-- StrEd -- 26 30 0 0 0 0 0 0 0 0999 V2000 -0.9961 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4949 0.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4949 -0.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0049 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4949 0.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9961 1.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4949 -0.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9961 -1.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5094 0.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5094 -0.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9961 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9961 1.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4949 2.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9961 -1.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4949 -2.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5119 0.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5119 -0.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0049 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4949 2.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4949 -2.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0227 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5094 -0.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5094 0.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5119 -0.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5119 0.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0227 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 14 20 1 0 0 0 0 16 21 2 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 7 11 1 0 0 0 0 13 19 1 0 0 0 0 15 20 2 0 0 0 0 17 21 1 0 0 0 0 25 26 1 0 0 0 0 M END > C26H18 > 330.43 > 1499-10-1 > 9,10-DIPHENYLANTHRACENE $$$$ -- StrEd -- 19 18 0 0 0 0 0 0 0 0999 V2000 -2.1598 -0.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3040 -0.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0391 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4308 -0.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9007 -0.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4192 -0.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7684 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2924 -0.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6297 -0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1543 -0.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5090 -0.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0275 -0.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3708 -0.7495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5209 0.7495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8833 -0.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7626 -0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6239 -0.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4916 -0.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3708 -0.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > C17H34O2 > 270.456 > 506-12-7 > HEPTADECANOIC ACID $$$$ -- StrEd -- 23 26 0 0 1 0 0 0 0 0999 V2000 1.8281 -0.1300 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9461 -0.6257 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8554 0.8832 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7919 -0.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0945 -0.1300 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9461 -1.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9708 1.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8001 1.1653 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9512 1.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3862 0.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7955 -0.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0945 0.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0699 -2.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1370 2.1210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8037 -1.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6444 -0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6691 -2.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5098 -0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5098 -1.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3862 -2.0689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8281 -1.1131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9271 0.4313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0425 -1.0693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 8 14 1 1 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 13 15 1 0 0 0 0 18 19 1 0 0 0 0 1 21 1 6 0 0 0 2 22 1 1 0 0 0 5 23 1 6 0 0 0 M END > C18H24O2 > 272.387 > 50-28-2 > BETA-ESTRADIOL $$$$ -- StrEd -- 28 31 0 0 1 0 0 0 0 0999 V2000 0.6366 -0.7883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4976 -0.2486 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2607 -0.3062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6700 -1.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4855 0.7366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4768 -0.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0793 -0.8215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2971 0.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1607 -2.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4313 1.0852 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5670 1.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5673 1.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0468 0.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0579 -1.8311 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9886 -0.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1247 0.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7132 2.0705 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4408 1.0156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9342 -2.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8557 -0.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0281 2.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7197 2.2948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8557 -1.8886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7197 -2.3707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6790 0.2303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4429 -1.1035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3638 -1.1823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1035 -2.7891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 1 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 1 0 0 0 10 17 1 0 0 0 0 10 18 1 6 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 6 0 0 0 19 23 1 0 0 0 0 23 24 1 6 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 20 23 1 0 0 0 0 1 25 1 1 0 0 0 2 26 1 6 0 0 0 3 27 1 6 0 0 0 14 28 1 1 0 0 0 M END > C21H36O3 > 336.52 > 1098-45-9 > 5BETA-PREGNANE-3ALPHA,17ALPHA,20ALPHA-TRIOL $$$$ -- StrEd -- 23 24 0 0 1 0 0 0 0 0999 V2000 0.4265 1.5014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4368 1.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4265 0.5017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2932 1.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3035 1.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2965 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1632 1.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2932 2.9993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1702 1.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3035 0.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2965 -0.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1632 0.4982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0299 1.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0334 1.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1702 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4333 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1632 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9001 1.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0334 0.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4333 -2.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1632 -2.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9001 0.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2965 -2.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 15 19 1 0 0 0 0 21 23 2 0 0 0 0 M END > C18H19NO4 > 313.353 > 3483-82-7 > N-BENZOYL-L-TYROSINE ETHYL ESTER $$$$ -- StrEd -- 24 27 0 0 1 0 0 0 0 0999 V2000 0.9691 -0.6341 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0942 -0.1385 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8524 -0.1273 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9691 -1.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7725 -0.6341 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0942 0.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8579 0.8833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8243 -0.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0996 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7781 -1.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6613 -0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7781 0.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9691 1.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8326 1.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 1.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4251 0.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6613 -2.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5418 -0.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1483 2.1681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5418 -1.6586 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4251 -2.1681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9691 0.3267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0804 -0.9747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8634 -0.9553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 1 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 1 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 14 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 1 0 0 0 7 13 1 0 0 0 0 9 10 2 0 0 0 0 14 16 1 0 0 0 0 18 20 1 0 0 0 0 1 22 1 1 0 0 0 2 23 1 6 0 0 0 3 24 1 6 0 0 0 M END > C19H28O2 > 288.43 > 53-43-0 > DEHYDROEPIANDROSTERONE $$$$ -- StrEd -- 25 28 0 0 1 0 0 0 0 0999 V2000 0.9721 -0.4455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1031 0.0641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8660 0.0446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9581 -1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7686 -0.4373 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1114 1.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8939 1.0639 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8408 -0.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0919 -1.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7883 -1.4454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6571 0.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 0.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9998 1.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8548 1.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9997 2.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4452 0.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6821 -1.9551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5511 -0.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1918 2.3451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5511 -1.4510 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4452 -1.9495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9581 0.4791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0975 -0.8076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9078 -0.7882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8077 -2.3451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 1 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 1 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 14 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 6 0 0 0 7 13 1 0 0 0 0 9 10 1 0 0 0 0 14 16 1 0 0 0 0 18 20 1 0 0 0 0 1 22 1 1 0 0 0 2 23 1 6 0 0 0 3 24 1 6 0 0 0 10 25 1 6 0 0 0 M END > C19H30O2 > 290.446 > 53-41-8 > ANDROSTERONE $$$$ -- StrEd -- 13 12 0 0 0 0 0 0 0 0999 V2000 -1.7345 -0.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6103 0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8616 0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7345 -1.2497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4832 -0.2459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6103 1.2497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 -0.2459 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8644 0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7345 -0.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6075 0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7345 -1.2497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6075 1.2497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4832 -0.2459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 M END > C6H12N2O4S > 208.238 > 3183-08-2 > LANTHIONINE $$$$ -- StrEd -- 11 10 0 0 1 0 0 0 0 0999 V2000 -0.4408 0.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2754 -0.2086 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4481 -0.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1790 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1889 -1.2087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2728 0.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0111 -0.3494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2630 1.2087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1840 0.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2703 -0.9296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0111 0.6358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 6 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > C6H11NO4 > 161.158 > 1118-90-7 > L-2-AMINOADIPIC ACID $$$$ -- StrEd -- 27 26 0 0 1 0 0 0 0 0999 V2000 3.4646 0.0074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5967 0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3276 0.5224 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4891 -0.9930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -0.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5867 1.4834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2252 0.0418 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3129 1.5080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8753 0.4732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7434 -1.0175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0832 0.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2347 -0.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0123 -0.0318 0.0000 Ca 0 0 0 0 0 0 0 0 0 0 0 0 6.0734 1.5325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8409 -0.5271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7188 -0.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5867 -0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7188 0.9686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4644 -0.0318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5867 -1.5325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3374 -0.5271 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4644 0.9686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2053 -0.0318 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3374 -1.5325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0832 -0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2053 0.9686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0832 -1.5325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 6 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 1 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 6 0 0 0 21 23 1 0 0 0 0 21 24 1 6 0 0 0 23 25 1 0 0 0 0 23 26 1 1 0 0 0 25 27 1 0 0 0 0 M END > C12H18CaO14 > 426.34 > 3470-37-9 > 2-KETO-D-GLUCONIC ACID HEMICALCIUM SALT $$$$ -- StrEd -- 23 22 0 0 1 0 0 0 0 0999 V2000 0.7344 0.9372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5262 -0.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6935 1.2496 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0055 1.6141 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2743 -0.6961 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4362 0.5782 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9018 2.2334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9482 1.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2251 -0.3863 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0659 -1.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3925 0.8852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1564 0.3206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6908 1.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9733 -1.0550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8031 -2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1046 0.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6444 1.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3128 -0.9536 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3925 2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3512 -1.9538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3131 -1.0029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3181 -1.0742 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.5289 -1.1290 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 6 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 6 11 1 1 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 6 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 18 16 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 6 9 1 0 0 0 0 M END > C10H16KNO9S2 > 397.47 > 3952-98-5 > SINIGRIN $$$$ -- StrEd -- 21 21 0 0 1 0 0 0 0 0999 V2000 -0.1042 0.6454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1042 -0.3636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9920 1.1386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7272 1.1442 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9920 -0.8710 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7525 -0.8710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8544 0.6454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6235 0.6454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7272 2.1449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8544 -0.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 -1.8687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7525 -1.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3421 1.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.6454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4830 1.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6235 -0.3383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6094 -2.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1211 -2.3591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8544 2.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3511 1.4909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3511 0.6567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 6 0 0 0 5 10 1 0 0 0 0 5 11 1 1 0 0 0 6 12 1 0 0 0 0 7 13 1 1 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 1 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 13 20 2 0 0 0 0 15 21 1 0 0 0 0 7 10 1 0 0 0 0 M END > C11H19NO9 > 309.273 > 131-48-6 > N-ACETYLNEURAMINIC ACID $$$$ -- StrEd -- 18 20 0 0 1 0 0 0 0 0999 V2000 0.0724 -0.8430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7831 -0.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9057 -0.6842 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5156 -1.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6832 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7468 0.8430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3489 0.2020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6220 -1.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5021 -1.6038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5333 -0.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5968 1.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3437 0.0628 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5082 -0.9155 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4914 0.9043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4111 -0.5448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0376 0.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4111 -1.3585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7757 1.7515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 1 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 12 16 1 1 0 0 0 13 17 1 6 0 0 0 16 18 1 0 0 0 0 5 9 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 M END > C10H12N4O4 > 252.23 > 890-38-0 > 2'-DEOXYINOSINE $$$$ -- StrEd -- 8 8 0 0 0 0 0 0 0 0999 V2000 0.0073 1.0004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8620 0.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8693 0.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8620 -0.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7360 1.0004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8693 -0.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0004 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0073 -1.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 6 8 1 0 0 0 0 M END > C5H4ClNO > 129.546 > 2-CHLORO-6-HYDROXYPYRIDINE $$$$ -- StrEd -- 20 21 0 0 1 0 0 0 0 0999 V2000 1.8028 0.4873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1304 -0.2350 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7806 0.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4946 1.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1246 -0.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3296 -1.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4562 1.0043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0796 -0.6647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1827 2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2709 -1.0447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4609 -1.7109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1479 1.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2642 -1.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3424 -2.7043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8237 2.7043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9026 -0.4842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8959 -0.6835 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.3349 0.1853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8237 -1.0634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6000 -1.6487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 10 13 1 1 0 0 0 11 14 1 6 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 17 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 M END > C9H14N3O7P > 307.2 > 1032-65-1 > 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE $$$$ -- StrEd -- 17 18 0 0 0 0 0 0 0 0999 V2000 -0.8083 -0.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1385 -0.3543 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 -1.0226 0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5526 -0.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6774 0.4824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0287 -0.8187 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.2278 -1.2802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9874 1.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5084 -0.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6808 0.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7227 0.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2226 1.2802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1451 -0.4406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6874 0.8336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2259 1.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1515 -0.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6874 0.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 8 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 15 17 2 0 0 0 0 9 11 1 0 0 0 0 16 17 1 0 0 0 0 M END > C10H10N4O2S > 250.281 > 68-35-9 > SULFADIAZINE $$$$ -- StrEd -- 43 47 0 0 1 0 0 0 0 0999 V2000 1.4121 1.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2033 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4738 0.7581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5780 2.1039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1275 0.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0328 -0.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2843 1.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3222 -0.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5208 2.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2932 1.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8903 0.2226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7959 -1.4595 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2272 1.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6017 -0.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6725 3.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2078 2.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 -1.7106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5208 -2.1560 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3789 0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9902 1.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5870 3.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3736 3.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9849 1.5447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5971 -2.6962 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2650 -3.1512 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4734 -1.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3170 -0.2890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7482 4.7858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3744 -2.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3267 -3.3787 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0042 -3.8098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1137 -2.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0803 -4.3831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0754 -2.5541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3170 -3.5302 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7862 -1.8670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2885 -3.8239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5968 -4.2316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7671 -2.1324 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0181 -3.1133 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5396 -4.7858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5016 -1.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9849 -3.4022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 12 6 1 1 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 15 21 2 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 6 0 0 0 19 27 1 0 0 0 0 21 28 1 0 0 0 0 24 29 1 1 0 0 0 24 30 1 0 0 0 0 25 31 1 1 0 0 0 29 32 1 0 0 0 0 30 33 1 6 0 0 0 34 32 1 1 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 6 0 0 0 36 39 1 0 0 0 0 37 40 1 0 0 0 0 37 41 1 6 0 0 0 39 42 1 6 0 0 0 40 43 1 1 0 0 0 9 10 2 0 0 0 0 14 19 1 0 0 0 0 21 22 1 0 0 0 0 25 30 1 0 0 0 0 39 40 1 0 0 0 0 M END > C27H30O16 > 610.53 > 153-18-4 > RUTIN $$$$ -- StrEd -- 20 22 0 0 0 0 0 0 0 0999 V2000 2.0592 -0.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 0.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4433 -1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0499 -0.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6811 0.7288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2942 1.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4462 -0.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8179 -2.0465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6659 0.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4311 -1.3828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0682 -0.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2913 1.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9130 0.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9010 2.0465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2940 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5290 -0.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2911 1.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5197 -0.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9039 0.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9010 0.4747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 18 19 1 0 0 0 0 M END > C15H10O5 > 270.241 > 520-36-5 > APIGENIN $$$$ -- StrEd -- 90 96 0 0 1 0 0 0 0 0999 V2000 -0.1274 -5.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1274 -5.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6645 -4.9964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4495 -4.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6645 -6.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4495 -6.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2414 -5.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0133 -5.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4495 -4.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2414 -5.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0133 -5.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4495 -6.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8052 -5.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5703 -5.0165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2349 -3.4929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1678 -3.9695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8052 -6.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5703 -6.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3891 -5.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8052 -4.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6912 -2.9359 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3891 -5.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8052 -6.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2886 -3.1509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4293 -3.9695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5301 -2.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3085 -3.0368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6912 -2.4529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8118 -1.3118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 -2.0904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1338 2.2650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2145 -3.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3085 -1.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3688 -2.4929 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3892 -0.4261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8185 4.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6912 -0.7148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5033 -1.6073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1338 2.7080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5099 -2.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1474 -0.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7316 -0.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7716 4.7881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3353 5.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2012 0.2048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5097 5.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8522 0.7214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7178 -0.1442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5636 0.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3289 -0.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2884 4.0097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1945 4.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9261 0.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4832 0.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1208 5.8554 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5499 6.9358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5904 1.3321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3289 0.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6711 3.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2346 3.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8522 5.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6510 4.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5301 1.4663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5434 0.6274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2216 0.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0671 -0.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7449 5.0567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4226 5.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8118 1.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0535 1.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6307 0.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1675 2.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0537 3.6944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2886 2.0703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0201 1.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1409 4.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7650 4.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0872 5.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 6.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 2.4060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7984 1.6678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3424 2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6510 2.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2415 1.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7113 3.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 4.5265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5636 2.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0806 3.2514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5434 2.5065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0872 3.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 21 15 1 6 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 28 24 1 1 0 0 0 26 29 1 0 0 0 0 26 30 2 0 0 0 0 27 31 1 0 0 0 0 27 32 1 6 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 35 29 1 6 0 0 0 31 36 1 0 0 0 0 33 37 1 0 0 0 0 33 38 2 0 0 0 0 34 39 1 0 0 0 0 34 40 1 1 0 0 0 35 41 1 0 0 0 0 42 35 1 0 0 0 0 36 43 1 0 0 0 0 36 44 2 0 0 0 0 45 37 1 1 0 0 0 39 46 1 0 0 0 0 47 41 1 0 0 0 0 41 48 2 0 0 0 0 42 49 1 0 0 0 0 42 50 1 0 0 0 0 43 51 1 1 0 0 0 52 43 1 0 0 0 0 45 53 1 0 0 0 0 54 45 1 0 0 0 0 46 55 1 0 0 0 0 46 56 2 0 0 0 0 47 57 1 0 0 0 0 47 58 1 0 0 0 0 51 59 1 0 0 0 0 51 60 1 0 0 0 0 52 61 1 0 0 0 0 52 62 1 0 0 0 0 63 53 1 0 0 0 0 53 64 2 0 0 0 0 54 65 1 0 0 0 0 54 66 1 0 0 0 0 55 67 1 6 0 0 0 68 55 1 0 0 0 0 57 69 1 0 0 0 0 57 70 1 1 0 0 0 58 71 1 0 0 0 0 59 72 1 0 0 0 0 59 73 2 0 0 0 0 63 74 1 0 0 0 0 63 75 1 0 0 0 0 67 76 1 0 0 0 0 67 77 1 0 0 0 0 68 78 1 0 0 0 0 68 79 1 0 0 0 0 70 80 1 0 0 0 0 70 81 2 0 0 0 0 74 82 1 0 0 0 0 74 83 1 6 0 0 0 75 84 1 0 0 0 0 76 85 1 0 0 0 0 76 86 2 0 0 0 0 80 87 1 0 0 0 0 83 88 1 0 0 0 0 83 89 2 0 0 0 0 88 90 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 19 22 1 0 0 0 0 69 71 1 0 0 0 0 72 80 1 0 0 0 0 82 84 1 0 0 0 0 85 88 1 0 0 0 0 M END > C62H86N12O16 > 1255.44 > 50-76-0 > ACTINOMYCIN D $$$$ -- StrEd -- 45 49 0 0 0 0 0 0 0 0999 V2000 -0.0694 -0.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7776 -0.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9692 -0.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3357 0.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0120 0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7776 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6565 -0.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9692 -1.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8481 -0.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3301 1.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3475 1.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2888 1.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0851 -2.0904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6565 -2.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5352 -0.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8589 -2.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7271 -0.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0480 2.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6352 2.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 1.6219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5352 -1.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4353 -0.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7430 -1.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6271 -0.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9107 2.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4193 -2.1009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3140 -0.5777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6377 -2.0690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2022 0.9402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2037 -0.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3140 -1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6271 1.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1079 0.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0932 -0.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6869 -2.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0904 2.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6564 1.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3646 -1.4831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6098 -0.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4113 -2.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 -3.1557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9534 3.1557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3714 3.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8802 2.6553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6098 1.0095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 2 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 12 20 2 0 0 0 0 14 21 2 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 17 24 1 0 0 0 0 18 25 2 0 0 0 0 21 26 1 0 0 0 0 27 22 1 0 0 0 0 23 28 1 0 0 0 0 29 24 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 34 39 2 0 0 0 0 35 40 1 0 0 0 0 35 41 2 0 0 0 0 36 42 1 0 0 0 0 36 43 2 0 0 0 0 37 44 1 0 0 0 0 37 45 2 0 0 0 0 8 13 1 0 0 0 0 10 12 1 0 0 0 0 15 21 1 0 0 0 0 17 23 1 0 0 0 0 19 25 1 0 0 0 0 M END > C30H26N2O13 > 622.54 > 1461-15-0 > CALCEIN $$$$ -- StrEd -- 17 19 0 0 0 0 0 0 0 0999 V2000 -1.8619 0.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0866 -0.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8067 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9202 1.3533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 0.0751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2450 -1.2561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4376 0.7754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9624 -0.9810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8846 1.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6169 -0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1870 -1.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5562 -0.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3344 -0.8142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7091 0.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2708 -0.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6483 1.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4376 0.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 7 9 2 0 0 0 0 8 11 2 0 0 0 0 16 17 1 0 0 0 0 M END > C12H11N5 > 225.253 > 1214-39-7 > 6-BENZYLAMINOPURINE $$$$ -- StrEd -- 12 13 0 0 0 0 0 0 0 0999 V2000 -0.5405 0.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4231 -0.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5312 0.5956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2421 1.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4868 -0.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3331 -1.0041 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0106 -0.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1692 0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2939 -0.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0183 -0.3999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2135 -0.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0183 -0.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 M END > C8H8N2OS > 180.23 > 1747-60-0 > 2-AMINO-6-METHOXYBENZOTHIAZOLE $$$$ -- StrEd -- 17 18 0 0 1 0 0 0 0 0999 V2000 -0.7451 -0.2356 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2290 -0.3726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2322 0.6201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4349 -0.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5950 -1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8609 0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2222 0.4383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3380 -0.5490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5876 -1.4653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0369 -2.0971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8562 0.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9435 1.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2173 -1.0229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2222 -0.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4801 1.0308 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7250 2.0971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2173 -0.8281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 1 1 0 0 0 8 13 1 6 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 14 17 2 0 0 0 0 7 8 1 0 0 0 0 11 14 1 0 0 0 0 M END > C9H11FN2O5 > 246.195 > 50-91-9 > 5-FLUORO-2'-DEOXYURIDINE $$$$ -- StrEd -- 17 18 0 0 1 0 0 0 0 0999 V2000 -0.7451 -0.2356 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2290 -0.3726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2322 0.6201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4349 -0.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5950 -1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8609 0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2222 0.4383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3380 -0.5490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5876 -1.4653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0369 -2.0971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8562 0.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9435 1.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2173 -1.0229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2222 -0.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4801 1.0308 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7250 2.0971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2173 -0.8281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 1 1 0 0 0 8 13 1 6 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 14 17 2 0 0 0 0 7 8 1 0 0 0 0 11 14 1 0 0 0 0 M END > C9H11ClN2O5 > 262.65 > 50-90-8 > 5-CHLORO-2'-DEOXYURIDINE $$$$ -- StrEd -- 18 19 0 0 1 0 0 0 0 0999 V2000 -0.7438 -0.2405 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2365 -0.3798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4272 -0.9791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2275 0.6163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6019 -1.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8595 0.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3445 -0.5560 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2380 -1.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2158 0.4270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5902 -1.4653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0315 -2.0988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8504 0.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2119 -1.0448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9386 1.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2158 -0.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4734 1.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7152 2.0988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2119 -0.8346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 6 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 7 13 1 6 0 0 0 9 14 1 1 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 7 9 1 0 0 0 0 12 15 1 0 0 0 0 M END > C10H14N2O6 > 258.231 > 1463-10-1 > 5-METHYLURIDINE $$$$ -- StrEd -- 19 20 0 0 1 0 0 0 0 0999 V2000 -0.5946 0.0572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3715 -0.1225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3267 -0.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0219 0.9608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6982 -1.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0356 0.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2113 -0.1225 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0181 0.8437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6861 -1.2655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0423 -1.8317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0236 0.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1148 -0.5443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7012 1.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3419 -0.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6795 1.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2047 -1.5650 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4072 2.5393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3300 -0.7021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3300 -2.5393 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 1 6 0 0 0 8 13 1 1 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 16 19 2 0 0 0 0 7 8 1 0 0 0 0 11 14 1 0 0 0 0 M END > C10H13N5O4 > 267.245 > 30516-87-1 > 3'-AZIDO-3'-DEOXYTHYMIDINE $$$$ -- StrEd -- 15 16 0 0 0 0 0 0 0 0999 V2000 1.2077 -0.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2710 0.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8528 0.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5535 -1.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5574 -0.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3432 1.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3135 1.4180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8412 0.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5418 -1.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4502 0.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1869 -0.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3019 -0.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 1.1057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2631 -1.4180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1869 0.0452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 10 5 1 0 0 0 0 8 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 6 7 1 0 0 0 0 9 11 1 0 0 0 0 M END > C11H11NO3 > 205.213 > 1821-52-9 > DL-INDOLE-3-LACTIC ACID $$$$ -- StrEd -- 26 30 0 0 0 0 0 0 0 0999 V2000 -0.4932 -1.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4932 -1.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9927 -0.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9927 -2.1620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9927 -0.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9927 -2.1620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9950 -0.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4932 0.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9950 -2.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 -0.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4932 0.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 -2.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4977 0.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4977 -1.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4977 0.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4977 -1.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9950 1.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4999 0.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4999 0.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 1.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4977 2.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0090 1.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0090 1.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4977 2.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4999 2.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4999 2.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 23 26 2 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 12 16 1 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 M END > C24H16N2 > 332.4 > 1662-01-7 > 4,7-DIPHENYL-1,10-PHENANTHROLINE $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0999 V2000 0.2504 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2432 0.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2432 -0.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2472 0.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2472 -0.8632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7553 -0.8632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7553 0.8632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7553 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 9 1 0 0 0 0 M END > C6H6N2O > 122.127 > 98-92-0 > NICOTINAMIDE $$$$ -- StrEd -- 17 18 0 0 1 0 0 0 0 0999 V2000 0.2734 -0.1129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2512 0.8760 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6582 -0.4499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2400 -0.3958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6996 1.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2051 1.2130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2687 0.3385 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9476 -1.4165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8060 0.4117 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2734 0.3036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8171 0.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8045 1.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7535 -0.5517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0523 1.4165 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7503 -0.5453 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8060 0.2909 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8060 1.1462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 3 8 1 1 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 6 0 0 0 10 12 1 0 0 0 0 10 13 1 6 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 7 5 1 1 0 0 0 6 9 1 0 0 0 0 M END > C8H11Cl3O6 > 309.53 > 15879-93-3 > ALPHA-CHLORALOSE $$$$ -- StrEd -- 18 20 0 0 1 0 0 0 0 0999 V2000 1.4509 0.2312 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1427 -0.7225 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6309 0.8040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4482 0.2312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1454 -0.7225 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9627 -1.2954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1570 0.2312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7622 -0.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4536 -1.5541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 0.6353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2275 -1.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6636 -0.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3811 1.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8841 0.0451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3785 1.5745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6954 0.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6636 0.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1490 -0.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 7 3 1 1 0 0 0 4 8 1 0 0 0 0 5 9 1 1 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 6 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 15 16 1 0 0 0 0 M END > C12H20O6 > 260.287 > 14686-89-6 > DIACETONE-D-GLUCOSE $$$$ -- StrEd -- 17 18 0 0 1 0 0 0 0 0999 V2000 -0.7846 -0.2087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1968 -0.2742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3148 0.6101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4276 -0.9959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6377 -1.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7558 0.5524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2937 0.3661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3618 -0.6233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1652 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6349 -1.2243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0840 -1.9931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7530 0.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0704 1.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2068 -1.1639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1965 -0.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9025 1.9931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2068 -0.4659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 6 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 7 13 1 1 0 0 0 8 14 1 6 0 0 0 10 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 2 0 0 0 0 7 8 1 0 0 0 0 12 15 1 0 0 0 0 M END > C8H11N3O6 > 245.192 > 54-25-1 > 6-AZAURIDINE $$$$ -- StrEd -- 26 29 0 0 1 0 0 0 0 0999 V2000 -1.6207 0.3695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8901 -0.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 0.1888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1882 1.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 0.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 -1.2975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3423 0.8817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0399 -0.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1890 1.1505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8314 -0.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0671 -1.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2240 0.3988 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0352 -0.5753 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7131 0.1175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8019 -1.3521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1228 0.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7238 -1.2975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5739 -0.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2276 1.8307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4557 0.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5446 -1.3899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3082 -0.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4767 1.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1983 0.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3710 1.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2276 1.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 1 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 12 16 1 1 0 0 0 13 17 1 6 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 5 9 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 25 26 1 0 0 0 0 M END > C17H17N5O4 > 355.35 > 305808-19-9 > N6-BENZOYL-2'-DEOXYADENOSINE $$$$ -- StrEd -- 34 33 0 0 0 0 0 0 0 0999 V2000 -0.4164 0.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4164 -0.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3074 -0.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3074 0.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1867 0.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1867 -0.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0773 -0.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0773 0.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9570 0.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9570 -0.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8243 -0.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8243 0.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7154 0.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7154 -0.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5946 -0.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5946 0.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4971 0.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4971 -0.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3768 -0.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3768 0.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2674 0.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2674 -0.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1466 -0.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1466 0.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0491 0.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0491 -0.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9283 -0.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9283 0.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8075 0.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8075 -0.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6758 -0.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6758 0.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5778 0.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5778 -0.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 M END > C34H70 > 478.93 > 14167-59-0 > N-TETRATRIACONTANE $$$$ -- StrEd -- 14 16 0 0 0 0 0 0 0 0999 V2000 -0.3346 0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3346 -0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 0.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2061 0.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 -0.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2061 -0.9967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3915 0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0752 0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3915 -0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0752 -0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3449 0.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3449 -0.8064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9419 -0.9967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9419 -0.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 12 14 1 0 0 0 0 M END > C11H6O3 > 186.167 > 66-97-7 > PSORALEN $$$$ -- StrEd -- 36 39 0 0 0 0 0 0 0 0999 V2000 -0.0105 -0.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 0.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8534 -0.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8575 -0.9903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8575 0.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8534 0.9903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8534 -1.9974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7257 -0.4847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7298 -0.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8575 1.9974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7298 0.4847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7341 0.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7257 -2.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 -2.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6021 -0.9903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7298 2.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 2.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6021 0.9903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7257 -3.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 -3.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4701 -0.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6021 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7298 3.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 3.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4703 0.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6021 1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8534 -4.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3338 -0.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4701 -2.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8575 4.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3342 0.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4703 2.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2105 -0.4847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4701 -3.5017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2105 0.4847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4703 3.5017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 7 3 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 10 5 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 15 9 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 18 12 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 20 27 1 0 0 0 0 24 30 1 0 0 0 0 M END > C24H40N8O4 > 504.63 > 58-32-2 > DIPYRIDAMOLE $$$$ -- StrEd -- 11 10 0 0 0 0 0 0 0 0999 V2000 -1.7780 -0.0458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8728 0.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2556 -0.8932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5894 -0.6284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4353 0.7102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0422 -0.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8535 0.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6866 -0.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9209 1.2760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6143 -1.2760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5894 0.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 2 6 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 M END > C4H9NO5S > 183.185 > 504-33-6 > DL-HOMOCYSTEIC ACID $$$$ -- StrEd -- 9 8 0 0 1 0 0 0 0 0999 V2000 0.8668 -0.2552 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7335 0.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0097 0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8740 -1.2568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5954 -0.2408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7264 1.2568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8595 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7262 0.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5954 -0.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > C6H13NO2 > 131.175 > 327-56-0 > D-NORLEUCINE $$$$ -- StrEd -- 12 11 0 0 0 0 0 0 0 0999 V2000 0.8399 0.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6112 -0.4801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7953 0.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3297 -0.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5366 0.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0215 1.7556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8447 0.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5583 -1.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0661 -0.0951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5787 1.5535 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5366 1.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > C7H13NO3S > 191.251 > 1115-47-5 > N-ACETYL-DL-METHIONINE $$$$ -- StrEd -- 36 37 0 0 0 0 0 0 0 0999 V2000 3.4633 -2.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3325 -2.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5986 -2.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4633 -1.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4359 -3.8955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2487 -2.4858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7246 -2.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5986 -0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4132 -4.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9207 -3.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8552 -2.8945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7246 -1.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8552 -2.8945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7246 -2.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5986 -2.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7246 -1.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4633 -2.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5986 -0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3325 -2.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4633 -1.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2487 -2.4858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4359 -3.8955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9207 -3.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4132 -4.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4182 3.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4182 4.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2829 4.0975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4182 2.5892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2829 3.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4182 1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4182 1.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2829 1.5882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4182 0.0892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2829 1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 2 0 0 0 0 33 36 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 20 22 2 0 0 0 0 25 26 1 0 0 0 0 M END > C25H32N6O5 > 496.57 > 27885-92-3 > IMIDOCARB DIPROPIONATE $$$$ -- StrEd -- 31 31 0 0 1 0 0 0 0 0999 V2000 0.1758 -0.5806 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1612 -0.6011 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3517 -1.4148 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2617 0.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 -1.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7132 0.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4271 -1.3821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1062 -2.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2594 0.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0835 -2.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6413 -1.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2390 1.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3144 -0.9118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0953 -2.4369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1812 -0.7115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7869 1.9627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3470 0.0737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1484 -1.4474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0930 -2.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 0.5440 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0276 -0.9773 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1198 -2.4492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0766 0.0206 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2630 1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8863 -1.5046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9517 0.4907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4166 2.0608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0930 1.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9517 2.4575 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2384 2.4248 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 0.9528 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 1 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 17 1 1 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 6 0 0 0 20 23 1 0 0 0 0 20 24 1 1 0 0 0 21 25 1 1 0 0 0 23 26 1 6 0 0 0 24 27 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 8 10 1 0 0 0 0 21 23 1 0 0 0 0 M END > C18H25Cl3O10 > 507.75 > 19351-63-4 > SECOLOGANIN $$$$ -- StrEd -- 38 45 0 0 0 0 0 0 0 0999 V2000 0.0018 0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0123 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8591 1.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 1.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 -1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 -1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8450 2.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7340 0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 2.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8591 -2.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7165 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 -2.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5913 1.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0158 2.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7024 2.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 1.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7340 2.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6054 -1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0123 -2.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7165 -2.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5774 -1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7024 -2.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5738 2.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4522 0.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0158 3.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7024 3.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 2.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4662 0.5147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7340 3.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6054 -2.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4662 -0.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0123 -3.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7024 -3.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5633 -2.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4347 -0.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7024 -3.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 1 0 0 0 0 6 14 2 0 0 0 0 7 15 2 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 2 0 0 0 0 10 19 1 0 0 0 0 11 20 2 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 2 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 2 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 2 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 7 11 1 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 14 21 1 0 0 0 0 17 25 2 0 0 0 0 19 29 2 0 0 0 0 22 32 2 0 0 0 0 24 36 2 0 0 0 0 M END > C30H16O8 > 504.45 > 548-04-9 > HYPERICIN $$$$ -- StrEd -- 14 13 0 0 0 0 0 0 0 0999 V2000 1.6538 -0.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9756 0.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6333 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 -0.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3074 -1.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6742 0.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2831 -0.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6419 0.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9613 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5924 0.0636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3280 1.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2798 0.9201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9817 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9613 1.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 M END > C12H22O2 > 198.305 > 65423-25-8 > 11-DODECENOIC ACID $$$$ -- StrEd -- 22 23 0 0 0 0 0 0 0 0999 V2000 0.7215 -0.9433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6552 -1.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 0.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5256 -0.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6552 -2.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9970 0.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5591 0.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9639 -1.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6744 0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3904 -1.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5201 -2.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9913 0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 1.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9887 0.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6993 -2.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3904 -2.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4269 1.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6550 -1.7035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8781 -0.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3904 -2.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8106 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 11 17 2 0 0 0 0 14 18 1 0 0 0 0 19 16 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 10 13 1 0 0 0 0 12 17 1 0 0 0 0 15 18 2 0 0 0 0 M END > C19H25ClN2 > 316.87 > 113-52-0 > IMIPRAMINE HYDROCHLORIDE $$$$ -- StrEd -- 30 33 0 0 1 0 0 0 0 0999 V2000 2.2243 0.4915 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2669 0.1917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8078 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9954 1.5006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0336 1.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2767 -0.8011 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3933 0.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3249 1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2308 -1.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1573 1.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9303 2.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9620 0.6753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4095 -1.3104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4641 0.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 2.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4288 1.0234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4578 -0.8075 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4095 -2.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3249 -1.3104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4578 -2.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3249 -2.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1953 -0.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3249 -0.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1953 -2.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0786 -1.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0786 -2.3195 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9620 -2.8320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4088 -1.5683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3933 -0.2434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4480 -1.7715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 1 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 1 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 1 0 0 0 6 9 1 0 0 0 0 14 17 1 0 0 0 0 20 21 2 0 0 0 0 25 26 1 0 0 0 0 6 28 1 6 0 0 0 13 29 1 1 0 0 0 17 30 1 6 0 0 0 M END > C23H34O4 > 374.52 > 2381-45-5 > 17ALPHA-HYDROXYPREGNENOLONE 17-ACETATE $$$$ -- StrEd -- 11 10 0 0 0 0 0 0 0 0999 V2000 -0.1577 -0.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1577 -1.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4756 0.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1450 -0.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1475 -1.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4653 0.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7977 -0.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7977 -0.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7850 -0.7104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7850 -0.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0109 1.4401 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 6 8 1 0 0 0 0 M END > C8H12ClNO > 173.642 > 60-19-5 > TYRAMINE HYDROCHLORIDE $$$$ -- StrEd -- 11 9 0 0 0 0 0 0 0 0999 V2000 -1.7826 -0.3276 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9082 0.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4813 0.3734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5656 -0.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2166 -1.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0410 -0.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8238 0.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6911 -0.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6718 -1.3851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5656 0.0988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0120 1.3851 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > C6H15ClN2O2 > 182.65 > 51-83-2 > CARBACHOL $$$$ -- StrEd -- 11 9 0 0 0 0 0 0 0 0999 V2000 -1.7731 -0.3274 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9016 0.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2121 -1.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4761 0.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5555 -0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0421 -0.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 0.1347 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6816 -0.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6696 -1.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5555 0.1156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0108 1.3771 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > C7H16INOS > 289.181 > 1866-15-5 > ACETYLTHIOCHOLINE IODIDE $$$$ -- StrEd -- 29 32 0 0 1 0 0 0 0 0999 V2000 1.4929 -0.9694 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6292 -1.4669 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4929 0.0162 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4458 -1.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2225 -0.9694 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6292 -2.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4458 0.3170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6292 0.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0325 -0.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0801 -1.4669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2225 0.0162 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2225 -2.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0801 -2.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9410 -0.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0801 -0.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0801 0.5046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9410 -2.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8044 -1.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8044 -2.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6681 -2.9649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5018 -1.9850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6381 -0.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2314 -2.0923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4413 0.3202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 1.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6681 1.5537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9860 1.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2402 2.9649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4874 1.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 1 0 0 0 11 16 1 1 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 18 19 1 0 0 0 0 1 21 1 6 0 0 0 2 22 1 1 0 0 0 5 23 1 6 0 0 0 7 24 1 0 0 0 0 1 2 1 0 0 0 0 7 25 1 1 0 0 0 1 3 1 0 0 0 0 25 26 2 0 0 0 0 1 4 1 0 0 0 0 25 27 1 0 0 0 0 2 5 1 0 0 0 0 27 28 1 0 0 0 0 3 29 1 1 0 0 0 M END > C21H30O5 > 362.47 > 50-23-7 > HYDROCORTISONE $$$$ -- StrEd -- 13 11 0 0 0 0 0 0 0 0999 V2000 -1.7541 0.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6490 -0.2901 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9086 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4481 -0.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1017 -1.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3250 0.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 0.0849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8182 -0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7130 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7717 -1.4477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5587 -0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4481 -0.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4477 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > C9H20ClNO2 > 209.716 > 2963-78-2 > BUTYRYLCHOLINE CHLORIDE $$$$ -- StrEd -- 22 23 0 0 0 0 0 0 0 0999 V2000 0.4245 0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2988 -0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4244 -0.2464 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 0.4245 1.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2988 -1.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2893 0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4244 1.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2988 1.7440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 -1.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0349 -0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2893 1.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1605 -0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0349 -1.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 -2.7519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1605 1.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0317 0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9060 -1.7471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0317 1.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1605 2.7519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9060 -0.2464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7297 -2.7104 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 8 12 2 0 0 0 0 11 14 1 0 0 0 0 17 19 1 0 0 0 0 M END > C15H11ClO6 > 322.7 > 528-58-5 > CYANIDIN CHLORIDE $$$$ -- StrEd -- 24 26 0 0 0 0 0 0 0 0999 V2000 -0.4285 -0.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4285 0.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2821 -0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4253 -0.7834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2821 1.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4253 1.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -0.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4438 -2.0687 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 0.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2821 0.7344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4253 2.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9959 -0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3159 -2.5460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1261 -1.3862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2693 -2.7357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9959 1.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 1.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8557 -0.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8557 0.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 2.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9959 0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9499 2.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8557 1.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8557 2.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 8 4 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 12 18 2 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 7 9 2 0 0 0 0 18 19 1 0 0 0 0 23 24 1 0 0 0 0 M END > C17H14NO5P > 343.28 > 13989-98-5 > NAPHTHOL AS PHOSPHATE $$$$ -- StrEd -- 10 9 0 0 0 0 0 0 0 0999 V2000 0.3444 -0.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6237 0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0355 -1.4593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6237 -0.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6039 0.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0132 -1.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3172 -0.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2926 -0.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2926 -0.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4593 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 6 8 1 0 0 0 0 M END > C8H18BrN > 208.142 > 2-PROPYLPIPERIDINE HYDROBROMIDE $$$$ -- StrEd -- 42 46 0 0 1 0 0 0 0 0999 V2000 0.8979 1.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8633 0.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7637 2.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0367 2.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0026 0.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7244 0.4699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 3.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6297 1.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 2.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 0.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0173 -0.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6997 -0.5041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6692 3.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5054 2.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6853 2.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7099 0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8486 -0.9865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5657 -1.0258 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5054 3.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6789 4.9766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5610 2.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5757 1.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7099 -0.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8389 -1.9754 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5804 -2.0197 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4513 -0.5140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3912 3.9632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4270 2.5511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0419 -2.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6997 -2.5166 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4366 -2.5411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8882 -1.9754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6898 -3.5154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7639 -2.4476 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7787 -3.4661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6250 -1.9655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6643 -3.9630 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9127 -3.9876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4909 -2.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5007 -3.4562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6643 -4.9766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3912 -3.9630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 12 6 1 1 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 15 21 2 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 6 0 0 0 19 27 1 0 0 0 0 21 28 1 0 0 0 0 24 29 1 1 0 0 0 24 30 1 0 0 0 0 25 31 1 1 0 0 0 29 32 1 0 0 0 0 30 33 1 6 0 0 0 34 32 1 1 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 6 0 0 0 36 39 1 0 0 0 0 37 40 1 0 0 0 0 37 41 1 1 0 0 0 40 42 1 1 0 0 0 9 10 2 0 0 0 0 14 19 2 0 0 0 0 21 22 1 0 0 0 0 25 30 1 0 0 0 0 39 40 1 0 0 0 0 M END > C26H28O16 > 596.5 > 23284-18-6 > PELTATOSIDE $$$$ -- StrEd -- 12 13 0 0 0 0 0 0 0 0999 V2000 0.4309 -0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4309 0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4285 -0.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3023 -0.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4285 0.9979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3023 0.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2975 -0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1690 -0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2975 0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1690 0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1690 -0.9979 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1690 0.9979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 M END > C9H5ClO2 > 180.59 > 92-45-5 > 3-CHLOROCOUMARIN $$$$ -- StrEd -- 22 23 0 0 1 0 0 0 0 0999 V2000 -0.4856 -1.2698 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0064 -0.3928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9942 -2.1437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5162 -1.2698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0111 -0.3928 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9990 -2.1437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4948 -3.0237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0156 -0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5198 -1.2698 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5106 0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4893 -3.0237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0204 -0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5071 0.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5246 -1.2698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5154 0.4781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5106 1.4007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0064 1.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0204 1.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 2.1680 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0538 3.0237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5246 2.1254 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 6 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 6 11 1 1 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 6 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 6 9 1 0 0 0 0 18 19 1 0 0 0 0 M END > C12H13NO9 > 315.237 > 10344-94-2 > 4-NITROPHENYL-BETA-D-GLUCURONIDE $$$$ -- StrEd -- 25 27 0 0 0 0 0 0 0 0999 V2000 0.3093 -0.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6580 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9724 0.2735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6272 -1.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9724 0.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3211 -1.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9567 0.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6149 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0189 -2.1771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9567 0.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3019 -0.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2814 -0.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6198 0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9361 -2.5669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6198 0.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2746 1.8184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9718 -1.5791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2624 -1.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6074 0.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6076 0.3111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6116 2.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6540 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9253 -0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2706 1.3775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2706 -0.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 8 12 1 0 0 0 0 11 15 1 0 0 0 0 19 23 1 0 0 0 0 M END > C18H16O7 > 344.32 > 3,7-DIHYDROXY-3',4',5'-TRIMETHOXYFLAVONE $$$$ -- StrEd -- 19 21 0 0 0 0 0 0 0 0999 V2000 1.0522 0.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3099 0.0259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6488 1.6140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3434 -0.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7082 1.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5455 0.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 1.5043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3248 -0.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6894 1.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4656 0.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0026 0.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6379 -1.6140 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2724 0.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5688 -0.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1891 0.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4790 -1.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2925 -0.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0026 0.8781 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 7 8 2 0 0 0 0 10 12 1 0 0 0 0 17 18 1 0 0 0 0 M END > C14H8F2N2O > 258.227 > 2,5-BIS(3-FLUOROPHENYL)-1,3,4-OXADIAZOLE $$$$ -- StrEd -- 8 8 0 0 0 0 0 0 0 0999 V2000 -0.0036 -0.9993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8681 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8656 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8681 0.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7374 -0.9993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8656 0.4913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7374 -0.9993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0036 0.9993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 6 8 1 0 0 0 0 M END > C3H4N4O > 112.091 > 931-85-1 > 6-AZACYTOSINE $$$$ -- StrEd -- 19 20 0 0 1 0 0 0 0 0999 V2000 0.8608 0.0413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0251 -0.4902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7526 -0.4193 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8371 1.0424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0694 -1.4971 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7998 -1.4233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6089 0.1151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0428 1.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9612 -1.9608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7751 -2.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6828 -1.8988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 0.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0695 2.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9878 -2.9589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6670 -1.5591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7555 1.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9613 2.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7910 2.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6828 2.8940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 6 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 6 11 1 1 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 6 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 6 9 1 0 0 0 0 17 18 1 0 0 0 0 M END > C12H16O7 > 272.255 > 497-76-7 > ARBUTIN $$$$ -- StrEd -- 33 36 0 0 1 0 0 0 0 0999 V2000 1.2912 1.2203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2912 0.2088 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2413 1.5306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4177 1.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2912 2.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4177 -0.2854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2413 -0.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8314 0.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2221 1.7949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4443 2.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4482 1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4482 0.2240 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4177 -1.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8925 1.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4864 2.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8812 3.2279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3218 -0.2702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4482 -1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8274 1.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6282 0.1321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3218 -1.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1954 0.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3218 0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1954 -1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0649 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0649 -1.2661 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9385 -1.7336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9692 -2.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8274 -3.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1263 -3.2279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3218 -0.8793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4177 0.7068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4482 -0.7682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 6 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 1 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 1 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 18 21 2 0 0 0 0 25 26 1 0 0 0 0 2 31 1 6 0 0 0 6 32 1 1 0 0 0 12 33 1 6 0 0 0 M END > C25H36O5 > 416.56 > 1176-21-2 > 17ALPHA-HYDROXYPREGNENOLONE-3,17-DIACETATE $$$$ -- StrEd -- 36 39 0 0 1 0 0 0 0 0999 V2000 -0.6073 0.4683 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4791 0.9598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2504 0.9598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5889 -0.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3416 0.4683 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4932 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2504 1.9475 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1963 0.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4791 -1.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3416 -0.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1993 0.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3416 1.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6353 2.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1963 2.2581 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2365 2.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 1.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1993 -1.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0759 0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5348 3.2317 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0759 -0.5240 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5223 3.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8626 3.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9475 -1.0155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1809 2.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9475 -2.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1593 2.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1034 -2.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7775 -2.5040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7990 2.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1034 -3.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4467 1.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7775 2.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2411 -3.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 1.5440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5069 -0.0416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2504 -0.0834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 1 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 1 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 6 0 0 0 20 23 1 1 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 29 26 1 0 0 0 0 27 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 7 13 1 0 0 0 0 9 10 2 0 0 0 0 14 16 1 1 0 0 0 18 20 1 0 0 0 0 1 34 1 1 0 0 0 2 35 1 6 0 0 0 3 36 1 6 0 0 0 M END > C31H52O2 > 456.75 > 521-13-1 > CHOLESTERYL BUTYRATE $$$$ -- StrEd -- 30 33 0 0 1 0 0 0 0 0999 V2000 1.8589 1.3253 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8822 0.3350 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8125 1.6787 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9386 1.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9422 2.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0120 -0.1984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8626 0.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4295 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0927 2.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0817 1.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1116 0.2751 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0519 -1.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 3.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0963 2.8858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7052 -0.2285 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2017 -1.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6852 -1.2388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6055 0.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7453 0.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5456 -1.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4658 -0.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4658 -1.2888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3127 -1.8257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2627 -2.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3825 -3.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0963 -3.3827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8188 -0.5120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0519 0.8218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0082 -0.5820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6852 -2.2392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 1 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 1 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 7 8 1 0 0 0 0 10 11 1 0 0 0 0 16 17 1 0 0 0 0 21 22 1 0 0 0 0 2 27 1 6 0 0 0 6 28 1 1 0 0 0 11 29 1 6 0 0 0 17 30 1 6 0 0 0 M END > C23H36O3 > 360.54 > 906-83-2 > ALLOPREGNANOLONE ACETATE $$$$ -- StrEd -- 18 20 0 0 1 0 0 0 0 0999 V2000 0.5360 0.4233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4169 0.1825 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3116 -0.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9060 1.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1772 0.8338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7869 -0.7375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1632 0.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3547 -1.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9148 1.2951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0288 0.2940 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7855 -0.6665 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2547 -1.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0503 -0.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2443 -1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9513 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4368 -1.4269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0933 -1.1329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0933 1.6651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 6 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 1 1 0 0 0 11 16 1 6 0 0 0 13 17 2 0 0 0 0 15 18 1 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 14 17 1 0 0 0 0 M END > C10H12N4O4 > 252.23 > 550-33-4 > NEBULARINE $$$$ -- StrEd -- 23 25 0 0 1 0 0 0 0 0999 V2000 -0.6201 -0.3172 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6201 0.6856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1806 -0.8698 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4243 -0.9123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4385 1.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1948 1.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1240 -1.8300 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1019 -0.5296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0877 -1.8477 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4385 2.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2641 0.6856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1948 2.0815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4215 -2.6413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1081 -0.5296 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.6264 -2.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2641 2.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0825 1.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0939 -1.5925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0825 -0.5014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1081 0.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1870 -3.5413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0825 2.0815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2641 3.5413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 6 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 6 0 0 0 8 14 1 0 0 0 0 9 15 1 1 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 7 9 1 0 0 0 0 10 12 1 0 0 0 0 17 22 1 0 0 0 0 M END > C10H14N5O7P > 347.22 > 2'-ADENYLIC ACID $$$$ -- StrEd -- 21 23 0 0 0 0 0 0 0 0999 V2000 0.4473 -0.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3491 0.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3491 -0.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 -0.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5531 0.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 1.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2609 -0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2457 -1.9858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1776 -0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4624 -1.8114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 0.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6562 1.9933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0817 0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0593 2.1628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0817 -1.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0968 -0.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2832 0.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9984 -0.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9760 -2.1628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0968 0.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3791 1.8164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 9 16 1 0 0 0 0 11 17 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 7 11 2 0 0 0 0 9 13 2 0 0 0 0 18 20 1 0 0 0 0 M END > C15H10O6 > 286.241 > 476-43-7 > 1,4,5,8-TETRAHYDROXY-2-METHYLANTHRAQUINONE $$$$ -- StrEd -- 71 79 0 0 1 0 0 0 0 0999 V2000 0.6990 2.3828 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1521 1.9166 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6990 3.3768 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6434 2.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8356 1.2520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0158 2.4198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1894 0.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6806 3.6626 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1335 3.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8544 4.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2338 2.8613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8733 1.9355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9972 3.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0344 0.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0037 4.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8919 0.9660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7367 2.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8546 2.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4508 5.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9419 4.8867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7556 0.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6004 1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0596 6.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9605 5.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6004 1.0034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7621 6.4152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4578 0.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4765 -0.4442 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6377 -0.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3588 -0.9041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6751 -1.9355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3588 -1.8796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5139 -2.3953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8114 -2.4512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2350 -2.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5511 -3.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7123 -3.9299 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8488 -3.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7558 -4.9055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9912 -3.9671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8860 -5.4212 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0286 -4.9427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1277 -3.4889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9482 -6.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1838 -5.4396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3012 -4.9799 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2828 -4.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5313 -5.4956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5687 -3.5075 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4136 -5.0172 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4322 -4.0418 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5871 -2.5382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2522 -5.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2896 -3.5633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2454 -2.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4018 -2.6498 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0903 -2.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2082 -1.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2964 -2.6498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8051 -1.8608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7996 -1.7677 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2899 -1.0222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8484 -1.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -0.9662 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7691 -1.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7309 -0.1585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7065 -0.0654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2350 -0.8854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1521 3.1469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0531 1.3637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8919 -0.1771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 1 0 0 0 4 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 1 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 1 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 1 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 1 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 6 0 0 0 32 35 1 1 0 0 0 33 36 1 6 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 1 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 6 0 0 0 41 44 1 1 0 0 0 42 45 1 6 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 1 0 0 0 47 49 1 0 0 0 0 48 50 1 0 0 0 0 49 51 1 0 0 0 0 49 52 1 6 0 0 0 50 53 1 1 0 0 0 51 54 1 6 0 0 0 52 55 1 0 0 0 0 54 56 1 0 0 0 0 55 57 1 0 0 0 0 55 58 2 0 0 0 0 56 59 1 1 0 0 0 56 60 1 0 0 0 0 59 61 1 0 0 0 0 60 62 1 0 0 0 0 60 63 1 6 0 0 0 61 64 1 0 0 0 0 61 65 1 1 0 0 0 62 66 1 1 0 0 0 64 67 1 6 0 0 0 65 68 1 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 14 16 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 32 33 1 0 0 0 0 41 42 1 0 0 0 0 50 51 1 0 0 0 0 62 64 1 0 0 0 0 2 69 1 1 0 0 0 6 70 1 6 0 0 0 16 71 1 1 0 0 0 M END > C49H76O19 > 969.13 > 17575-20-1 > LANATOSIDE A $$$$ -- StrEd -- 40 39 0 0 0 0 0 0 0 0999 V2000 5.6949 0.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5706 -0.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8090 -0.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7166 1.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4565 0.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9444 0.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3211 -0.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0474 -0.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2181 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1833 0.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0823 -0.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2504 0.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 -0.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2152 1.1782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9686 -0.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4217 0.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8332 -0.5515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4217 -0.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7302 -0.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 0.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6161 -0.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7625 0.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1833 -0.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0474 0.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2152 -1.1782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9444 -0.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8090 0.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6949 -0.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5706 0.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7166 -1.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4565 -0.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3211 0.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2181 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0823 0.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2504 -0.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9686 0.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8332 0.5515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7302 0.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7625 -0.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6161 0.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 M END > C40H56 > 536.88 > 502-65-8 > LYCOPENE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0999 V2000 -0.4863 0.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8112 -0.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4863 0.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1434 1.5069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1541 -0.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8006 -0.3779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1434 0.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8112 1.8920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1279 1.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8112 -0.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4863 -1.8920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1279 -1.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1279 0.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4683 -1.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 10 14 1 0 0 0 0 7 10 2 0 0 0 0 M END > C10H12O4 > 196.203 > 483-54-5 > 2,3-DIMETHOXY-5,6-DIMETHYL-P-BENZOQUINONE $$$$ -- StrEd -- 20 22 0 0 0 0 0 0 0 0999 V2000 1.6479 0.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3081 -0.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0026 1.7053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6332 1.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3123 -0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9534 -0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0139 1.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2822 0.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3123 0.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0244 -1.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9387 -0.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6063 -1.7053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2709 0.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3079 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9498 1.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6446 -0.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9386 1.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6334 -0.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2821 0.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2709 -0.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 7 9 2 0 0 0 0 8 11 1 0 0 0 0 18 19 1 0 0 0 0 M END > C15H10O5 > 270.241 > 446-72-0 > GENISTEIN $$$$ -- StrEd -- 31 34 0 0 1 0 0 0 0 0999 V2000 0.0025 -0.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4580 -0.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0204 -0.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4580 0.8288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4612 -0.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0364 -1.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5195 -0.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4711 0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9847 -0.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9606 -1.7692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0300 -1.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4386 -2.6172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5325 -0.8578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9879 -0.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0270 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5018 0.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4873 -0.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0206 -0.0145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5035 0.8529 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5050 0.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4907 -0.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5052 0.8529 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0026 1.7351 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5001 0.8627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0043 -0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0060 1.7351 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5182 0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4890 2.6076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0077 -0.0728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5052 2.6172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0077 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 15 13 1 1 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 6 0 0 0 20 25 2 0 0 0 0 22 26 1 0 0 0 0 22 27 1 1 0 0 0 23 28 1 1 0 0 0 25 29 1 0 0 0 0 26 30 1 6 0 0 0 27 31 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 21 25 1 0 0 0 0 23 26 1 0 0 0 0 M END > C21H20O10 > 432.38 > 529-59-9 > GENISTIN $$$$ -- StrEd -- 28 31 0 0 0 0 0 0 0 0999 V2000 -1.3766 -0.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 -0.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2604 -1.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3035 -0.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4558 -1.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3274 -0.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6975 0.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3395 -2.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0619 -2.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4167 0.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1020 -0.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4528 -1.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1381 0.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2110 0.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6122 1.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0949 1.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9919 -1.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3376 1.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 -1.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0589 -0.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0188 1.0921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7285 2.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7905 -2.4964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1751 -1.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4930 -2.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8635 0.2968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9301 2.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7905 -0.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 2 0 0 0 0 15 22 1 0 0 0 0 17 23 2 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 22 27 1 0 0 0 0 26 28 1 0 0 0 0 8 12 1 0 0 0 0 10 15 2 0 0 0 0 11 17 1 0 0 0 0 20 24 2 0 0 0 0 M END > C22H28O6 > 388.46 > 76-78-8 > QUASSIN $$$$ -- StrEd -- 38 41 0 0 1 0 0 0 0 0999 V2000 -0.6076 1.1829 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4798 1.6839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2505 1.6839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5937 0.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3426 1.1829 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4938 2.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2505 2.6721 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1968 1.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4798 -0.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3426 0.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2007 1.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3426 2.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6355 3.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1968 2.9827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2366 3.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7675 2.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2007 -0.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0777 1.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5355 3.9570 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0777 0.1947 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5235 4.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8630 4.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9497 -0.2968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1823 3.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9497 -1.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1611 3.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1053 -1.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7800 -1.7812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8012 2.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1053 -2.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7800 2.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2426 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2287 -4.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3704 -4.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5753 2.2684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5075 0.6773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2505 0.6309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 1 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 1 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 6 0 0 0 20 23 1 1 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 29 26 1 0 0 0 0 27 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 7 13 1 0 0 0 0 9 10 2 0 0 0 0 14 16 1 1 0 0 0 18 20 1 0 0 0 0 1 36 1 1 0 0 0 2 37 1 6 0 0 0 3 38 1 6 0 0 0 M END > C33H56O2 > 484.81 > 1062-96-0 > CHOLESTERYL CAPROATE $$$$ -- StrEd -- 58 60 0 0 1 0 0 0 0 0999 V2000 -0.6939 -2.0079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1420 -1.5272 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5518 -1.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1420 -2.5161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5684 -2.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1584 -0.5218 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9997 -2.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5355 -0.5056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1256 -3.5215 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5846 -3.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6612 -0.0302 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0327 -0.0465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1475 0.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7268 -4.0025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9834 -4.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6612 0.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8904 -0.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8251 -0.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7432 -5.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0163 -5.0243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7429 -0.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8742 -1.5601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6337 -0.0793 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2240 -5.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8358 -5.5651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7592 0.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6173 0.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5899 -0.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6444 1.3032 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4751 1.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5571 -1.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6992 2.3085 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5899 0.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4587 2.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9122 2.9205 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5351 2.8549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7321 3.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9615 3.9094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9561 2.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7483 4.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0708 4.5051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8467 4.3576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9233 4.6472 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2294 3.9587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0870 5.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9835 4.0898 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8742 5.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4372 4.5707 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1965 2.9696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1585 4.6307 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0328 3.1007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3662 4.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4863 5.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1093 5.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3989 3.0353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2404 0.6093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5191 0.6420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1420 -4.6254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 1 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 11 16 1 6 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 6 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 1 0 0 0 21 26 2 0 0 0 0 23 27 1 0 0 0 0 23 28 1 6 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 6 0 0 0 30 34 1 0 0 0 0 32 35 1 0 0 0 0 32 36 1 1 0 0 0 34 37 2 0 0 0 0 35 38 1 0 0 0 0 35 39 1 1 0 0 0 37 40 1 0 0 0 0 38 41 1 0 0 0 0 38 42 2 0 0 0 0 40 43 1 0 0 0 0 41 44 1 0 0 0 0 41 45 1 6 0 0 0 43 46 1 0 0 0 0 43 47 1 6 0 0 0 44 48 1 0 0 0 0 44 49 1 6 0 0 0 46 50 1 0 0 0 0 46 51 1 6 0 0 0 48 52 1 0 0 0 0 48 53 1 6 0 0 0 50 54 1 1 0 0 0 52 55 2 0 0 0 0 8 11 1 0 0 0 0 10 14 1 0 0 0 0 50 52 1 0 0 0 0 6 56 1 1 0 0 0 8 57 1 1 0 0 0 9 58 1 1 0 0 0 M END > C45H74O10 > 775.08 > 11052-72-5 > OLIGOMYCIN C $$$$ -- StrEd -- 22 24 0 0 1 0 0 0 0 0999 V2000 2.0964 -0.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 0.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2244 -0.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9609 -0.6359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2244 1.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9609 1.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3598 -0.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8330 -0.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3598 0.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8330 0.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9609 2.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7446 -0.6207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6975 -0.6359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7347 -0.6207 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2260 -1.4738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2411 0.2437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2008 -1.4738 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7347 -2.3268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 0.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7112 -0.6207 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6808 -2.3268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6975 -0.6207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 14 12 1 1 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 6 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 1 0 0 0 20 22 1 6 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 19 20 1 0 0 0 0 M END > C15H16O7 > 308.288 > 6734-33-4 > 4-METHYLUMBELLIFERYL-BETA-D-XYLOPYRANOSIDE $$$$ -- StrEd -- 13 12 0 0 1 0 0 0 0 0999 V2000 0.8594 0.4959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0048 0.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8594 -0.4911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7261 0.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8618 0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0048 -0.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7261 2.0004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5999 0.4959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 0.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8618 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0048 -2.0004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5999 0.4959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 2.0004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 M END > C7H12N2O4 > 188.183 > 2490-97-3 > N-ACETYL-L-GLUTAMINE $$$$ -- StrEd -- 13 14 0 0 0 0 0 0 0 0999 V2000 -0.0385 -0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2046 0.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9101 -0.9800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9054 -1.1244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5465 0.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2063 0.4599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6758 -0.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0931 -1.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6349 -0.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4879 0.6405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3636 1.9696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6221 -0.6694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6221 -0.6164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 7 12 2 0 0 0 0 9 13 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 M END > C6H6N4O3 > 182.139 > 605-99-2 > 3-METHYLURIC ACID $$$$ -- StrEd -- 21 20 0 0 1 0 0 0 0 0999 V2000 0.4945 -1.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6416 -0.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 -2.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4266 -2.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 -0.3460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1327 -0.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1253 -3.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5806 -3.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5376 0.6828 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1970 -3.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 1.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4766 1.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2258 0.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2940 0.4390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4766 2.0161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8603 1.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8459 1.5179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3333 2.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2940 2.4176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8136 3.2885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1649 3.6757 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 9 5 1 1 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 8 10 2 0 0 0 0 M END > C13H20ClN5O2 > 313.787 > 4299-03-0 > N-ALPHA-BENZOYL-L-ARGININAMIDE HYDROCHLORIDE $$$$ -- StrEd -- 23 25 0 0 0 0 0 0 0 0999 V2000 0.0325 -1.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 -1.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6737 -1.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7903 -0.5653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8511 -2.4418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7903 -2.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6737 -1.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5410 -0.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6171 -1.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6171 -1.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3962 -1.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4844 -0.5371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2433 -0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3962 -2.0122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4844 0.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0700 -1.0193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2433 0.4518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3314 0.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3314 1.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1866 0.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2271 2.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0538 0.9180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0700 1.9270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 6 10 2 0 0 0 0 11 8 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 5 7 1 0 0 0 0 9 10 1 0 0 0 0 22 23 1 0 0 0 0 M END > C18H18N2O3 > 310.353 > 6383-70-6 > 5-BENZYLOXY-DL-TRYPTOPHAN $$$$ -- StrEd -- 24 26 0 0 1 0 0 0 0 0999 V2000 2.0577 -0.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0577 0.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1907 -0.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9323 -0.5736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1907 1.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9323 1.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3199 -0.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7991 -0.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3199 0.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7991 0.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9323 2.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7136 -0.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6700 -0.5736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7018 -0.6796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2130 0.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1979 -1.5352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1860 0.1835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1707 -1.5352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7018 -2.3909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6818 -0.6796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6667 1.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6516 -2.3909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6700 -0.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6548 1.0430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 14 12 1 1 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 6 0 0 0 17 20 1 0 0 0 0 17 21 1 1 0 0 0 18 22 1 1 0 0 0 20 23 1 1 0 0 0 21 24 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 18 20 1 0 0 0 0 M END > C16H18O8 > 338.31 > 18997-57-4 > 4-METHYLUMBELLIFERYL-BETA-D-GALACTOPYRANOSIDE $$$$ -- StrEd -- 22 20 0 0 1 0 0 0 0 0999 V2000 -0.0015 -1.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8409 -1.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8745 -1.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7322 -1.4957 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7230 -1.3491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5747 -2.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7719 -0.4914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6082 -1.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4598 -1.5689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5380 -3.0310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4598 -1.2759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6571 -2.8205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0168 1.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8592 2.0328 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8562 2.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6986 1.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9111 3.0310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7505 1.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5930 1.9443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6528 0.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7963 0.6745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5899 2.2159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 1 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 1 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 M END > C11H23N5O6 > 321.33 > 4320-30-3 > L-ARGININE L-GLUTAMATE $$$$ -- StrEd -- 21 23 0 0 1 0 0 0 0 0999 V2000 -0.3457 1.0258 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3453 0.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2835 0.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 2.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8774 0.1082 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7208 1.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2707 0.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9549 2.5326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4099 -0.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8770 0.1406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6980 2.1323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9943 -0.2449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7058 1.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4029 -0.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9371 -1.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8770 0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8475 -1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7005 1.1924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0422 -1.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4696 -2.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4675 -2.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 6 0 0 0 6 11 2 0 0 0 0 12 7 1 0 0 0 0 7 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 19 21 1 0 0 0 0 6 8 1 0 0 0 0 16 18 2 0 0 0 0 20 21 2 0 0 0 0 M END > C16H18N2O3 > 286.331 > 13640-28-3 > PILOSINE $$$$ -- StrEd -- 17 17 0 0 0 0 0 0 0 0999 V2000 0.6111 -0.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3737 -0.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6111 0.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4772 -0.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2692 -1.3368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0165 -0.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7156 0.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4772 1.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2549 1.1028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3432 -0.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9120 -2.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0013 -0.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6743 -1.9292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7005 0.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3432 0.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3432 0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 2.1029 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 12 16 2 0 0 0 0 10 15 1 0 0 0 0 14 16 1 0 0 0 0 M END > C13H17Cl2NO > 274.19 > 1867-66-9 > KETAMINE HYDROCHLORIDE $$$$ -- StrEd -- 25 28 0 0 1 0 0 0 0 0999 V2000 1.3205 -0.5226 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3205 0.5146 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4215 -1.0424 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3064 -0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3064 0.8349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4215 1.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3382 1.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5054 -0.4607 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4215 -2.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9185 -0.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3847 1.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1743 0.9276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4776 0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3765 -1.0424 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4776 -2.5996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4324 2.5996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3765 -2.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2754 -0.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2754 -2.5996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1743 -1.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1743 -2.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2948 -1.4093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3892 -0.0228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4945 -1.2740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3516 -0.0922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 1 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 6 0 0 0 5 12 1 1 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 11 16 3 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 5 10 1 0 0 0 0 8 13 1 0 0 0 0 15 17 1 0 0 0 0 20 21 1 0 0 0 0 1 22 1 6 0 0 0 3 23 1 1 0 0 0 8 24 1 6 0 0 0 14 25 1 1 0 0 0 M END > C20H28O > 284.442 > 52-76-6 > LYNESTRENOL $$$$ -- StrEd -- 28 31 0 0 1 0 0 0 0 0999 V2000 1.4997 -0.8029 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6271 -1.3331 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4785 0.1818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4814 -1.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2605 -0.8604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6696 -2.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4390 0.5454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5575 0.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5603 1.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0541 -0.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0937 -1.3785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2969 0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1727 -2.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7177 1.5211 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4388 0.4636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0726 -2.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9936 -0.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1391 -0.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0208 2.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7176 1.7482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9391 -2.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8601 -1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4118 2.9874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8601 -2.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7176 -2.9874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4331 -1.6603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6696 -0.2968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3636 -1.7360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 6 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 1 0 0 0 14 19 1 0 0 0 0 14 20 1 6 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 13 16 1 0 0 0 0 22 24 1 0 0 0 0 1 26 1 6 0 0 0 2 27 1 1 0 0 0 5 28 1 6 0 0 0 M END > C21H32O4 > 348.48 > 4-PREGNEN-17-ALPHA,20-ALPHA,21-TRIOL-3-ONE $$$$ -- StrEd -- 28 29 0 0 0 0 0 0 0 0999 V2000 -0.0052 0.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0052 -0.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8507 1.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8507 1.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8507 -0.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8507 -0.5090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7067 0.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7067 1.0025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8507 2.4728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7067 -0.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.8896 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5626 1.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5591 1.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5626 -0.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7998 -1.8896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0915 -1.9033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -2.9940 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.4115 0.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4116 1.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5591 2.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4115 -0.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2674 1.4927 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.2674 1.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4116 0.0535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3666 2.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2674 2.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5936 -0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0293 -2.8524 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 13 20 2 0 0 0 0 14 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 7 10 2 0 0 0 0 18 21 1 0 0 0 0 25 26 2 0 0 0 0 M END > C18H13BrKNO6S > 490.37 > 1680-70-2 > NAPHTHOL AS-BI SULFATE POTASSIUM SALT $$$$ -- StrEd -- 37 40 0 0 1 0 0 0 0 0999 V2000 2.8796 0.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2256 1.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0612 -0.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3610 -0.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8112 0.8574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7581 2.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2076 1.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1239 -1.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1569 0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -0.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8286 -1.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7290 1.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2805 2.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7419 2.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2900 -1.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3347 -0.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8644 -1.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2983 -2.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 2.5135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2704 2.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3973 -1.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3045 -2.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 -1.7735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8019 -3.0263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3291 -1.3703 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4074 -0.3797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1748 -1.9105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3158 0.0548 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0753 -1.4877 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1005 -2.9284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1457 -0.4973 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4098 1.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9131 -2.0358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0540 -0.0666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5758 1.6444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0949 1.5817 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.8644 3.0263 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 12 19 2 0 0 0 0 13 20 2 0 0 0 0 15 21 2 0 0 0 0 17 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 25 23 1 1 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 6 0 0 0 28 31 1 0 0 0 0 28 32 1 1 0 0 0 29 33 1 1 0 0 0 31 34 1 6 0 0 0 32 35 2 0 0 0 0 32 36 1 0 0 0 0 6 12 1 0 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 29 31 1 0 0 0 0 M END > C26H21NaO10 > 516.44 > 6820-54-8 > PHENOLPHTHALEIN GLUCURONIC ACID SODIUM SALT $$$$ -- StrEd -- 31 32 0 0 1 0 0 0 0 0999 V2000 0.3884 -0.2470 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5951 -0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9273 0.5658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 -1.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0440 0.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1473 -1.0328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9242 0.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8343 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0499 0.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4719 1.3427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3957 -0.3503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2923 -2.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 -0.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5034 1.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4778 1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2847 -2.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5947 -0.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5003 1.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0302 2.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7563 -3.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0348 0.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0226 2.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 3.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1949 -3.8708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7532 -3.0941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0587 0.8980 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.5929 2.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 3.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5929 0.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5032 1.7916 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.1259 3.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 2 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 31 2 0 0 0 0 18 21 1 0 0 0 0 28 31 1 0 0 0 0 M END > C20H23N5O6 > 429.43 > N-ALPHA-CBZ-L-CITRULLINE-P-NITROANILIDE $$$$ -- StrEd -- 39 38 0 0 0 0 0 0 0 0999 V2000 -4.1749 -0.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0406 -0.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1749 0.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2931 -0.5648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9309 -0.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0818 -1.5537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0571 1.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4193 -0.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9309 0.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9062 -2.0156 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.0818 2.4606 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.5618 -0.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4193 0.9438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7880 -2.5761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3950 -2.9305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4339 -1.1993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9309 2.9055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1999 2.9552 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.6965 -0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6702 -2.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1029 -0.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5686 -2.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7705 -0.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4505 -2.0568 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6362 -0.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3327 -1.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9477 -1.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9286 -2.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5264 -0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3671 -0.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2824 -0.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0737 -1.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0052 -0.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8543 -1.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7361 -0.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6183 -1.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4839 -0.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3327 -1.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3080 0.0617 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 14 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 24 22 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 7 9 1 0 0 0 0 M END > C27H50N3O8P > 575.68 > 60438-73-5 > 2-(N-HEXADECANOYLAMINO)-4-NITROPHENYLPHOSPHOCHOLINE, HYDROXIDE $$$$ -- StrEd -- 21 23 0 0 1 0 0 0 0 0999 V2000 -1.7921 -0.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5148 0.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 0.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 -1.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2760 1.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4795 0.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5884 1.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0046 -1.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3112 1.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7274 -0.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3614 1.3874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0781 0.6885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0458 0.9692 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8333 -0.2732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7597 0.2734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2877 1.9399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5560 -0.9692 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5208 -0.6884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7274 0.5451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3171 -1.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2435 -1.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 12 11 1 1 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 1 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 6 0 0 0 17 20 1 6 0 0 0 18 21 1 6 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 17 18 1 0 0 0 0 M END > C16H18O5 > 290.316 > 63503-05-9 > 2-NAPHTHYL-ALPHA-L-FUCOPYRANOSIDE $$$$ -- StrEd -- 19 19 0 0 1 0 0 0 0 0999 V2000 1.8190 -0.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5687 0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7759 -0.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0888 -1.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6120 0.7354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2721 1.1546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0159 -1.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3423 -2.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3719 1.6989 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3125 -2.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5917 1.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0955 2.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5831 -3.3726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3221 1.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0658 2.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8452 3.3726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2856 1.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5323 2.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0159 0.8334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 9 5 1 1 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 8 10 1 0 0 0 0 M END > C12H14N2O5 > 266.254 > 4271-30-1 > N-(4-AMINOBENZOYL)-L-GLUTAMIC ACID $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0999 V2000 1.0134 0.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0072 0.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5020 0.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5115 -0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4765 -0.8087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4982 0.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9941 1.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0134 -1.6487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5008 -0.7871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4947 -0.8183 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.0120 1.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4947 -1.8052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4947 0.1878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5008 -0.8183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 10 5 1 0 0 0 0 6 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 7 11 1 0 0 0 0 M END > C7H7O6P > 218.103 > 6064-83-1 > 2-CARBOXYPHENYL PHOSPHATE $$$$ -- StrEd -- 21 24 0 0 0 0 0 0 0 0999 V2000 -0.0444 -0.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9357 -0.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7410 0.0274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5190 -1.5707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3147 0.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5469 -1.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6460 -0.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5092 -1.3898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3014 0.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 -1.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5302 0.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9196 -0.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6873 1.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5644 1.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3839 -0.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -0.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6810 1.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4420 1.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2683 0.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3025 0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3025 1.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 18 21 2 0 0 0 0 7 8 2 0 0 0 0 10 12 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 M END > C18H12N2O > 272.306 > 2-(2-NAPHTHYL)-5-PHENYL-1,3,4-OXADIAZOLE $$$$ -- StrEd -- 20 21 0 0 0 0 0 0 0 0999 V2000 3.9619 -0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8712 0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1414 -1.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8866 -0.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9556 0.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6871 1.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2304 -0.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7116 -0.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1351 0.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6074 0.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2148 0.7389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3945 0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4942 0.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4942 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3146 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2304 0.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0507 -0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9619 0.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7824 -0.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7116 0.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 M END > C18H22O2 > 270.371 > 10251-17-9 > 2-NAPHTHYL CAPRYLATE $$$$ -- StrEd -- 12 11 0 0 0 0 0 0 0 0999 V2000 -0.2106 0.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5536 -0.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0441 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3869 -0.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8116 2.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8802 1.9695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1513 -1.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6353 3.2531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7523 1.9009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9879 -2.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0441 -2.9720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7523 -3.2531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > C7H10O5 > 174.153 > 17126-90-8 > ALPHA-KETOPIMELIC ACID $$$$ -- StrEd -- 18 20 0 0 1 0 0 0 0 0999 V2000 -0.0464 -0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9523 -0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6456 -1.3731 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6385 0.2568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5406 0.2390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5443 -1.3696 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6193 -1.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6193 -0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 -0.0641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5073 -1.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 -1.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3027 0.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3313 -1.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3313 -0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1944 0.1570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 1.5587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1944 -1.5587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 1 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 14 15 1 0 0 0 0 M END > C11H8N2O3S2 > 280.328 > 2591-17-5 > D-LUCIFERIN $$$$ -- StrEd -- 32 36 0 0 1 0 0 0 0 0999 V2000 1.0349 -1.4172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1044 -0.8891 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9563 -0.8737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0441 -2.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8107 -1.4265 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0984 0.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9470 0.1949 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9758 -1.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1044 -3.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8107 -2.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -0.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8107 -0.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0195 0.7140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9665 0.5205 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2234 1.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5900 -0.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -3.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6625 -1.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 1.5370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6625 -2.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6872 2.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5900 -3.0633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9316 2.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1876 3.0357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5631 3.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5539 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8169 3.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7985 1.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4239 2.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7646 -0.3885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3778 -1.9148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2296 -1.8994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 1 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 1 0 0 0 8 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 14 19 1 1 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 7 13 1 0 0 0 0 9 10 1 0 0 0 0 14 16 1 0 0 0 0 18 20 1 0 0 0 0 28 29 1 0 0 0 0 1 30 1 1 0 0 0 2 31 1 6 0 0 0 3 32 1 6 0 0 0 M END > C26H32O3 > 392.54 > 2088-71-3 > TESTOSTERONE BENZOATE $$$$ -- StrEd -- 13 12 0 0 1 0 0 0 0 0999 V2000 -0.2119 -0.0685 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3394 -0.8966 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2166 0.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2156 -0.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3431 -0.8244 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0891 -1.8041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2108 0.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7740 0.6776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 0.0662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9040 -1.6597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 1.8041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7778 0.1384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7778 -1.8041 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 7 11 1 0 0 0 0 9 12 1 1 0 0 0 7 9 1 0 0 0 0 M END > C6H14ClNO5 > 215.634 > 5505-63-5 > D-MANNOSAMINE HYDROCHLORIDE $$$$ -- StrEd -- 25 28 0 0 1 0 0 0 0 0999 V2000 0.9747 -0.4859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1034 0.0251 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8711 0.0027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9607 -1.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7707 -0.4803 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1117 1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8990 1.0277 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8485 -0.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0921 -2.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7904 -1.4885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6616 0.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7652 0.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0025 1.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 1.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0051 2.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4545 0.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6867 -1.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5580 -0.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2004 2.3123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5580 -1.4940 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4545 -1.9940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9607 0.4412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0978 -0.8517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9130 -0.8322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7848 -2.3123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 1 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 1 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 14 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 1 0 0 0 7 13 1 0 0 0 0 9 10 1 0 0 0 0 14 16 1 0 0 0 0 18 20 1 0 0 0 0 1 22 1 1 0 0 0 2 23 1 6 0 0 0 3 24 1 6 0 0 0 10 25 1 6 0 0 0 M END > C19H30O2 > 290.446 > 481-29-8 > EPIANDROSTERONE $$$$ -- StrEd -- 25 28 0 0 1 0 0 0 0 0999 V2000 0.9723 -0.5276 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0994 -0.0553 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8590 -0.0387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9723 -1.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7734 -0.5386 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0911 0.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8590 0.9751 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8202 -0.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1188 -2.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7734 -1.5386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6601 -0.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7734 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9668 1.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8065 1.2983 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9584 1.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4169 0.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6601 -2.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5413 -0.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1297 2.2816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5357 -1.5717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4169 -2.0635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9530 0.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0994 -1.0635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8672 -1.0082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7541 -2.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 1 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 1 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 14 19 1 1 0 0 0 17 20 1 0 0 0 0 20 21 1 1 0 0 0 7 13 1 0 0 0 0 9 10 1 0 0 0 0 14 16 1 0 0 0 0 18 20 1 0 0 0 0 1 22 1 1 0 0 0 2 23 1 6 0 0 0 3 24 1 6 0 0 0 10 25 1 6 0 0 0 M END > C19H32O2 > 292.462 > 571-20-0 > ANDROSTANDIOL $$$$ -- StrEd -- 25 26 0 0 0 0 0 0 0 0999 V2000 0.0810 0.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 -0.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7961 1.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9580 1.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9580 -1.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7961 -1.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7961 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6731 0.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9580 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8405 0.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9580 -2.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8188 -1.3183 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7961 -2.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 2.5434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6731 2.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5340 1.0133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6731 -0.5033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8405 2.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6096 1.0457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8728 -0.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 -2.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7822 -1.1645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9052 -2.3033 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.4002 0.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4002 0.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 2 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 2 0 0 0 0 11 21 1 0 0 0 0 12 22 2 0 0 0 0 12 23 1 0 0 0 0 16 24 1 0 0 0 0 19 25 1 0 0 0 0 9 14 1 0 0 0 0 13 21 2 0 0 0 0 M END > C17H18N2O6 > 346.34 > 21829-25-4 > NIFEDIPINE $$$$ -- StrEd -- 13 13 0 0 1 0 0 0 0 0999 V2000 -0.8619 0.4911 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.9943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8619 -0.5008 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7310 0.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8571 0.4911 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.0016 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7310 -1.0016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7310 2.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8571 -0.5008 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7310 0.9943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -1.0016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 2.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 1 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 6 11 1 1 0 0 0 9 12 1 6 0 0 0 10 13 1 0 0 0 0 6 9 1 0 0 0 0 M END > C7H14O6 > 194.185 > 1824-94-8 > METHYL BETA-D-GALACTOPYRANOSIDE $$$$ -- StrEd -- 20 19 0 0 0 0 0 0 0 0999 V2000 -1.2925 1.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1606 0.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4284 0.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0248 1.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4359 1.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8929 0.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2964 0.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8929 -0.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1643 1.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7608 -0.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 0.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7571 -1.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8966 1.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8929 -2.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7608 0.7444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8966 2.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0248 -1.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1606 -2.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2925 -1.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4284 -2.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > C18H32O2 > 280.451 > 60-33-3 > LINOLEIC ACID $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0999 V2000 0.3407 -0.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6224 -0.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0317 -0.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6272 0.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3183 0.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9089 -1.3206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0068 -0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6048 1.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0318 1.3206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2934 0.1240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2934 0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 7 11 2 0 0 0 0 8 11 1 0 0 0 0 M END > C8H8O3 > 152.15 > 611-72-3 > DL-MANDELIC ACID $$$$ -- StrEd -- 22 24 0 0 0 0 0 0 0 0999 V2000 -1.3234 1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3072 0.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4497 1.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2099 1.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4239 -0.2490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1874 -0.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 1.2446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4497 2.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0868 1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2194 2.7510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4208 0.2328 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0706 0.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2688 1.7618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2944 -0.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9476 -0.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3041 -1.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1649 0.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1874 -1.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0481 -0.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0643 -1.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1938 -2.7510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9476 -1.7297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 6 0 0 0 11 14 1 1 0 0 0 12 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 19 20 1 0 0 0 0 M END > C15H12O7 > 304.256 > 24198-97-8 > (+/-)-TAXIFOLIN $$$$ -- StrEd -- 9 8 0 0 1 0 0 0 0 0999 V2000 0.8661 -0.2510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 0.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 -1.2503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5982 -0.2510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.2503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 -0.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.2486 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5982 -0.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > C5H11NO2S > 149.214 > 63-68-3 > L-METHIONINE $$$$ -- StrEd -- 15 16 0 0 0 0 0 0 0 0999 V2000 -0.0085 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9982 -0.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4936 0.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4936 -0.8642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4954 -0.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4954 0.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5027 0.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5027 -0.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5046 -0.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5046 0.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9976 -0.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9976 1.7294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9976 -1.7294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0067 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0067 -0.0061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 8 11 1 0 0 0 0 10 14 1 0 0 0 0 M END > C9H15N5O > 209.251 > 38304-91-5 > MINOXIDIL $$$$ -- StrEd -- 17 17 0 0 0 0 0 0 0 0999 V2000 2.1550 0.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0360 -0.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2867 -0.2653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1487 1.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8979 0.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0423 -1.2440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4152 0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0169 1.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 1.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9137 -1.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4310 -0.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3056 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4246 -1.2788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1677 -0.2904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0454 0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0518 1.1935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9137 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 11 7 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 8 9 1 0 0 0 0 M END > C11H15NO5 > 241.244 > 532-03-6 > METHOCARBAMOL $$$$ -- StrEd -- 12 11 0 0 0 0 0 0 0 0999 V2000 -1.3130 0.4784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3311 0.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6100 -0.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9877 1.2110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3386 -0.0428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0314 1.6465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5868 -0.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9721 0.9970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3155 0.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8940 -1.6465 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9978 -0.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9721 -0.3348 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > C5H9Cl2N3O2 > 214.051 > 154-93-8 > CARMUSTINE $$$$ -- StrEd -- 25 28 0 0 1 0 0 0 0 0999 V2000 0.1055 0.3779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9728 -0.1112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7782 -0.1112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1055 1.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8539 0.3863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9728 -1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7782 -1.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6482 0.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7616 0.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9728 1.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8788 1.3841 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8182 0.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1055 -1.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6731 -1.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5347 -0.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8433 1.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4380 0.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5431 -1.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6647 -2.6654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1573 2.6654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4380 -1.6481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0806 -0.5281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9728 0.8587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8704 -0.4808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8806 2.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 16 20 2 0 0 0 0 18 21 2 0 0 0 0 7 13 1 0 0 0 0 10 11 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 1 22 1 6 0 0 0 2 23 1 1 0 0 0 5 24 1 6 0 0 0 11 25 1 1 0 0 0 M END > C19H26O3 > 302.414 > 566-48-3 > FORMESTANE $$$$ -- StrEd -- 25 27 0 0 0 0 0 0 0 0999 V2000 1.6189 1.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2127 0.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6675 1.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0357 2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6115 -0.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2085 0.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6601 0.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1218 1.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 2.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9102 -1.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6142 1.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1366 -0.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0401 1.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8951 -1.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6101 1.6633 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1506 0.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8478 1.8513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5699 -0.6786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2011 -2.3714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0691 -0.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7661 1.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8766 0.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8025 0.0405 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6101 0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9094 -0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 5 7 2 0 0 0 0 9 11 1 0 0 0 0 21 22 2 0 0 0 0 M END > C20H17FO3S > 356.42 > 38194-50-2 > SULINDAC $$$$ -- StrEd -- 16 15 0 0 0 0 0 0 0 0999 V2000 -0.7611 0.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1091 0.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7611 -0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6313 0.6747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9538 0.1700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1091 1.6724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6313 -1.3408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1091 -1.3408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4987 0.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 0.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4987 -0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3717 0.6747 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6517 0.1162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8354 1.6299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3717 -1.3408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3717 -1.6724 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 9 11 1 0 0 0 0 M END > C6H9Cl2N7O > 266.089 > 2016-88-8 > AMILORIDE HYDROCHLORIDE $$$$ -- StrEd -- 32 33 0 0 0 0 0 0 0 0999 V2000 0.8057 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1850 0.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2956 0.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3065 -0.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6912 0.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7077 -0.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7894 1.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2862 0.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8057 -1.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3025 -0.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7037 0.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7202 -0.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2791 2.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7925 1.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3065 -2.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8088 -1.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2371 0.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3025 2.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3025 -2.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2333 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 3.4319 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7925 -3.4156 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7177 -0.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6976 -0.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2039 -1.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1998 -1.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7139 -2.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7224 -2.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2039 -3.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2271 -3.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7224 0.7539 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7114 -2.0114 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 15 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 12 17 1 0 0 0 0 14 18 2 0 0 0 0 16 19 1 0 0 0 0 29 30 1 0 0 0 0 M END > C26H28Cl2F2N2 > 477.42 > 30484-77-6 > FLUNARIZINE DIHYDROCHLORIDE $$$$ -- StrEd -- 28 32 0 0 1 0 0 0 0 0999 V2000 -0.0167 -0.3215 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8472 -0.8204 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8807 -0.8204 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0167 0.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7146 -0.3215 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8472 -1.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8807 -1.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7481 -0.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8807 0.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8472 1.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7146 0.6766 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6690 -0.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 -2.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7481 -2.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6154 -0.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6690 0.9879 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5605 1.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2584 0.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6154 -1.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5664 -0.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4124 1.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4613 1.9624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5664 -2.1297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1558 -1.3228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1558 2.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 -1.3228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8472 0.1742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8218 -1.3161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 1 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 1 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 3 0 0 0 0 7 13 1 0 0 0 0 10 11 1 0 0 0 0 15 19 2 0 0 0 0 16 18 1 0 0 0 0 23 24 1 0 0 0 0 1 26 1 6 0 0 0 2 27 1 1 0 0 0 5 28 1 6 0 0 0 M END > C22H27NO2 > 337.46 > 17230-88-5 > DANAZOL $$$$ -- StrEd -- 35 40 0 0 1 0 0 0 0 0999 V2000 0.9949 0.7841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5787 -0.0167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0188 0.4839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5914 1.6142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5214 0.3087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0073 -0.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0313 -0.5130 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8278 0.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2775 1.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5382 1.2764 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2783 2.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4058 -0.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8112 -1.0177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6955 0.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4058 1.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2776 0.3087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6955 -0.5255 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8112 -2.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2899 1.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1909 -0.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5631 -1.0177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6830 -2.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5507 -2.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4390 -0.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8259 -0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4390 -2.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3192 -1.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3067 -2.0563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1909 -2.5735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7028 -0.0292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8206 0.7841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2941 -1.4848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4840 2.4444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0698 -0.0833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4370 -1.4974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 2 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 4 11 1 6 0 0 0 5 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 6 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 1 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 1 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 22 23 2 0 0 0 0 27 28 1 0 0 0 0 1 30 1 6 0 0 0 2 31 1 6 0 0 0 7 32 1 6 0 0 0 10 33 1 6 0 0 0 13 34 1 1 0 0 0 17 35 1 6 0 0 0 M END > C27H43NO > 397.64 > 80-78-4 > SOLANIDINE $$$$ -- StrEd -- 36 39 0 0 1 0 0 0 0 0999 V2000 -0.9306 -0.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0761 -0.3574 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8105 -0.3574 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9306 -1.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0761 0.6240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8671 -0.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0635 -1.3516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6650 -0.8524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8105 0.6240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8105 -2.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8671 0.9327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9306 1.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0761 1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4383 0.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6650 -1.8592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5323 -0.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4028 0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6650 1.1400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8105 -3.3651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8799 1.9310 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5323 -2.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4028 -2.8195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3994 -0.8524 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7597 2.3709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1143 1.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2580 2.8744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3994 -1.8592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2665 -0.3449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6268 1.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8105 3.3651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2665 -2.3668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5068 2.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4035 1.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2665 2.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3909 0.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5525 -1.3262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 6 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 1 0 0 0 6 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 1 0 0 0 9 18 1 6 0 0 0 10 19 2 0 0 0 0 11 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 1 0 0 0 16 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 6 0 0 0 20 26 1 1 0 0 0 21 27 1 0 0 0 0 23 28 1 1 0 0 0 24 29 1 0 0 0 0 24 30 1 6 0 0 0 27 31 1 1 0 0 0 29 32 1 0 0 0 0 33 32 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 11 14 1 1 0 0 0 23 27 1 0 0 0 0 3 36 1 6 0 0 0 M END > C27H44O8 > 496.64 > 38778-30-2 > MURISTERONE A $$$$ -- StrEd -- 31 34 0 0 1 0 0 0 0 0999 V2000 1.7996 1.3170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8553 1.0174 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3711 0.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6150 1.8990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6081 2.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8553 0.0279 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0262 1.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1028 1.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7996 -0.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5349 1.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6638 2.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3572 2.9583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0052 -0.4564 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8729 1.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3259 2.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6360 0.4878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8554 0.0279 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0052 -1.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7231 -0.4564 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8554 -1.9652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7231 -1.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5767 0.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7231 0.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8729 -2.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5767 -1.9652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4409 -0.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4409 -1.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3259 -1.9757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8553 -1.1115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0435 0.5784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 -0.9757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 1 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 1 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 6 9 1 0 0 0 0 14 17 1 0 0 0 0 20 21 1 0 0 0 0 26 27 1 0 0 0 0 6 29 1 6 0 0 0 13 30 1 1 0 0 0 17 31 1 6 0 0 0 M END > C24H32O4 > 384.52 > 595-33-5 > MEGESTROL ACETATE $$$$ -- StrEd -- 11 12 0 0 0 0 0 0 0 0999 V2000 0.5309 -1.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5309 -0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3311 -1.4999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4891 -1.3121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3311 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4891 0.3033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1930 -1.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0741 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1930 -0.0096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3311 1.4999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0741 -1.4999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 7 11 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 M END > C4H4N6O > 152.116 > 134-58-7 > 8-AZAGUANINE $$$$ -- StrEd -- 21 22 0 0 0 0 0 0 0 0999 V2000 -0.8115 -0.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7981 0.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6916 -0.4953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0653 -0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0519 1.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6648 1.4657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7184 -1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9286 -0.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9152 0.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6648 2.4663 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5985 -1.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8517 -2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7819 -0.5354 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6782 3.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6486 2.4663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6408 2.4663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6218 -2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8751 -3.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6486 -0.0769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 -1.5192 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.7852 -3.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 17 21 2 0 0 0 0 8 9 1 0 0 0 0 18 21 1 0 0 0 0 M END > C13H12N2O5S > 308.315 > 51803-78-2 > NIMESULIDE $$$$ -- StrEd -- 37 39 0 0 1 0 0 0 0 0999 V2000 0.5303 1.5956 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0192 0.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0192 2.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2340 0.8870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2245 2.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9786 0.7328 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9930 2.4634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9688 -0.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1934 2.0440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9688 3.2926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4897 1.5813 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4799 -0.1108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4897 3.3312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6825 -0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0048 -0.3085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4875 1.5571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4875 -0.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6419 -0.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9840 0.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9986 -0.9738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3216 -1.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9820 0.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2905 -0.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0806 -2.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4785 -0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0089 -1.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7939 -2.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9675 -0.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5005 -0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7532 -2.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9778 -1.5234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4689 -1.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9778 -1.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4811 -3.3312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4765 -1.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9675 -2.7237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9681 -2.7093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 6 0 0 0 7 13 1 1 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 11 16 1 6 0 0 0 12 17 1 0 0 0 0 14 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 25 29 2 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 28 32 2 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 32 35 1 0 0 0 0 32 36 1 0 0 0 0 35 37 1 0 0 0 0 7 11 1 0 0 0 0 27 30 1 0 0 0 0 33 35 2 0 0 0 0 M END > C25H24O12 > 516.46 > 1182-34-9 > CYNARIN $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0999 V2000 M END > 0 > 32449-92-6 > GLYCOGEN $$$$ -- StrEd -- 13 12 0 0 0 0 0 0 0 0999 V2000 -1.5380 0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 -0.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7413 0.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7678 0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5380 -0.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1059 -0.2311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 -1.1095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1131 0.9218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7316 1.7618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7678 -0.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7173 0.3971 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 2.7678 0.5103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5717 -1.7618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 3 9 2 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > C6H12N2O4Pt > 371.25 > 41575-94-4 > CARBOPLATIN $$$$ -- StrEd -- 33 36 0 0 1 0 0 0 0 0999 V2000 -0.0064 -1.2784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0064 -0.2820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8672 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8797 -1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8797 0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8672 0.2099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8841 -2.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7109 -1.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7448 -1.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7448 -0.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8672 1.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6098 -1.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6224 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6224 0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7235 1.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0064 1.6642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6225 -2.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8380 -4.2677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 -1.2403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4960 -1.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4960 -0.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6224 1.1936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6225 1.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7109 2.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4918 -3.2162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3652 -1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 1.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5208 3.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 2.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3652 1.3887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4827 4.2677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2889 3.2881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 24 2 0 0 0 0 16 25 1 0 0 0 0 18 26 1 0 0 0 0 21 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 9 10 2 0 0 0 0 13 18 1 0 0 0 0 21 22 1 0 0 0 0 29 30 1 0 0 0 0 M END > C22H18O11 > 458.38 > 989-51-5 > (-)-EPIGALLOCATECHIN GALLATE $$$$ -- StrEd -- 16 16 0 0 0 0 0 0 0 0999 V2000 -2.5912 -0.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7248 -0.5070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4745 -0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1120 -1.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1095 -1.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8527 -1.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0027 -0.5070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8527 -2.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 -1.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0027 0.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 -0.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 0.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 0.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 1.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4745 0.5155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 2.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 7 6 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 12 13 1 0 0 0 0 M END > C11H19NO4 > 229.276 > 123855-51-6 > N-BOC-ISONIPECOTIC ACID $$$$ -- StrEd -- 21 23 0 0 1 0 0 0 0 0999 V2000 0.4320 -0.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2959 0.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4034 0.2452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4573 -1.2263 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2705 1.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1757 -0.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2579 -0.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3782 -1.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3307 -1.7263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1346 1.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0333 0.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2579 -1.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1503 0.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0333 1.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1156 2.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1156 -1.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0048 -0.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8877 1.8180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0048 -1.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1061 -2.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8877 0.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 6 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 8 12 1 0 0 0 0 11 14 1 0 0 0 0 17 19 1 0 0 0 0 M END > C15H14O6 > 290.273 > 35323-91-2 > (-)-EPICATECHIN $$$$ -- StrEd -- 43 47 0 0 1 0 0 0 0 0999 V2000 0.0628 -3.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0628 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8943 -4.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 -4.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9570 -2.3040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7061 -2.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7887 -3.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9100 -5.2855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6163 -3.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7846 -5.3010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8044 -2.8322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5848 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6571 -2.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6571 -2.1315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6884 -1.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5358 -2.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5410 -1.6187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5515 -0.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4040 -2.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5255 -0.6198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4197 -2.1156 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4040 -1.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5515 0.1072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3832 -0.1229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2671 -1.6187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4197 -3.1095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3036 -0.9284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2514 -0.6198 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3675 0.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1510 -2.1001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1510 -1.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1198 -0.0915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4940 1.3102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4940 2.2883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3517 2.8009 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6258 2.7852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3360 3.7947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2201 2.3040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6101 3.7947 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4783 4.3074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1887 4.3388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7262 4.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4626 5.3010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 11 13 1 6 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 17 14 1 1 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 6 0 0 0 22 27 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 1 0 0 0 25 30 1 1 0 0 0 27 31 1 0 0 0 0 28 32 1 6 0 0 0 29 33 1 0 0 0 0 34 33 1 1 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 6 0 0 0 36 39 1 0 0 0 0 37 40 1 0 0 0 0 37 41 1 6 0 0 0 39 42 1 6 0 0 0 40 43 1 1 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 19 22 2 0 0 0 0 25 28 1 0 0 0 0 39 40 1 0 0 0 0 M END > C28H34O15 > 610.57 > 520-26-3 > HESPERIDIN $$$$ -- StrEd -- 32 33 0 0 0 0 0 0 0 0999 V2000 -2.5535 2.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5535 3.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4296 2.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6775 2.1753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4296 4.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6775 4.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2808 2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8262 2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2808 3.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8262 3.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6477 5.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1718 2.1951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 2.1951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1869 1.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3156 0.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0429 0.6720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4594 1.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5885 0.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7323 1.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8612 0.7218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0099 1.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8612 0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7174 1.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5883 0.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5535 -0.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4246 -0.7218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4246 -1.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3007 -2.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3007 -3.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1718 -3.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1718 -4.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0429 -5.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 M END > C28H40O4 > 440.62 > 18323-58-5 > 4-METHYLUMBELLIFERYL OLEATE $$$$ -- StrEd -- 17 18 0 0 1 0 0 0 0 0999 V2000 -0.2178 -0.0707 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7199 0.2698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 0.4890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5295 -1.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8728 1.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4901 -0.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8450 -0.0707 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5306 -1.0546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8133 1.6142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0938 1.8653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4394 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7741 0.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1047 -1.8653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6067 0.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2097 -0.6131 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5357 -0.3534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5357 1.3344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 1 1 0 0 0 8 13 1 6 0 0 0 9 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 7 8 1 0 0 0 0 11 14 1 0 0 0 0 M END > C9H12FN3O4 > 245.211 > 10356-76-0 > 2'-DEOXY-5-FLUOROCYTIDINE $$$$ -- StrEd -- 34 35 0 0 1 0 0 0 0 0999 V2000 -2.3648 0.7207 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3648 -0.2639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2083 1.2153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4933 1.2295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2083 -0.7538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4794 -0.7678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0796 0.7207 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4933 2.2329 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6220 0.7350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0796 -0.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1940 -1.7712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4794 -1.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9654 1.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7486 0.1272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6220 2.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3507 2.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6220 -2.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3368 -2.2800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8367 0.7066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9511 2.3178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7774 2.2188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6251 1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4638 2.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6251 0.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3071 1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4638 0.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3071 0.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1501 2.2188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1501 0.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9936 1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9936 0.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1501 -0.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8367 2.2188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4073 -2.7276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 6 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 1 0 0 0 5 10 1 0 0 0 0 5 11 1 1 0 0 0 6 12 1 0 0 0 0 7 13 1 1 0 0 0 7 14 1 6 0 0 0 8 15 1 0 0 0 0 8 16 1 6 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 13 20 2 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 33 2 0 0 0 0 7 10 1 0 0 0 0 26 27 1 0 0 0 0 30 31 1 0 0 0 0 M END > C21H28N2O11 > 484.46 > 4-METHYLUMBELLIFERYL-N-ACETYL-ALPHA-D-NEURAMINIDE AMMONIUM SALT $$$$ -- StrEd -- 20 22 0 0 0 0 0 0 0 0999 V2000 1.9212 0.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9330 0.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4152 -0.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4152 0.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1149 0.7883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4389 -0.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9212 -1.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4064 -0.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4064 0.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8795 0.7883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9330 -1.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9004 0.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3861 -0.0802 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3988 1.6567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3837 -0.0802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8889 -0.9518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3962 1.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9028 0.7883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8714 -0.9518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9004 0.7883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 10 5 1 1 0 0 0 6 11 1 0 0 0 0 8 12 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 6 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 1 0 0 0 18 20 1 6 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 17 18 1 0 0 0 0 M END > C15H16O5 > 276.289 > 1-NAPHTHYL-BETA-D-XYLOSE $$$$ -- StrEd -- 21 22 0 0 1 0 0 0 0 0999 V2000 -0.4839 -1.2639 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9908 -2.1378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0029 -0.3929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5144 -1.2639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9922 -2.1378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4931 -3.0119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0043 -0.3929 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0121 -0.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5112 -1.2639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4808 -3.0119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5020 0.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5053 0.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 -0.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5125 -1.2639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5035 0.4779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0029 1.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5112 0.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 1.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5325 2.1621 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0468 3.0119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 2.1197 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 7 11 1 1 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 6 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 7 9 1 0 0 0 0 17 18 2 0 0 0 0 M END > C12H15NO8 > 301.253 > 10357-27-4 > 4-NITROPHENYL-ALPHA-D-MANNOPYRANOSIDE $$$$ -- StrEd -- 23 25 0 0 1 0 0 0 0 0999 V2000 1.5094 0.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 0.8749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9764 0.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0590 1.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9808 -0.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0634 1.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4371 -0.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6160 2.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4101 -0.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5888 2.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9249 -1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0943 3.4329 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0756 -1.6726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5466 -0.8166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5981 -2.5322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5608 -0.8063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5953 -2.5322 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1066 -3.4329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0868 -1.6726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0868 0.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1075 -3.4020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0943 -1.6520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5746 0.9162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 13 11 1 6 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 6 0 0 0 16 19 1 0 0 0 0 16 20 1 1 0 0 0 17 21 1 1 0 0 0 19 22 1 6 0 0 0 20 23 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 17 19 1 0 0 0 0 M END > C16H17BrO6 > 385.21 > 25696-57-5 > 6-BROMO-2-NAPHTHYL-ALPHA-D-GLUCOPYRANOSIDE $$$$ -- StrEd -- 12 10 0 0 1 0 0 0 0 0999 V2000 -1.2370 -0.0435 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.3330 0.3945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0462 -0.6299 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.9002 0.7069 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.4968 -0.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3905 0.2715 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2229 -0.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4572 1.2779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1512 -1.2779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1269 0.1537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1269 0.0692 0.0000 Ba 0 2 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 1 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 M END > C3H5BaO7P > 321.37 > 3-PHOSPHO-D-GLYCERIC ACID BARIUM SALT $$$$ -- StrEd -- 23 26 0 0 1 0 0 0 0 0999 V2000 0.5320 -0.2312 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3274 0.2575 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4010 0.2647 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5392 -1.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1964 -0.2383 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3346 1.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4010 1.2709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3494 -0.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3226 -1.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1964 -1.2494 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0630 0.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2035 0.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5272 1.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3494 1.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6585 2.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9343 0.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0630 -1.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9343 -0.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9343 -1.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 0.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5849 -0.7030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6585 -0.6982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1844 -2.2411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 1 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 1 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 17 19 1 0 0 0 0 7 13 1 0 0 0 0 9 10 1 0 0 0 0 14 16 1 0 0 0 0 18 19 1 0 0 0 0 1 20 1 1 0 0 0 2 21 1 6 0 0 0 3 22 1 6 0 0 0 10 23 1 6 0 0 0 M END > C19H32 > 260.463 > 438-22-2 > 5-ALPHA-ANDROSTANE $$$$ -- StrEd -- 28 31 0 0 1 0 0 0 0 0999 V2000 1.5351 -1.0334 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5608 -1.0628 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9864 -0.1308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2480 -1.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 -0.2290 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1094 -1.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9935 -0.3010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4666 0.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5521 0.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1473 -1.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9728 -0.2779 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4888 0.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9140 -2.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0425 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4568 -1.1870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5254 0.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5216 0.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9615 1.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2186 1.2228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4639 -1.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5423 0.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0203 2.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0165 -0.3827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0203 -0.4219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0218 -1.8279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1035 -0.2911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5313 -0.9058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9603 -2.1221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 1 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 6 0 0 0 7 10 1 1 0 0 0 8 12 1 0 0 0 0 13 15 1 0 0 0 0 21 23 1 0 0 0 0 1 25 1 6 0 0 0 2 26 1 1 0 0 0 5 27 1 6 0 0 0 15 28 1 1 0 0 0 M END > C21H34O3 > 334.5 > 567-03-3 > TETRAHYDRODEOXYCORTICOSTERONE $$$$ -- StrEd -- 22 24 0 0 1 0 0 0 0 0999 V2000 1.7418 -0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2428 -1.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7456 -0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2428 0.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7418 -2.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2419 -1.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2476 -1.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2419 0.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7456 -2.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7399 -0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 -1.2814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2345 -0.4150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7365 0.4392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2428 -0.4060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2345 1.3055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7438 0.4513 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7770 -1.2603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2428 1.3175 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7274 2.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7399 0.4513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7438 2.1839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2807 2.1839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 12 11 1 1 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 6 0 0 0 15 18 1 0 0 0 0 15 19 1 1 0 0 0 16 20 1 1 0 0 0 18 21 1 6 0 0 0 19 22 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 16 18 1 0 0 0 0 M END > C16H18O6 > 306.315 > 6044-30-0 > 2-NAPHTHYL-BETA-D-GLUCOPYRANOSIDE $$$$ -- StrEd -- 32 34 0 0 1 0 0 0 0 0999 V2000 2.5143 -1.6388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5434 -1.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0495 -0.0456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0162 -2.4851 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0539 -2.4851 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0663 -0.7966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5558 0.7966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5266 -3.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9871 -2.4851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0872 -2.4851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5559 -3.3274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0370 1.6388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5849 0.7966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0538 -2.4851 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0871 -4.1738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5475 2.4852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0953 1.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0871 -0.0456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5599 -1.6388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5475 -3.3274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5766 2.4852 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0495 3.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1163 1.6181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5307 -1.6388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5184 -3.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0663 -4.1738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0871 3.3274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5558 4.1738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0162 -2.4851 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0079 -0.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9871 -2.4851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9787 -0.7966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 6 0 0 0 5 10 1 1 0 0 0 5 11 1 0 0 0 0 7 12 1 6 0 0 0 7 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 6 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 6 0 0 0 14 19 1 6 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 1 0 0 0 17 23 1 1 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 6 0 0 0 21 27 1 6 0 0 0 22 28 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 1 0 0 0 29 31 1 6 0 0 0 30 32 1 0 0 0 0 8 11 1 0 0 0 0 17 21 1 0 0 0 0 25 29 1 0 0 0 0 M END > C18H37N5O9 > 467.52 > 32986-56-4 > TOBRAMYCIN $$$$ -- StrEd -- 25 24 0 0 1 0 0 0 0 0999 V2000 0.1135 0.4743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7987 -0.0041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9811 -0.0041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1135 1.5002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6665 -0.4663 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8285 0.5069 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9811 1.9909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7501 2.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5340 0.0082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6665 -1.4678 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8285 1.4678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7125 -0.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9811 2.9801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3937 -0.4663 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5340 -1.9907 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7987 -1.9907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 1.9909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4666 0.6406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3937 -1.4678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2654 0.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5340 -2.9801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2654 -1.9907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0074 -0.6405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9871 1.5082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0074 0.3366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 2 1 6 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 6 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 1 0 0 0 7 13 1 1 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 6 0 0 0 11 17 1 6 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 1 0 0 0 15 21 1 1 0 0 0 19 22 1 6 0 0 0 20 23 1 0 0 0 0 7 11 1 0 0 0 0 15 19 1 0 0 0 0 M END > C12H26O13 > 378.33 > 547-25-1 > D-(+)-TREHALOSE DIHYDRATE $$$$ -- StrEd -- 26 29 0 0 1 0 0 0 0 0999 V2000 1.1615 -1.0449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5735 -1.8883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1328 -1.3548 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5735 -0.2395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7622 -0.2395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3755 -1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1839 -2.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1520 -2.3549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0148 -1.8596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3755 -0.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8708 0.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3180 0.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2383 -2.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2383 -0.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1933 1.4443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1329 -1.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2383 -3.0899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1425 -0.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2574 0.9203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4745 2.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0148 -2.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0148 -0.0958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4841 2.6585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1710 3.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6569 -0.5495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2415 -3.1794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 6 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 1 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 16 18 2 0 0 0 0 3 25 1 6 0 0 0 8 26 1 6 0 0 0 M END > C15H18N4O5 > 334.33 > 50-07-7 > MITOMYCIN C $$$$ -- StrEd -- 23 26 0 0 0 0 0 0 0 0999 V2000 0.1892 -0.1615 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7550 0.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0872 0.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1584 -1.1765 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3732 -0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1364 1.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9515 -0.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1118 1.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8073 -1.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0226 -1.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0139 -2.1852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3881 -0.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 1.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9176 -1.2380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8464 0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0099 1.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7695 0.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5295 2.1852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8772 1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7076 -0.2723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7753 0.5797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7753 1.7453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1245 0.4936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 1 0 0 0 5 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 5 9 1 0 0 0 0 10 14 1 0 0 0 0 13 17 2 0 0 0 0 16 19 1 0 0 0 0 1 23 1 1 0 0 0 M END > C16H14O6 > 302.284 > 1412-19-7 > HEMATOXYLIN $$$$ -- StrEd -- 9 8 0 0 0 0 0 0 0 0999 V2000 0.8668 -0.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 0.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0097 0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8740 -1.2568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5954 -0.2408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7264 1.2568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8595 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7262 0.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5954 -0.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > C6H13NO2 > 131.175 > 616-06-8 > DL-NORLEUCINE $$$$ -- StrEd -- 23 25 0 0 1 0 0 0 0 0999 V2000 2.1221 -0.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1221 -1.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2653 0.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9905 0.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2653 -1.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9905 -1.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4088 -0.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8628 -0.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4088 -1.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8628 -1.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7647 0.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7271 -1.8012 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7543 0.0841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2590 0.9408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2471 -0.7725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2447 0.9408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2330 -0.7725 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7621 -1.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7453 0.0841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7336 1.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7140 -1.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7271 0.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7193 1.8012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 13 11 1 6 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 6 0 0 0 16 19 1 0 0 0 0 16 20 1 1 0 0 0 17 21 1 1 0 0 0 19 22 1 1 0 0 0 20 23 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 17 19 1 0 0 0 0 M END > C16H17BrO6 > 385.21 > 25997-59-5 > 6-BROMO-2-NAPHTHYL-ALPHA-D-GALACTOPYRANOSIDE $$$$ -- StrEd -- 13 14 0 0 0 0 0 0 0 0999 V2000 -0.5272 -0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5272 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4828 -0.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3322 -1.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4828 0.8065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3322 0.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0678 -0.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7957 -1.7621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1964 -0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7957 1.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1964 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0678 -1.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0678 0.9966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 9 12 2 0 0 0 0 11 13 2 0 0 0 0 5 7 1 0 0 0 0 9 11 1 0 0 0 0 M END > C9H9NO3 > 179.175 > 54-06-8 > ADRENOCHROME $$$$ -- StrEd -- 25 28 0 0 1 0 0 0 0 0999 V2000 0.9705 -0.4867 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1029 0.0166 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8630 -0.0028 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9593 -1.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7674 -0.4811 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1112 1.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8908 1.0176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8362 -0.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 -2.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7870 -1.4876 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6544 0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7590 0.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9982 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8501 1.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9964 2.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4395 0.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6794 -1.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5469 -0.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1865 2.2939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5469 -1.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4395 -1.9881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9593 0.5284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0724 -0.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8769 -0.8509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7785 -2.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 1 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 1 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 14 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 7 13 1 0 0 0 0 9 10 1 0 0 0 0 14 16 1 0 0 0 0 18 20 1 0 0 0 0 1 22 1 1 0 0 0 2 23 1 6 0 0 0 3 24 1 6 0 0 0 10 25 1 6 0 0 0 M END > C19H28O2 > 288.43 > 846-46-8 > ANDROSTANEDIONE $$$$ -- StrEd -- 21 22 0 0 1 0 0 0 0 0999 V2000 -0.4839 -1.2639 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9908 -2.1378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0029 -0.3929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5144 -1.2639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9922 -2.1378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4931 -3.0119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0043 -0.3929 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0121 -0.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5112 -1.2639 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4808 -3.0119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5020 0.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5053 0.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 -0.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5125 -1.2639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5035 0.4779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0029 1.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5112 0.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 1.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5325 2.1621 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0468 3.0119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 2.1197 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 7 11 1 1 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 1 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 7 9 1 0 0 0 0 17 18 2 0 0 0 0 M END > C12H15NO8 > 301.253 > 7493-95-0 > 4-NITROPHENYL-ALPHA-D-GALACTOPYRANOSIDE $$$$ -- StrEd -- 27 28 0 0 0 0 0 0 0 0999 V2000 -2.0495 0.2490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4283 1.1712 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1449 -0.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9928 -0.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4283 -0.7329 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3014 1.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8322 2.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7767 -0.7749 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2347 -1.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5586 -1.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1534 1.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2312 2.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0368 -1.2518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8608 -0.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 -1.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8608 0.1648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5089 -0.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6884 -2.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3258 -1.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5089 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5580 -2.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1464 -0.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3294 0.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1534 0.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2297 1.0695 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 -1.3167 1.0450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3370 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 6 2 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 6 0 0 0 13 14 1 0 0 0 0 15 14 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 22 24 2 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 23 24 1 0 0 0 0 1 26 1 6 0 0 0 5 27 1 1 0 0 0 M END > C20H30BrNO3 > 412.37 > 22254-24-6 > IPRATROPIUM BROMIDE $$$$ -- StrEd -- 39 40 0 0 1 0 0 0 0 0999 V2000 -4.6688 -0.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6916 -0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1316 -1.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1683 0.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2068 0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1481 -1.2232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1527 -1.1864 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6688 1.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6916 1.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7292 -2.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6742 -0.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6742 -2.0314 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1848 2.2663 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7741 -2.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3318 -3.1260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6366 -0.3270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6514 -2.0314 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1527 -2.8688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7136 3.1260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1709 2.2663 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.1643 -1.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1510 -1.1864 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1510 0.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1949 -2.9275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2094 -1.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1940 -1.1644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6514 1.3629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2606 -0.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2893 -0.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8623 -0.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8467 -0.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3905 0.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4336 0.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9699 1.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0058 1.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5716 2.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5854 2.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1657 2.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1940 2.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 7 3 1 1 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 6 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 1 0 0 0 17 24 1 1 0 0 0 21 25 1 0 0 0 0 22 26 1 6 0 0 0 23 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 8 9 1 0 0 0 0 17 22 1 0 0 0 0 M END > C28H46N2O9 > 554.68 > 2'-(N-HEXADECANOYLAMINO)-4'-NITROPHENYL-BETA-D-GLUCOPYRANOSIDE $$$$ -- StrEd -- 12 12 0 0 1 0 0 0 0 0999 V2000 -0.4334 0.9987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4334 -0.0011 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4334 1.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2980 1.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 -0.5011 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2980 -0.5011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3003 0.9987 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1648 0.9987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3003 -0.0011 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4334 -1.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1648 1.4986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1648 -0.5011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 7 11 1 6 0 0 0 9 12 1 1 0 0 0 7 9 1 0 0 0 0 M END > C6H12O6 > 180.158 > 7282-81-7 > ALPHA-D-(+)-TALOSE $$$$ -- StrEd -- 12 12 0 0 1 0 0 0 0 0999 V2000 -0.2274 0.0927 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1023 -0.8412 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5764 0.6896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1565 0.3767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0987 -0.8412 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4946 -1.6642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3850 0.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3923 1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9026 -0.2756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7172 -1.6498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3477 0.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3477 1.6642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 6 0 0 0 5 10 1 1 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 5 7 1 0 0 0 0 M END > C6H10O6 > 178.142 > 26301-79-1 > D-MANNONO-1,4-LACTONE $$$$ -- StrEd -- 32 33 0 0 1 0 0 0 0 0999 V2000 -0.4656 -0.4929 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4032 -0.9953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4656 0.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3304 -0.9798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3876 -2.0122 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2525 -0.5084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4148 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3460 -1.9966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4968 -2.5147 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2370 -2.5147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1017 -1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2993 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4148 2.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2109 -2.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5084 -3.5004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9978 -0.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1329 -1.9811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1797 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2993 2.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0797 -2.0122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1797 2.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0601 0.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9289 -2.5147 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0601 2.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9406 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8094 -3.0602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4420 -3.3212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4160 -1.6655 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9406 2.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0601 3.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8094 0.5240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2017 0.2512 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 1 0 0 0 9 15 1 6 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 23 20 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 31 2 0 0 0 0 8 9 1 0 0 0 0 19 21 1 0 0 0 0 25 29 1 0 0 0 0 M END > C18H20NNaO11S > 481.41 > 142439-99-4 > 4'-METHYLUMBELLIFERYL-2-ACETAMIDO-2-DEOXY-6-SULFATO-BETA-D-GLUCOPYRANOSIDE SODIUM SALT $$$$ -- StrEd -- 21 23 0 0 0 0 0 0 0 0999 V2000 1.4842 0.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4761 0.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1448 1.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3398 -0.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4925 -0.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1577 1.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3156 -0.0655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 2.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1180 -1.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3696 0.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8210 1.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8638 2.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1098 0.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9148 -2.2397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0540 -0.9160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 2.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0886 0.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4631 1.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7492 1.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4042 -0.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3696 -0.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 8 12 1 0 0 0 0 11 13 2 0 0 0 0 18 19 1 0 0 0 0 M END > C17H21NO3 > 287.359 > 41340-25-4 > ETODOLAC $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0999 V2000 0.4334 0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 -0.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4334 1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3003 0.9776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4334 -1.0186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3003 -0.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3003 0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4334 2.0059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3003 -0.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4334 -2.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 7 9 2 0 0 0 0 M END > C7H9NO2 > 139.154 > 30652-11-0 > 3-HYDROXY-1,2-DIMETHYL-4(1H)-PYRIDONE $$$$ -- StrEd -- 24 25 0 0 0 0 0 0 0 0999 V2000 -0.0082 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8538 -0.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8731 -0.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -1.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7187 -0.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8538 0.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8731 0.7519 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8731 -2.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8538 -2.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5834 -0.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7187 -1.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7076 1.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 -1.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6027 -0.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4703 -0.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5945 -2.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5505 0.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6966 2.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6027 -2.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4703 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4703 -1.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4703 -1.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4127 1.2751 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 22 1 0 0 0 0 20 23 2 0 0 0 0 9 14 1 0 0 0 0 17 22 2 0 0 0 0 21 23 1 0 0 0 0 M END > C19H15NaO4 > 330.32 > 129-06-6 > WARFARIN SODIUM $$$$ -- StrEd -- 19 21 0 0 1 0 0 0 0 0999 V2000 0.0724 0.9536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8281 0.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8476 0.6608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4210 1.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7148 1.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9257 -0.5856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6618 1.2658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1543 -0.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4527 1.9545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6181 0.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8709 -1.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4509 0.6970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1497 -0.2314 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7380 -0.3793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4128 1.2602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9740 -1.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3849 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6879 -1.0652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4128 1.9824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 1 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 1 0 0 0 13 18 1 6 0 0 0 17 19 1 0 0 0 0 5 9 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 M END > C10H13N5O4 > 267.245 > 19916-78-0 > 2'-DEOXYGUANOSINE $$$$ -- StrEd -- 31 32 0 0 1 0 0 0 0 0999 V2000 0.7128 -0.5622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2129 0.3038 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7128 -0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1534 -1.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6534 -0.1962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7128 1.1697 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2128 0.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2128 -1.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4122 -2.0281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6193 0.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7128 1.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2127 0.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2127 -1.4284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7128 -2.2944 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.1928 -0.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5550 1.2436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1890 -0.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7702 -1.6628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5549 1.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7625 -1.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6117 0.2368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0549 2.1095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0549 0.3773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4371 -2.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7624 -1.5061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6078 0.3240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2357 -3.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0549 -2.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0305 1.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1143 3.0359 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -0.4943 1.0109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 1 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 4 5 1 0 0 0 0 7 11 1 0 0 0 0 27 28 2 0 0 0 0 2 31 1 6 0 0 0 M END > C16H15N4NaO8S > 446.37 > 56238-63-2 > CEFUROXIME SODIUM $$$$ -- StrEd -- 26 26 0 0 0 0 0 0 0 0999 V2000 -1.2557 -1.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1223 -1.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 -1.3353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 -2.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1223 -0.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9888 -1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4509 -1.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1356 -3.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9888 0.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 0.1856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9888 -2.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3219 -1.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9623 1.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1754 -1.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3353 -0.3449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8201 1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0154 -1.3219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7804 2.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7131 1.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8732 -1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6468 3.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5709 1.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7131 -1.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5401 2.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5709 -1.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4980 1.8967 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 12 7 1 0 0 0 0 9 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 23 25 1 0 0 0 0 8 11 2 0 0 0 0 22 24 1 0 0 0 0 M END > C21H28ClNO3 > 377.91 > 34183-22-7 > PROPAFENONE HYDROCHLORIDE $$$$ -- StrEd -- 26 26 0 0 0 0 0 0 0 0999 V2000 0.0002 -1.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9999 -1.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4999 -0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4999 -2.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4999 -0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4999 -2.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4999 -0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 0.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4999 -2.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4999 1.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -3.0982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4999 1.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -3.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4999 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4999 3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5002 3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9999 3.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9999 3.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 3.0982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4999 2.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5002 2.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 14 9 1 0 0 0 0 10 15 2 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 11 15 1 0 0 0 0 13 16 2 0 0 0 0 M END > C20H24N2O4 > 356.42 > 132-20-7 > PHENIRAMINE MALEATE $$$$ -- StrEd -- 13 10 0 0 0 0 0 0 0 0999 V2000 0.9151 0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 -0.7814 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.4961 0.7958 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9071 0.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8421 -0.5406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3341 -1.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7995 -1.7855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 -0.7935 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1703 1.4677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4720 0.5526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2673 1.7855 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.9071 -1.0222 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -1.5893 1.7855 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 2 0 0 0 0 3 11 1 0 0 0 0 M END > C2H6Na2O7P2 > 249.992 > 2809-21-4 > ETIDRONATE DISODIUM $$$$ -- StrEd -- 17 17 0 0 0 0 0 0 0 0999 V2000 -0.6626 0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9415 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 1.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3699 1.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8846 -0.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0077 0.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5794 2.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3186 1.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5860 0.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1576 -1.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9737 0.6196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5578 0.0876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4561 -2.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6781 -0.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2531 -0.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5578 0.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9076 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 8 9 2 0 0 0 0 M END > C13H21NO3 > 239.315 > 18559-94-9 > SALBUTAMOL $$$$ -- StrEd -- 23 26 0 0 0 0 0 0 0 0999 V2000 0.7574 -0.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4987 -1.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0333 0.4684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2374 -0.7060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4987 -2.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3619 -0.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3434 1.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0024 0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6932 -1.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7092 -2.7405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3619 -2.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2411 -1.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6193 2.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2816 1.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2439 -2.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6848 -1.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2411 -2.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5885 2.3811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7894 -3.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2496 -2.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8645 3.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7906 -3.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2411 -2.2849 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 11 17 2 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 10 15 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 20 22 1 0 0 0 0 M END > C18H19ClN4 > 326.83 > 5786-21-0 > CLOZAPINE $$$$ -- StrEd -- 22 16 0 0 1 0 0 0 0 0999 V2000 0.8824 0.1761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0510 0.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8824 -0.8230 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7521 0.6631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8148 0.1803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0120 -1.3108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7405 -1.3214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7588 1.6506 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.8345 -0.8080 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6652 0.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0053 -2.2951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7939 2.8241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7501 1.2295 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5697 1.3326 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.6960 -1.2948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5383 0.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8432 3.7735 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 0.4156 3.7746 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -2.8506 -3.7746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8506 -3.6941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 -3.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0778 -3.6939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 6 0 0 0 8 4 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 6 11 1 1 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 6 0 0 0 10 16 1 0 0 0 0 6 9 1 0 0 0 0 M END > C6H19Na2O13P > 376.16 > 150399-99-8 > ALPHA-D-GLUCOSE-1-PHOSPHATE DISODIUM SALT TETRAHYDRATE $$$$ -- StrEd -- 22 23 0 0 1 0 0 0 0 0999 V2000 0.4320 -0.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2959 0.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4034 0.2452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4573 -1.2263 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2705 1.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1757 -0.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2579 -0.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3782 -1.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3307 -1.7263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1346 1.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0333 0.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2579 -1.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1503 0.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0333 1.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1156 2.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1156 -1.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0048 -0.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8877 1.8180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0048 -1.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1061 -2.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8877 0.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9225 1.9098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 1 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 8 12 1 0 0 0 0 11 14 1 0 0 0 0 17 19 1 0 0 0 0 M END > C15H16O7 > 308.288 > 225937-10-0 > (+)-CATECHIN HYDRATE $$$$ -- StrEd -- 12 10 0 0 0 0 0 0 0 0999 V2000 -0.8547 -0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1082 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2278 0.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6299 -0.6428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8041 0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2318 0.8523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4845 -0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7839 0.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0559 -0.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4845 0.9244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6716 1.6106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5898 -1.6106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 6 7 1 0 0 0 0 M END > C6H10N2O4 > 174.156 > 4-IMIDAZOLE ACRYLIC ACID DIHYDRATE $$$$ -- StrEd -- 24 24 0 0 1 0 0 0 0 0999 V2000 -0.0017 0.9959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4853 0.1325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9904 0.9959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4962 1.8590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4853 -0.9743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5027 1.8590 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4668 0.1325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 2.7223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4884 1.8590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4997 -0.9958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9975 -1.8447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0011 2.7223 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4948 1.8590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9904 -1.8555 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4962 -2.7080 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0006 -1.8447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4919 3.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4889 -2.7080 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0041 -1.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0191 -3.5605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4805 3.5820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9904 -3.5820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4948 -2.7188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4948 -0.0501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 1 0 0 0 4 8 1 0 0 0 0 4 9 1 6 0 0 0 5 10 1 1 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 6 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 6 0 0 0 12 17 1 1 0 0 0 14 18 1 0 0 0 0 14 19 1 1 0 0 0 15 20 1 1 0 0 0 17 21 1 0 0 0 0 18 22 1 6 0 0 0 19 23 1 0 0 0 0 8 12 1 0 0 0 0 15 18 1 0 0 0 0 M END > C12H24O12 > 360.32 > 20429-79-2 > 2-O-BETA-D-GLUCOPYRANOSYL-ALPHA-D-GLUCOSE MONOHYDRATE $$$$ -- StrEd -- 22 21 0 0 0 0 0 0 0 0999 V2000 0.4990 -0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4962 -0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0053 0.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0053 -0.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1969 0.6774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9995 0.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9995 -0.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0589 -0.7521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0234 0.8528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 1.7243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0234 -0.8931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 -1.7646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0176 0.8528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4962 1.7243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0176 -0.8931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4962 -1.7646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 -0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5268 -0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5248 -0.0216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5248 -0.0216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4031 1.7501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6706 1.7646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 2 0 0 0 0 4 11 1 0 0 0 0 4 12 2 0 0 0 0 6 13 1 0 0 0 0 6 14 2 0 0 0 0 7 15 1 0 0 0 0 7 16 2 0 0 0 0 9 17 1 0 0 0 0 13 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 11 17 1 0 0 0 0 15 18 1 0 0 0 0 M END > C8H10N4O10 > 322.19 > ALLOXANTIN HYDRATE $$$$ -- StrEd -- 14 13 0 0 1 0 0 0 0 0999 V2000 -0.6884 0.6186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1757 1.1241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6836 -0.3875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5525 1.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0591 0.6307 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1974 -0.8761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5452 -0.8881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4118 0.6186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0591 -0.3731 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9208 1.1312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2190 -1.8702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9232 -0.8761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9135 2.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4118 -2.1205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 1 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 6 0 0 0 6 11 1 1 0 0 0 9 12 1 6 0 0 0 10 13 1 0 0 0 0 6 9 1 0 0 0 0 M END > C7H16O7 > 212.2 > 34004-14-3 > METHYL ALPHA-D-GALACTOPYRANOSIDE MONOHYDRATE $$$$ -- StrEd -- 19 19 0 0 0 0 0 0 0 0999 V2000 -3.8077 0.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8490 0.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3329 1.2428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8930 -0.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2610 -0.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7047 0.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0373 0.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1818 -0.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3170 0.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1818 -1.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5525 -0.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4171 0.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2592 -0.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1511 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2366 -1.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9842 -0.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8625 0.1971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9842 -1.2428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7047 -0.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 2 3 1 0 0 0 0 M END > C16H26O3 > 266.381 > 22963-93-5 > JUVENILE HORMONE III $$$$ -- StrEd -- 40 41 0 0 1 0 0 0 0 0999 V2000 8.3123 0.0079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1611 -0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3366 1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4313 -0.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0740 0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4886 -1.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8019 -1.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2252 1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4635 1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5585 0.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0901 0.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6697 -0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8048 0.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6296 -1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 -0.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0671 0.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1782 -0.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1381 -1.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4086 -0.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4086 0.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3133 -0.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1782 0.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0671 -0.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1381 1.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 0.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8048 -0.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6697 0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5585 -0.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6296 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4313 0.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3123 -0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1611 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3366 -1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0740 0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8019 1.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4886 1.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2252 -1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4635 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0901 -0.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 34 39 1 0 0 0 0 35 40 1 0 0 0 0 8 11 1 0 0 0 0 38 40 1 0 0 0 0 M END > C40H56 > 536.88 > 7488-99-5 > A-CAROTENE $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0999 V2000 M END > 0 > FOLIN AND CIOCALTEU'S PHENOL REAGENT $$$$ -- StrEd -- 34 35 0 0 0 0 0 0 0 0999 V2000 -0.4218 0.2586 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4399 -0.2345 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2895 -0.2466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4100 1.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3016 0.2586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4399 -1.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1512 0.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4635 1.7204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2657 1.7561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1751 -0.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4218 -1.7085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3016 -1.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0247 -0.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 1.2151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0486 0.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1751 -1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9103 0.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9221 -0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7956 -0.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7898 0.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7720 -1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6694 0.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7662 1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6633 -0.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6455 -1.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5190 -0.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6397 1.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5132 0.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5190 -1.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6455 -2.8138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5132 1.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6397 2.8138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3867 -1.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3867 1.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 1 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 13 17 2 0 0 0 0 15 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 29 33 1 0 0 0 0 31 34 1 0 0 0 0 26 29 2 0 0 0 0 28 31 2 0 0 0 0 M END > C22H18O12 > 474.38 > 6537-80-0 > CHICORIC ACID $$$$ -- StrEd -- 11 12 0 0 0 0 0 0 0 0999 V2000 0.4874 -0.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4874 0.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3358 -1.4685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4769 -1.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3358 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4216 0.3635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1952 -0.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0571 -0.4214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1952 0.0265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2998 1.5046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0571 -1.5046 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 M END > C4H3N5OS > 169.167 > 134811-22-6 > 8-AZA-6-HYDROXY-2-MERCAPTOPURINE $$$$ -- StrEd -- 32 37 0 0 0 0 0 0 0 0999 V2000 0.4468 0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4468 -0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4187 0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3158 1.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4187 -0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3158 -0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4187 2.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2878 0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3158 1.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1850 0.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4187 -1.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2878 -0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3158 -1.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1850 -0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4468 2.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2878 2.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1534 1.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1850 2.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0505 1.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4468 -2.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2878 -2.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1534 -1.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1850 -2.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0505 -0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4468 3.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1534 1.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0505 0.5274 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.0505 1.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4468 -3.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1534 -1.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0505 -0.5589 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.0505 -1.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 2 0 0 0 0 9 18 1 0 0 0 0 10 19 2 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 2 0 0 0 0 13 23 1 0 0 0 0 14 24 2 0 0 0 0 15 25 2 0 0 0 0 16 26 2 0 0 0 0 17 27 1 0 0 0 0 18 28 2 0 0 0 0 20 29 2 0 0 0 0 21 30 2 0 0 0 0 22 31 1 0 0 0 0 23 32 2 0 0 0 0 9 15 1 0 0 0 0 13 20 1 0 0 0 0 17 26 1 0 0 0 0 19 28 1 0 0 0 0 22 30 1 0 0 0 0 24 32 1 0 0 0 0 M END > C28H14Br2O2 > 542.23 > 2,2'-DIBROMOBIANTHRONE $$$$ -- StrEd -- 24 25 0 0 0 0 0 0 0 0999 V2000 -3.4577 0.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4577 -0.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5917 1.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3194 1.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5917 -0.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3194 -0.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7298 0.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1854 0.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7298 -0.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5917 -1.7588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1854 -0.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 1.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4577 -2.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 0.7687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 2.2437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8640 1.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7257 0.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8640 2.2727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 1.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4577 0.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3194 1.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4577 -0.2548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1854 0.7687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3194 2.2727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 20 19 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 M END > C17H18N2O5 > 330.34 > 24723-50-0 > GAMMA-GLUTAMYL-4-METHOXY-BETA-NAPHTHYLAMIDE $$$$ -- StrEd -- 49 48 0 0 0 0 0 0 0 0999 V2000 -0.8705 1.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7256 1.8884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8705 0.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8705 1.3058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5961 1.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7256 1.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4362 1.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5961 0.4353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0409 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.5583 1.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7256 2.7438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3068 1.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9611 -1.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1656 -1.0409 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.4362 1.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1770 1.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4910 -1.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3068 1.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0475 1.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4674 -1.8884 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1770 1.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9181 1.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7097 -0.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9820 -2.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3078 -1.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0475 1.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7961 1.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9181 1.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6818 1.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7961 1.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5368 1.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6666 1.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5368 0.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5368 1.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7345 -0.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5368 0.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7345 -1.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7724 -0.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9549 -1.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7724 -1.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9407 -1.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9171 -1.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1232 -1.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9786 -1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1922 -1.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1232 -2.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 11 7 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 42 44 1 0 0 0 0 43 45 1 0 0 0 0 44 46 1 0 0 0 0 45 47 1 0 0 0 0 46 48 1 0 0 0 0 47 49 1 0 0 0 0 M END > C40H80NO7P > 718.05 > DL-LECITHIN $$$$ -- StrEd -- 27 31 0 0 0 0 0 0 0 0999 V2000 0.0102 1.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 2.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8439 0.7238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8644 0.7238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8644 2.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8439 2.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8284 -0.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7286 1.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7286 1.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8644 3.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7286 2.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7286 2.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6826 -0.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0512 -0.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0665 4.2884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6775 4.2884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6570 -1.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0665 -1.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3733 5.2704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3655 5.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8030 -2.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8183 -3.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6826 -3.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0357 -3.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6979 -4.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0256 -4.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8439 -5.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 26 27 1 0 0 0 0 M END > C24H16N2O > 348.4 > 2-(1-NAPHTHYL-5-(4-BIPHENYLYL))-1,3,4-OXADIAZOLE $$$$ -- StrEd -- 43 46 0 0 1 0 0 0 0 0999 V2000 2.0309 0.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7065 0.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7491 1.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9653 1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1583 0.2858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4364 -0.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7066 0.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4169 2.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7606 1.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7374 0.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1584 2.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3127 0.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1351 -1.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4132 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1275 3.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4517 2.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6913 0.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0810 2.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5367 0.2741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1351 -1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 3.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8649 1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5484 -0.7027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4055 0.7801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4055 -1.2085 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3127 -1.2085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2780 0.2741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2780 -0.6911 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4170 -2.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3012 -2.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1699 0.7992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1584 -1.2202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2664 -2.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1583 -2.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5251 -2.7027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1892 1.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0386 -0.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2664 -3.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1043 -2.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0579 2.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3514 2.3050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8649 -1.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0927 0.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 19 12 1 1 0 0 0 13 20 2 0 0 0 0 15 21 2 0 0 0 0 17 22 2 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 6 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 1 0 0 0 26 30 1 0 0 0 0 27 31 1 1 0 0 0 28 32 1 6 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 30 35 2 0 0 0 0 31 36 1 0 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 33 39 2 0 0 0 0 36 40 1 0 0 0 0 36 41 2 0 0 0 0 37 42 1 0 0 0 0 37 43 2 0 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 27 28 1 0 0 0 0 M END > C33H34O10 > 590.63 > 10028-44-1 > 1,2,3,4-TETRA-O-ACETYL-6-O-(TRIPHENYLMETHYL)-BETA-D-GLUCOPYRANOSE $$$$ -- StrEd -- 76 77 0 0 1 0 0 0 0 0999 V2000 8.2104 -0.0140 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0600 -0.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2481 1.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3519 -0.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9469 -0.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6733 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3802 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1541 1.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4081 1.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4835 0.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0034 0.9294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5774 -0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8910 1.4297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7282 0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5774 -1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9098 2.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8601 -0.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0602 2.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7871 2.9018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0013 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0887 3.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1233 -0.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2110 4.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2836 0.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1233 -1.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2110 5.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3775 -0.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3426 5.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3775 0.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5214 5.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2833 -0.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6626 6.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1233 0.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7661 5.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0009 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1233 1.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9357 6.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8597 0.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0488 5.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7278 -0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2088 6.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5774 0.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2935 5.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4831 -0.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5774 1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4723 6.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3516 0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5662 5.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2196 0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2830 6.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0596 0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2481 -1.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9469 0.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3802 1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6729 1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1541 -1.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4084 -1.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0034 -0.9297 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.8906 -1.4300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9095 -2.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0599 -2.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7871 -2.9022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0887 -3.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2202 -4.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2106 -5.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3518 -5.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5214 -5.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6626 -6.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7661 -5.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9357 -6.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0488 -5.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2088 -6.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2931 -5.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 -6.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5662 -5.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2738 -6.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 6 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 35 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 40 42 2 0 0 0 0 41 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 43 46 1 0 0 0 0 44 47 2 0 0 0 0 46 48 1 0 0 0 0 47 49 1 0 0 0 0 48 50 1 0 0 0 0 49 51 1 0 0 0 0 49 52 2 0 0 0 0 51 53 1 0 0 0 0 51 54 1 0 0 0 0 51 55 1 0 0 0 0 52 56 1 0 0 0 0 52 57 1 0 0 0 0 53 58 1 0 0 0 0 58 59 1 1 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 2 0 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 8 11 1 0 0 0 0 56 58 1 0 0 0 0 M END > C72H116O4 > 1045.71 > 547-17-1 > HELENIEN $$$$ -- StrEd -- 29 31 0 0 0 0 0 0 0 0999 V2000 1.3096 -0.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3096 0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3928 -0.5557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 -0.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3661 1.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1947 0.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0907 -1.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0555 -0.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0437 1.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0555 0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1954 0.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8831 -1.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7622 -2.2547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9570 2.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 1.2507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1886 -2.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5614 -0.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4606 1.1803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4808 2.9028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7373 2.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1724 -2.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5418 -1.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4377 1.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8440 -2.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9582 0.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8212 -2.3789 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9219 0.5390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4780 -0.3845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 1 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 5 7 2 0 0 0 0 9 11 1 0 0 0 0 23 25 2 0 0 0 0 M END > C21H18ClNO6 > 415.83 > 53164-05-9 > ACEMETACIN $$$$ -- StrEd -- 29 28 0 0 1 0 0 0 0 0999 V2000 1.8747 0.0611 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9948 0.5496 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7403 0.5388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8603 -0.9301 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1329 0.0611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0056 1.5552 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6060 0.0431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7296 -1.4365 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9876 -1.4293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7039 0.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8819 2.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1436 2.0581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5951 -0.9445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4895 0.5317 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7080 -2.4386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5803 0.0755 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6968 1.5696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4679 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4787 1.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6701 -0.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4531 0.5029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6579 -1.1025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1499 -0.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6794 1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0710 -2.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0694 -2.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4895 -3.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4778 -2.8876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0684 3.0133 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 6 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 1 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 6 0 0 0 7 13 1 0 0 0 0 7 14 1 6 0 0 0 8 15 1 1 0 0 0 16 10 1 6 0 0 0 10 17 2 0 0 0 0 13 18 1 6 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 1 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 8 13 1 0 0 0 0 22 23 1 0 0 0 0 M END > C18H37ClN2O7S > 461.02 > 7179-49-9 > LINCOMYCIN HYDROCHLORIDE $$$$ -- StrEd -- 59 63 0 0 1 0 0 0 0 0999 V2000 -0.9809 -1.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1040 -0.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8459 -0.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1856 -2.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1040 0.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7805 -1.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5539 -1.6284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8459 0.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3020 -2.6353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5406 -3.1780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7805 0.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9809 0.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 -0.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7805 -2.4425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6833 0.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5131 -2.6472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 0.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7805 1.5132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9809 1.5132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5131 -1.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4006 0.4477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1701 -1.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4006 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1701 -0.2326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2775 1.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6184 2.0992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4898 0.2316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0232 0.3297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2775 2.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1034 1.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4898 1.2499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7071 -0.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8058 -0.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4006 3.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9521 1.9221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3272 1.7688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5474 2.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9521 2.9680 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6705 3.4441 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0752 3.4441 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7190 3.4360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2140 2.9404 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6705 4.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0752 4.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2140 1.9378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1465 2.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1451 3.1842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9620 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9583 0.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3101 -3.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5072 -1.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5096 -2.4501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3751 -2.9466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3727 -3.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2329 -4.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0984 -3.9430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0979 -2.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2325 -2.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9620 -4.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 24 28 1 6 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 6 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 31 35 1 0 0 0 0 31 36 1 1 0 0 0 34 37 2 0 0 0 0 35 38 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 6 0 0 0 39 42 1 0 0 0 0 39 43 1 1 0 0 0 40 44 1 6 0 0 0 42 45 1 6 0 0 0 7 9 1 0 0 0 0 8 12 2 0 0 0 0 13 17 2 0 0 0 0 40 42 1 0 0 0 0 36 46 1 0 0 0 0 1 2 1 0 0 0 0 46 47 2 0 0 0 0 1 3 2 0 0 0 0 46 48 1 0 0 0 0 1 4 1 0 0 0 0 35 49 1 1 0 0 0 2 5 1 0 0 0 0 9 50 1 6 0 0 0 13 51 1 0 0 0 0 2 6 2 0 0 0 0 51 52 2 0 0 0 0 3 7 1 0 0 0 0 53 52 1 0 0 0 0 53 54 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 53 58 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 6 13 1 0 0 0 0 56 59 1 0 0 0 0 M END > C43H58N4O12 > 822.95 > 13292-46-1 > RIFAMPICIN $$$$ -- StrEd -- 22 25 0 0 0 0 0 0 0 0999 V2000 -0.3268 0.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5241 -0.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1805 -0.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3268 1.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3885 0.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5241 -1.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1805 -1.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0449 0.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5349 1.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1805 1.7707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3885 1.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3178 -0.0229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3268 -1.7059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0449 -1.7059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8986 -0.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5349 2.7567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3285 1.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8986 0.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8986 -1.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5857 -2.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4717 -2.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6473 2.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 17 22 1 0 0 0 0 7 13 1 0 0 0 0 9 11 1 0 0 0 0 15 19 1 0 0 0 0 17 18 2 0 0 0 0 M END > C19H18O3 > 294.35 > 568-72-9 > TANSHINONE IIA $$$$ -- StrEd -- 37 40 0 0 1 0 0 0 0 0999 V2000 -0.1118 -0.4131 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1118 0.5981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9899 -0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8348 -0.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1118 -1.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8348 0.9339 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9899 1.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1118 1.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8418 -0.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9899 -1.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4416 0.1034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0931 1.8892 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8418 0.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7197 -0.9036 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8418 -2.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4355 0.0903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0741 2.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4173 2.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7197 -1.9235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6018 -0.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7197 0.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7454 1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7445 3.5028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5896 2.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6018 -2.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4927 -0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7180 1.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4927 -1.9235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2661 -3.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9505 -3.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4022 0.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9891 2.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3575 -2.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1182 -0.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3575 1.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6412 0.1034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7197 -2.9047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 6 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 1 0 0 0 3 9 2 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 6 0 0 0 12 17 1 0 0 0 0 12 18 1 6 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 1 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 24 2 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 22 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 31 27 1 0 0 0 0 27 32 2 0 0 0 0 28 33 1 1 0 0 0 31 34 1 0 0 0 0 31 35 1 0 0 0 0 6 11 1 0 0 0 0 9 13 1 0 0 0 0 15 19 1 0 0 0 0 26 28 1 0 0 0 0 6 36 1 6 0 0 0 19 37 1 6 0 0 0 M END > C31H50O4 > 486.74 > TUMULOSIC ACID $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0999 V2000 -0.3181 0.0780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 0.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4715 0.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3230 -0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8305 1.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1671 1.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4220 0.3354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5408 -1.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4220 2.4294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4096 -0.9344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5383 -2.4294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 5 6 1 0 0 0 0 M END > C6H10N2O3 > 158.157 > 62613-82-5 > OXIRACETAM $$$$ -- StrEd -- 24 28 0 0 1 0 0 0 0 0999 V2000 1.6363 -0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7681 0.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6363 -1.2508 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5014 0.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0970 -0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7710 1.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7681 -1.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5014 -1.7505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5014 1.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0970 -1.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9623 0.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6363 1.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0970 1.7504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -1.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5014 -2.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9623 -1.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8276 -0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6363 2.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8276 -1.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7813 0.0599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7813 -1.5591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3667 -0.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4078 -2.2245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 2 0 0 0 0 6 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 7 11 1 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 18 20 2 0 0 0 0 22 23 1 0 0 0 0 3 24 1 6 0 0 0 M END > C19H19NO3 > 309.365 > 2-METHYLDOMESTICINE $$$$ -- StrEd -- 27 29 0 0 0 0 0 0 0 0999 V2000 -0.8961 1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8961 0.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0261 1.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7662 1.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0261 -0.2819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7662 -0.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8439 1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0261 2.7180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6222 1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7523 2.7180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8439 0.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6222 0.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 1.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4784 1.7400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7140 -0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4784 -0.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5700 1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4784 2.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5562 0.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7279 -1.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3484 0.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4679 -0.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5839 -1.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4783 -1.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3344 0.2262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3484 -1.7123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3484 -2.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 23 24 1 0 0 0 0 M END > C19H18O8 > 374.35 > 479-91-4 > CASTICIN $$$$ -- StrEd -- 26 30 0 0 1 0 0 0 0 0999 V2000 0.8605 0.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7294 -0.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8605 1.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7294 -1.2936 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5955 0.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 0.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7294 1.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1073 1.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8605 -1.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5955 -1.8022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5955 1.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4643 -0.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 -1.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7486 -0.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4957 2.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5169 2.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4643 -1.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5955 -2.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7486 -1.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6037 0.2213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6093 -1.7913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6037 1.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4643 -1.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7294 -2.2010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 15 21 2 0 0 0 0 16 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 7 11 1 0 0 0 0 9 13 2 0 0 0 0 14 19 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 5 26 1 6 0 0 0 M END > C20H21NO4 > 339.39 > 28832-07-7 > L-DICENTRINE $$$$ -- StrEd -- 54 59 0 0 0 0 0 0 0 0999 V2000 -0.0203 0.4725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9653 0.7967 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0203 -0.5333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9859 0.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3232 1.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5326 -0.0203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9859 -0.8304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9653 -0.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5527 -0.0203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6818 2.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2888 1.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3436 -1.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0060 3.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6328 2.8154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3089 -1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7156 -2.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9847 3.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3780 4.2195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6118 2.9096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6465 -2.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0194 -3.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2888 4.5774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6077 4.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1790 2.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9850 -3.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6321 -2.9503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3983 -4.2398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2742 4.7664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3089 -4.5975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2195 -2.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5670 -4.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9697 4.0101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 5.7317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2879 -4.7867 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9757 4.2195 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5771 5.9410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9503 6.4879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9697 -4.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6118 -5.7317 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2592 5.1783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6171 3.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8812 6.8863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9757 -4.2398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5774 -5.9410 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9503 -6.4879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2245 5.3874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6025 3.6862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2726 -5.2051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6171 -3.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8812 -6.8863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2382 -5.4075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6025 -3.7065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0203 1.4718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0203 -1.5326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 1 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 7 12 1 6 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 28 22 1 6 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 28 33 1 0 0 0 0 34 29 1 1 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 33 37 1 1 0 0 0 34 38 1 0 0 0 0 34 39 1 0 0 0 0 35 40 1 0 0 0 0 35 41 1 6 0 0 0 36 42 1 6 0 0 0 38 43 1 0 0 0 0 39 44 1 0 0 0 0 39 45 1 6 0 0 0 40 46 1 1 0 0 0 41 47 1 0 0 0 0 43 48 1 0 0 0 0 43 49 1 1 0 0 0 44 50 1 1 0 0 0 48 51 1 6 0 0 0 49 52 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 14 17 1 0 0 0 0 21 25 2 0 0 0 0 36 40 1 0 0 0 0 44 48 1 0 0 0 0 1 53 1 6 0 0 0 3 54 1 1 0 0 0 M END > C34H46O18 > 742.73 > 39432-56-9 > ELEUTHEROSIDE E $$$$ -- StrEd -- 31 34 0 0 1 0 0 0 0 0999 V2000 0.4394 -0.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4394 0.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2908 -0.9421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4121 -0.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2908 1.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4121 1.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1561 -0.4394 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2772 -0.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1561 0.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2908 2.0745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2772 0.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4121 2.0745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0166 -0.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1289 -0.9511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8817 -0.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0166 -1.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9805 -0.4484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7422 -0.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8681 -2.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9805 0.5843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8771 -0.9286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7422 -1.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8364 1.0781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7197 -0.4031 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8771 -1.9159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6075 -2.4232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7197 0.5843 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8139 2.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6075 -0.8969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 1.1096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7559 2.4323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 1 0 0 0 8 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 17 14 1 1 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 6 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 1 0 0 0 24 29 1 1 0 0 0 27 30 1 6 0 0 0 28 31 1 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 19 22 2 0 0 0 0 24 27 1 0 0 0 0 M END > C21H22O10 > 434.4 > 529-55-5 > NARINGENIN-7-O-GLUCOSIDE $$$$ -- StrEd -- 23 24 0 0 1 0 0 0 0 0999 V2000 -0.8670 1.2186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8670 0.2067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0026 1.7072 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7206 1.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2374 2.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0026 -0.2765 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7206 -0.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8724 1.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5234 2.4508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5261 2.6467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5796 1.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8724 0.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0026 -1.2724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5796 0.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2736 -1.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2777 -1.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7179 1.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4334 2.4426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8482 -1.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5796 1.2186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 -1.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8401 -2.6467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8670 -0.8670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 6 0 0 0 4 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 1 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 2 0 0 0 0 13 19 1 0 0 0 0 17 20 2 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 8 12 2 0 0 0 0 11 14 1 0 0 0 0 2 23 1 6 0 0 0 M END > C17H24O5 > 308.375 > CINNAMODIAL $$$$ -- StrEd -- 58 60 0 0 1 0 0 0 0 0999 V2000 0.4480 -0.6774 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4480 0.3229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3338 -1.1412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3543 -1.2401 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2401 0.7397 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3387 0.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3857 -2.1727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1724 -0.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3543 -2.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2350 0.3229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2401 1.7870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2350 -2.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5313 -2.6363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1724 0.3229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9329 -1.3704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0739 0.8700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4169 2.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3027 1.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9121 2.5112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2350 -3.6680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5313 -3.6680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1257 0.7397 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9597 0.3855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0739 1.8652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4480 3.2353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4641 -4.1367 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7977 -4.3765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3135 -3.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2396 -4.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1257 1.7558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9906 0.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8246 0.8544 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9597 -0.6097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8450 2.3965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4011 3.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2713 3.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4797 -5.1319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4591 -5.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1724 2.1881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2041 1.9485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8343 2.4123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8450 0.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8246 1.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6320 0.2917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8450 3.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1724 3.2509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4011 4.7618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3231 1.6567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6476 -0.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5646 0.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1101 3.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3025 5.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1725 4.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0427 5.1631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8606 4.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7620 5.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6476 4.6682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5646 5.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 6 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 7 3 1 1 0 0 0 4 8 1 0 0 0 0 4 9 1 1 0 0 0 5 10 1 6 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 16 10 1 6 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 1 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 1 0 0 0 20 28 1 0 0 0 0 21 29 1 6 0 0 0 22 30 1 0 0 0 0 22 31 1 6 0 0 0 23 32 1 0 0 0 0 23 33 1 1 0 0 0 24 34 1 0 0 0 0 25 35 1 0 0 0 0 25 36 1 6 0 0 0 26 37 1 1 0 0 0 27 38 1 0 0 0 0 30 39 1 0 0 0 0 30 40 1 0 0 0 0 30 41 1 1 0 0 0 31 42 1 0 0 0 0 32 43 1 0 0 0 0 32 44 1 6 0 0 0 34 45 1 6 0 0 0 35 46 1 0 0 0 0 35 47 2 0 0 0 0 39 48 1 1 0 0 0 44 49 1 0 0 0 0 44 50 1 0 0 0 0 46 51 1 1 0 0 0 47 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 21 26 1 0 0 0 0 34 43 1 0 0 0 0 39 46 1 0 0 0 0 M END > C41H76N2O15 > 837.06 > 80214-83-1 > ROXITHROMYCIN $$$$ -- StrEd -- 33 34 0 0 1 0 0 0 0 0999 V2000 0.5194 -0.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0682 -0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4706 -0.6512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2103 -1.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 -0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5194 0.6579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4706 0.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3365 -1.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8794 -2.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5685 -1.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5685 0.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3365 0.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 -0.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5703 -3.6057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8576 -2.4465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5684 -1.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5684 0.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 0.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0687 -1.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2397 -4.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4075 -3.8134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0684 -0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0687 -0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4328 2.8489 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4331 3.3489 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2990 3.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4328 1.8490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4331 4.3488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1650 2.8489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 4.3488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1653 3.3489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 1.8490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 1 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 14 9 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 16 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 6 0 0 0 25 28 1 0 0 0 0 25 29 1 6 0 0 0 26 30 1 0 0 0 0 26 31 2 0 0 0 0 28 32 1 0 0 0 0 28 33 2 0 0 0 0 6 7 2 0 0 0 0 13 18 1 0 0 0 0 17 22 2 0 0 0 0 M END > C23H27N3O7 > 457.48 > 99294-93-6 > ZOLPIDEM TARTRATE $$$$ -- StrEd -- 32 37 0 0 1 0 0 0 0 0999 V2000 1.3882 -1.3977 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3882 -0.3833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3341 -1.6991 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5071 -1.9013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5294 -2.2979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3455 -0.0514 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5071 0.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3882 0.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9405 -0.8753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3738 -1.3977 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5071 -2.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6391 0.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3738 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2549 -1.9013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3738 -3.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6040 1.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9565 1.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2549 -2.9309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1397 -1.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2549 -0.8867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8902 2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2196 2.6221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 -3.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0283 -1.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1884 2.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0283 -2.9309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4362 3.8234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8902 -3.4268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2341 -2.1072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5071 -1.0355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3738 -2.2864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2549 -3.8234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 1 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 1 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 21 25 1 0 0 0 0 23 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 1 0 0 0 3 5 1 0 0 0 0 6 9 1 1 0 0 0 10 13 1 0 0 0 0 15 18 1 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 3 29 1 6 0 0 0 4 30 1 1 0 0 0 10 31 1 6 0 0 0 18 32 1 1 0 0 0 M END > C24H32O4 > 384.52 > 465-39-4 > RESIBUFOGENIN $$$$ -- StrEd -- 17 15 0 0 0 0 0 0 0 0999 V2000 -1.4443 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4443 -0.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4927 -1.8626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3148 -2.0560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3148 -0.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4927 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0745 -1.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1932 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1932 -0.5529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3017 0.9399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3633 0.9660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3044 0.9790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3633 -0.0040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3804 0.9660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3790 2.0744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0941 -2.0744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1932 -2.0744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 2 0 0 0 0 6 7 2 0 0 0 0 8 9 2 0 0 0 0 M END > C5H11N5O6S > 269.238 > ADENINE SULPHATE DIHYDRATE $$$$ -- StrEd -- 24 27 0 0 0 0 0 0 0 0999 V2000 0.6124 -0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2555 -0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4772 -0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 -1.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1204 -0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2555 0.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4772 0.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4298 -0.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2555 -2.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1204 -1.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9853 -0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1204 0.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 1.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4298 1.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5831 1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0165 0.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2555 -2.9999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9853 -2.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8502 -0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7384 2.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8502 -1.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7181 2.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0669 2.9999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7181 -2.0018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 10 5 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 14 20 1 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 7 13 1 0 0 0 0 9 10 1 0 0 0 0 14 16 1 0 0 0 0 19 21 1 0 0 0 0 M END > C21H34O3 > 334.5 > 3ALPHA,6ALPHA-DIHYDROXYPREGNAN-20-ONE $$$$ -- StrEd -- 23 25 0 0 0 0 0 0 0 0999 V2000 -1.3022 0.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 1.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4394 -0.2618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1524 -0.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4394 1.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1524 1.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4236 0.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0153 0.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4236 1.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4394 2.7456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0153 1.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1524 2.7456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2894 -0.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8972 -0.2618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3054 1.7495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1524 0.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2894 -1.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0184 -0.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1524 -1.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0184 -1.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8813 0.2205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1524 -2.7456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8972 -1.7591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 19 20 2 0 0 0 0 M END > C15H14O8 > 322.27 > LEUCODELPHINIDIN $$$$ -- StrEd -- 27 27 0 0 1 0 0 0 0 0999 V2000 -2.2839 -1.5327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2839 -0.4813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2495 -1.8393 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4162 -2.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2372 -0.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4162 0.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8534 -0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5469 -2.8049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 -1.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5469 0.7787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 -0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3341 -2.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3341 0.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2139 -1.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1801 -0.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0814 -2.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6836 -0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7535 -0.8123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0601 0.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9613 -1.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0601 1.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8411 -2.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9306 1.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8534 -3.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9306 2.5168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8012 1.0238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0723 3.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 3 8 1 6 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 25 27 1 0 0 0 0 5 7 1 0 0 0 0 M END > C22H38O5 > 382.54 > 103601-27-0 > MISOPROSTOL $$$$ -- StrEd -- 21 24 0 0 1 0 0 0 0 0999 V2000 -0.0731 0.0126 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9871 -0.5591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3677 1.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7832 -0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7704 -0.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0930 -1.4481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6044 0.9267 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2718 0.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 0.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9539 -0.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3168 -1.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7102 0.7782 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5360 -0.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1731 -1.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4933 1.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1731 0.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6593 1.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1133 -0.9267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3098 -1.0149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1332 1.3498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0731 1.4001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 8 4 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 11 14 1 0 0 0 0 16 17 1 0 0 0 0 1 18 1 1 0 0 0 2 19 1 1 0 0 0 7 20 1 6 0 0 0 12 21 1 6 0 0 0 M END > C15H24N2 > 232.369 > 56293-29-9 > ALOPERINE $$$$ -- StrEd -- 37 39 0 0 1 0 0 0 0 0999 V2000 0.6788 0.1076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6788 1.1106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5746 -0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3084 0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3084 1.1267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5746 1.6309 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4436 0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5746 -1.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0166 -0.5363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0327 1.7651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4436 1.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3287 -0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7055 -1.8561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4168 -1.9794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9661 1.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1816 0.1076 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6903 2.1406 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1539 0.4937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0400 -0.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6774 2.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2772 3.1168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9897 -0.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1312 -1.3786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2674 2.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0692 1.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6602 -0.7725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1237 -1.6146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2438 2.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0722 1.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6730 1.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6602 1.7114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8545 -3.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9855 -2.6339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7235 -2.6339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1164 -3.1168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5925 -3.1168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6788 2.0601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 1 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 1 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 24 28 2 0 0 0 0 25 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 4 5 1 0 0 0 0 7 11 1 0 0 0 0 26 27 1 0 0 0 0 29 30 2 0 0 0 0 2 37 1 6 0 0 0 M END > C21H26N6O7S2 > 538.61 > 64217-62-5 > CEFATRIZINE PROPYLENE GLYCOL $$$$ -- StrEd -- 21 21 0 0 1 0 0 0 0 0999 V2000 0.9021 0.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0436 0.9300 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7676 0.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9021 -0.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8323 0.4276 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0436 1.9212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6541 0.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7782 -1.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7084 0.9300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8323 -0.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6541 -0.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5844 0.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6805 -1.0626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5197 -1.1184 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4569 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5844 -0.5706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -1.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0815 -0.2669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9927 -1.9212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4569 1.9212 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3327 0.4276 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 1 0 0 0 5 10 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 14 11 1 0 0 0 0 15 12 1 0 0 0 0 12 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 8 11 1 0 0 0 0 M END > C12H15Cl2NO5S > 356.23 > 15318-45-3 > THIAMPHENICOL $$$$ -- StrEd -- 15 12 0 0 0 0 0 0 0 0999 V2000 0.0036 0.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6872 0.7041 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.7210 -0.7065 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6872 -0.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7210 0.7041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0036 1.4238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4094 0.0132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4094 1.4238 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0036 -1.4238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4094 0.0132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4094 -1.4238 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.6261 -0.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3482 -1.1735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3651 1.1880 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2.3651 -1.1903 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 2 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > C3H9NNa2O7P2 > 279.034 > 106437-12-1 > PAMIDRONATE DISODIUM $$$$ -- StrEd -- 19 20 0 0 0 0 0 0 0 0999 V2000 -0.4406 0.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 -0.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3047 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4308 1.0147 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3047 -0.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4457 -1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3047 2.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1813 0.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3123 0.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4308 2.0220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2974 -2.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4457 -2.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1961 2.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0676 0.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1862 1.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -2.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0750 1.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1862 1.8220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 0.5357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 11 16 2 0 0 0 0 13 17 2 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 M END > C15H15NO2S > 273.356 > 68693-11-8 > MODAFINIL $$$$ -- StrEd -- 25 26 0 0 0 0 0 0 0 0999 V2000 0.4247 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2490 -0.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4514 1.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3008 1.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0241 -1.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7016 -0.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4514 2.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3275 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3008 2.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1771 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 -2.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9747 -0.6658 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8773 -1.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4247 2.6584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3275 2.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2036 1.1407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3275 -0.3768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1771 2.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0532 1.1407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1771 -0.0732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1024 -2.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6233 -2.6584 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9787 0.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9293 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9293 0.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 2 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 2 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 16 23 1 0 0 0 0 19 24 1 0 0 0 0 23 25 1 0 0 0 0 9 14 1 0 0 0 0 13 21 2 0 0 0 0 M END > C18H19Cl2NO4 > 384.26 > 72509-76-3 > FELODIPINE $$$$ -- StrEd -- 23 24 0 0 1 0 0 0 0 0999 V2000 1.5270 -0.5475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5270 0.4525 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5759 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5270 -0.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5270 0.4525 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5759 0.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0119 -0.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2670 -1.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2341 -1.2546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5270 0.4525 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0119 -0.0475 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7113 -2.0156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9360 -2.5507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7859 -0.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5118 0.6260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5119 0.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5118 0.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0118 1.6846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0118 1.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5118 2.5507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6833 1.4403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5270 1.4525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4398 1.4486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 2 21 1 1 0 0 0 5 22 1 6 0 0 0 10 23 1 1 0 0 0 M END > C12H17N3O4S > 299.351 > 64221-86-9 > IMIPENEM $$$$ -- StrEd -- 20 21 0 0 0 0 0 0 0 0999 V2000 -1.4057 0.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4057 -0.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4685 0.8138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2812 1.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2812 -0.9987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4849 -0.8106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0924 0.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0957 1.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1568 0.5286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2812 2.0169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1568 -0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2651 -2.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8739 1.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0224 1.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0224 -1.0182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5030 1.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4562 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0659 0.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0224 0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6897 -0.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 1 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 11 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 6 7 2 0 0 0 0 9 11 1 0 0 0 0 M END > C13H18N4O3 > 278.311 > 10226-54-7 > LOMIFYLLINE $$$$ -- StrEd -- 34 40 0 0 1 0 0 0 0 0999 V2000 2.0033 1.1914 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0712 0.8540 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5666 0.3567 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9773 1.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6659 2.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0712 -0.1233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2120 1.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0817 1.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0275 -0.4155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8344 -0.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 2.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5147 2.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2120 -0.6277 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6818 0.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2814 2.4851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6818 -0.1442 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2120 -1.6468 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5825 -0.6209 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6923 -2.1614 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0626 -2.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5825 -1.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4659 -0.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5825 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4836 -2.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3738 -0.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3738 -1.6017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2814 -2.0643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4222 0.7948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0817 -0.9896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8886 -1.3163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2120 0.4541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6818 -1.3826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1546 -1.8103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3949 -2.7669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 1 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 11 15 2 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 1 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 14 16 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 25 26 1 0 0 0 0 3 28 1 6 0 0 0 6 29 1 6 0 0 0 9 30 1 6 0 0 0 13 31 1 1 0 0 0 16 32 1 6 0 0 0 17 33 1 6 0 0 0 19 34 1 6 0 0 0 M END > C24H30O3 > 366.5 > 67392-87-4 > DROSPIRENONE $$$$ -- StrEd -- 33 34 0 0 1 0 0 0 0 0999 V2000 1.4538 0.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2691 -0.2445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5978 -0.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 1.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2691 -1.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1477 0.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5978 -1.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5978 1.7120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3597 1.6893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 -1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0264 -0.1947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1477 1.2319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2400 -1.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3306 1.1957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6115 2.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 -2.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2309 -2.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2637 1.6893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6568 -3.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1106 1.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2637 2.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9619 1.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1195 3.2383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4439 3.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8270 1.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9847 2.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8270 0.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6832 1.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8497 3.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6832 -0.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5707 1.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5707 0.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5707 0.5842 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 1 0 0 0 10 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 1 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 2 0 0 0 0 30 32 2 0 0 0 0 7 10 1 0 0 0 0 17 19 2 0 0 0 0 31 32 1 0 0 0 0 M END > C25H31ClN2O5 > 474.98 > 82586-55-8 > QUINAPRIL HYDROCHLORIDE $$$$ -- StrEd -- 22 22 0 0 0 0 0 0 0 0999 V2000 -0.8520 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7022 0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0261 1.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8520 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5525 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 0.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7022 -1.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5525 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4305 1.0116 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7301 1.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7022 -2.0215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4305 -1.0359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4062 2.0215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3085 0.4806 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5803 0.5085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7301 1.9972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 -1.4870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5803 -0.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4582 1.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7301 -0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3085 0.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 16 10 1 0 0 0 0 10 17 2 0 0 0 0 11 18 3 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 7 8 1 0 0 0 0 M END > C14H15N3O5 > 305.29 > 130929-57-6 > ENTACAPONE $$$$ -- StrEd -- 35 37 0 0 1 0 0 0 0 0999 V2000 -2.7395 -1.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7311 -1.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2379 -2.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2356 -0.7086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2161 -0.7008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2338 -2.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7395 -3.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2386 -2.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2386 -0.7059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3472 -1.2155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7033 0.1680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0184 -0.2856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7338 -3.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7421 -1.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5328 -0.7217 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7381 -1.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5421 0.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3939 -1.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4067 0.7816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3233 0.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2724 -0.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4044 1.7823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2670 0.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1370 -1.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2666 2.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5317 2.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1351 0.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0109 -0.7708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1370 1.7870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5444 3.3062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3302 1.8001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8724 -1.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0070 2.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7381 -0.7913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8577 -2.2873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 2 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 2 0 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 15 10 1 6 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 19 17 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 1 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 31 2 0 0 0 0 28 32 1 0 0 0 0 29 33 1 6 0 0 0 32 34 1 0 0 0 0 32 35 2 0 0 0 0 7 13 2 0 0 0 0 9 14 1 0 0 0 0 27 29 1 0 0 0 0 M END > C23H36N6O5S > 508.64 > 74863-84-6 > ARGATROBAN $$$$ -- StrEd -- 17 17 0 0 0 0 0 0 0 0999 V2000 -1.2403 -0.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2440 -0.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8176 -1.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8176 -0.0716 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2465 -1.7398 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2337 -0.0230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7655 -1.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7655 -0.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2428 -1.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7461 -0.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7691 -2.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2556 -0.0230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7655 -0.8993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7564 0.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2556 1.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7564 2.6032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2337 1.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 9 5 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 7 8 2 0 0 0 0 M END > C10H11NO4S2 > 273.334 > 72324-18-6 > STEPRONIN $$$$ -- StrEd -- 33 36 0 0 0 0 0 0 0 0999 V2000 -1.7128 -1.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2222 -0.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1993 -2.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7281 -1.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7393 0.4715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2106 -0.4030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7014 -2.9616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1953 -2.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2224 -2.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2449 1.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7237 0.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7128 -2.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8835 -2.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7736 -2.0796 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2372 1.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9104 2.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7123 0.4372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7388 -2.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7659 -2.0757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7889 -3.0680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7661 -1.0873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6743 2.3685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7847 3.0680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9600 2.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2639 -2.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2526 -1.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7351 2.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3136 1.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2486 -2.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2449 -1.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2946 2.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7465 -2.0757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7388 -2.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 13 18 1 0 0 0 0 19 14 1 0 0 0 0 14 20 2 0 0 0 0 14 21 2 0 0 0 0 22 15 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 22 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 9 12 1 0 0 0 0 11 15 1 0 0 0 0 22 23 1 0 0 0 0 30 32 1 0 0 0 0 M END > C22H30N6O4S > 474.58 > 139755-83-2 > SILDENAFIL $$$$ -- StrEd -- 45 46 0 0 1 0 0 0 0 0999 V2000 -1.7280 0.6075 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8371 1.1341 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5781 1.1001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7280 -0.6275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8371 2.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0067 0.6615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5781 2.1059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9898 0.3577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6121 -1.1069 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7280 2.5851 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8842 1.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7525 2.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4490 -0.6615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6121 -2.1665 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7280 3.5906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7211 0.6615 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8842 2.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9809 2.0182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2791 -1.1069 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4690 -2.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7615 -2.6051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5781 1.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7211 -0.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8312 2.5174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9809 1.0664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2791 -2.1665 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2712 -0.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4690 -3.5906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4624 0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6819 2.0182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8312 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4477 0.3577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1497 -2.6051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1081 -1.1069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3197 1.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6819 1.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5525 2.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4029 2.0722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4648 0.5940 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4029 0.5940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4648 -0.3712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4996 0.5940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4648 1.6673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9922 0.1149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5984 3.0103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 3 8 1 1 0 0 0 9 4 1 6 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 1 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 18 12 1 6 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 6 0 0 0 16 22 1 0 0 0 0 16 23 1 6 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 1 0 0 0 20 28 1 1 0 0 0 22 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 25 32 1 6 0 0 0 26 33 1 6 0 0 0 27 34 1 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 30 37 1 1 0 0 0 37 38 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 2 0 0 0 0 39 43 2 0 0 0 0 7 10 1 0 0 0 0 20 26 1 0 0 0 0 31 36 1 0 0 0 0 1 44 1 1 0 0 0 7 45 1 1 0 0 0 M END > C22H46N6O14S > 650.71 > 104931-87-5 > ARBEKACIN SULPHATE $$$$ -- StrEd -- 18 19 0 0 1 0 0 0 0 0999 V2000 0.9201 -0.5727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7791 -0.0249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0083 -0.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1592 -1.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5158 0.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5741 -0.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7701 -0.7284 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0083 0.5449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1849 -1.6235 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 0.2641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2933 1.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5067 0.0501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2843 -1.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4574 -0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3518 -1.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4025 0.1252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2759 0.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 -1.3176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 6 0 0 0 2 6 1 0 0 0 0 7 3 1 6 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 6 9 1 0 0 0 0 14 15 1 0 0 0 0 2 17 1 1 0 0 0 7 18 1 1 0 0 0 M END > C9H12N2O4S > 244.271 > 121808-62-6 > PIDOTIMOD $$$$ -- StrEd -- 26 29 0 0 1 0 0 0 0 0999 V2000 0.1468 -0.7353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9911 -0.2969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6940 -0.2969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1468 -1.7377 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9911 0.6629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1383 -0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5383 -0.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6940 0.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6940 -2.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9911 -2.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0064 0.8640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1468 1.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9911 1.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6926 0.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5383 -1.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3857 -0.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0848 1.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8350 2.1006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3857 -2.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2300 -0.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0907 2.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2300 -1.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0907 -2.2325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1468 0.2241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6940 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9837 -1.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 6 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 1 0 0 0 6 14 1 0 0 0 0 7 15 2 0 0 0 0 7 16 1 0 0 0 0 11 17 1 6 0 0 0 11 18 1 1 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 3 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 11 14 1 0 0 0 0 20 22 1 0 0 0 0 1 24 1 1 0 0 0 3 25 1 6 0 0 0 2 26 1 6 0 0 0 M END > C21H28O2 > 312.452 > 5630-53-5 > TIBOLONE $$$$ -- StrEd -- 21 24 0 0 1 0 0 0 0 0999 V2000 1.1610 0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2947 0.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0277 0.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9530 1.9360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4491 1.1264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2947 -0.5394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8943 0.9572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0277 -0.5394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0419 2.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4276 0.9184 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1610 -1.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7606 0.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1713 1.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8348 0.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 -2.0404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2610 -0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7613 0.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0380 1.0876 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8297 0.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9520 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7613 0.9064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 2 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 10 5 1 1 0 0 0 6 11 2 0 0 0 0 12 7 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 18 20 1 1 0 0 0 20 21 1 0 0 0 0 5 9 1 0 0 0 0 8 11 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 M END > C14H18N6O > 286.337 > 136470-78-5 > ABACAVIR $$$$ -- StrEd -- 43 47 0 0 1 0 0 0 0 0999 V2000 4.1071 1.9981 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 3.8282 -0.2739 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8311 -0.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3955 0.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 1.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7731 0.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8338 -0.1870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7986 -1.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2952 0.5774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2952 -0.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6069 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3567 0.2952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4342 1.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3567 -0.6697 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6069 -2.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4787 0.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3304 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5562 2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5050 -1.1824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3467 0.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9821 3.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5484 2.3505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3467 -0.6697 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5050 -2.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1679 -1.1824 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3467 -2.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1679 -2.1468 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0196 -0.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2243 -0.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0196 -2.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8713 -1.1824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8713 -2.1468 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6926 -0.6697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6717 -2.8490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6926 0.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5442 -1.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5138 0.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3955 -0.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3955 0.2952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3633 -1.7472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4958 -0.2054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3267 -1.6683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1571 -3.3149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 2 1 0 0 0 0 2 3 1 0 0 0 0 7 2 1 1 0 0 0 2 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 1 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 1 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 1 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 1 0 0 0 32 34 1 6 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 12 14 1 0 0 0 0 20 23 1 0 0 0 0 26 27 1 0 0 0 0 31 32 1 0 0 0 0 38 39 1 0 0 0 0 14 40 1 6 0 0 0 19 41 1 1 0 0 0 23 42 1 6 0 0 0 27 43 1 6 0 0 0 M END > C32H53BrN2O4 > 609.69 > 119302-91-9 > ROCURONIUM BROMIDE $$$$ -- StrEd -- 25 27 0 0 1 0 0 0 0 0999 V2000 -0.4217 0.0179 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5783 0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6805 -0.9482 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3347 1.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4065 0.1915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0784 0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0784 -0.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6465 -1.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0265 -1.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1537 1.5876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0782 0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5783 1.7499 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0782 -0.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 -2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3536 -0.4999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0993 1.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1712 2.5874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5783 0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8711 -2.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1981 -2.8800 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3196 -0.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7011 2.0607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1274 2.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5784 0.0179 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5784 -1.7245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 10 4 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 22 2 0 0 0 0 17 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 2 0 0 0 0 13 18 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 M END > C16H14F3N5O > 349.32 > 137234-62-9 > VORICONAZOLE $$$$ -- StrEd -- 48 52 0 0 1 0 0 0 0 0999 V2000 0.8679 -0.7880 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7331 -0.3032 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0028 -0.2922 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8679 -1.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5347 -1.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7331 0.7329 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4470 -0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3558 -0.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 -0.7880 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0028 0.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0028 -2.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5819 1.2124 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8679 1.2124 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4470 0.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 -1.7800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7166 -0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1324 0.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5819 2.2043 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8679 2.2043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7166 -2.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5652 -0.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4470 2.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7331 2.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2677 3.2568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5652 -1.7800 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3034 -3.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0416 -3.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3122 2.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4305 -2.2759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1499 2.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2846 -1.7800 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0151 2.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2846 -0.7715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1610 -2.2759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8802 2.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0151 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1610 -0.2755 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0259 -1.7800 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1610 -3.2568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0259 -0.7715 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1610 0.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8802 -2.2759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8802 -0.2755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0148 1.1959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5097 0.5732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4191 1.6091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4746 1.4658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4932 -2.5901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 6 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 1 0 0 0 12 18 1 0 0 0 0 13 19 1 1 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 6 0 0 0 18 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 22 28 1 0 0 0 0 25 29 1 1 0 0 0 28 30 1 0 0 0 0 31 29 1 1 0 0 0 30 32 2 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 34 39 1 6 0 0 0 37 40 1 0 0 0 0 37 41 1 1 0 0 0 38 42 1 1 0 0 0 40 43 1 6 0 0 0 41 44 1 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 21 25 1 0 0 0 0 38 40 1 0 0 0 0 3 45 1 6 0 0 0 6 46 1 1 0 0 0 12 47 1 6 0 0 0 15 48 1 6 0 0 0 M END > C36H62O8 > 622.88 > 78214-33-2 > GINSENOSIDE RH2 $$$$ -- StrEd -- 7 6 0 0 0 0 0 0 0 0999 V2000 0.0084 -0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8728 0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0084 -1.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7202 -0.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8728 1.5047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8559 -1.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7202 -1.0064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > C4H7NO2 > 101.105 > 38090-53-8 > TRANS-4-AMINOCROTONIC ACID $$$$ -- StrEd -- 26 29 0 0 1 0 0 0 0 0999 V2000 1.3560 -0.4880 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4689 -0.9809 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3560 0.5136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3067 -0.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3768 -0.4880 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4689 -2.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3194 0.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4689 1.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3560 1.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9172 0.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2766 -0.9809 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3768 0.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3768 -2.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6056 1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9060 0.0334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2766 -2.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1604 -0.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2766 0.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8902 2.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1604 -2.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0444 -0.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0444 -2.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9060 -2.5070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3560 -1.4387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4689 -0.1351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3768 -1.3718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 1 0 0 0 14 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 13 16 1 0 0 0 0 21 22 1 0 0 0 0 1 24 1 6 0 0 0 2 25 1 1 0 0 0 5 26 1 6 0 0 0 M END > C21H28O2 > 312.452 > 39025-24-6 > GUGGULSTERONE E $$$$ -- StrEd -- 20 22 0 0 1 0 0 0 0 0999 V2000 -0.1726 0.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6977 0.6607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1726 2.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0429 0.4352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0077 -0.2695 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3037 1.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6871 2.3590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0217 2.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9414 0.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -1.0307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9767 -0.5866 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9484 2.0067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0183 3.5218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7871 0.4528 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0007 -1.8163 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9696 -1.5944 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7871 -0.0018 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6307 -2.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7519 -2.2216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2403 -3.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 2 1 1 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 1 0 0 0 15 18 1 1 0 0 0 16 19 1 6 0 0 0 18 20 1 0 0 0 0 6 7 2 0 0 0 0 9 12 1 0 0 0 0 15 16 1 0 0 0 0 M END > C10H11ClFN5O3 > 303.68 > 123318-82-1 > CLOFARABINE $$$$ -- StrEd -- 45 50 0 0 0 0 0 0 0 0999 V2000 0.2168 -0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1773 -0.2576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2168 -1.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6501 -0.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7745 -1.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4817 0.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1948 -1.8742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6501 -2.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5229 -0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6501 0.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7703 -1.0716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4717 0.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5229 -1.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5052 1.4408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1933 1.4348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1158 -2.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7996 1.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3545 0.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3370 -2.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7836 2.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1055 0.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1393 1.5112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3836 -0.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4452 1.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9826 0.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4177 1.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7614 1.5520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9591 -0.0468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0971 0.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7221 2.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6342 1.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7922 -0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0749 0.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7001 2.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6518 0.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4833 1.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3547 -1.0015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8142 -0.5682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3795 1.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5186 -0.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3620 1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8275 -1.8098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8317 -1.6048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3795 0.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 2 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 19 14 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 21 25 1 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 32 28 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 31 35 2 0 0 0 0 32 36 1 0 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 33 39 2 0 0 0 0 34 40 2 0 0 0 0 36 41 1 0 0 0 0 37 42 1 0 0 0 0 38 43 1 0 0 0 0 39 44 1 0 0 0 0 41 45 1 0 0 0 0 5 7 2 0 0 0 0 9 13 1 0 0 0 0 22 25 2 0 0 0 0 35 40 1 0 0 0 0 42 45 1 0 0 0 0 43 44 2 0 0 0 0 M END > C33H34N6O6 > 610.67 > 145040-37-5 > CANDESARTAN CILEXETIL $$$$ -- StrEd -- 44 50 0 0 1 0 0 0 0 0999 V2000 1.3295 1.0146 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4615 0.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1978 0.4937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3246 2.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4664 -0.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 1.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1978 -0.4986 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1651 0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1928 2.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4615 2.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3345 -0.9996 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3919 -0.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2651 0.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1700 -0.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7604 0.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4826 1.7835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1928 3.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4564 3.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3345 -2.0067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2651 -0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2324 0.8211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3195 4.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0213 4.0260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3919 4.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4615 -2.5027 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2275 -0.8259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8079 -0.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3195 5.0180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8844 3.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2452 3.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4018 -2.0067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4615 -3.5098 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2750 -2.5027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4018 -4.0159 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3345 -4.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 -3.5098 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1481 -2.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4018 -5.0180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1481 -4.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0114 -2.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0114 -3.5098 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8844 -4.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5351 1.3718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 -1.4213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 2 0 0 0 0 9 17 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 6 0 0 0 12 20 2 0 0 0 0 13 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 25 19 1 1 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 25 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 6 0 0 0 33 36 1 0 0 0 0 33 37 1 1 0 0 0 34 38 1 1 0 0 0 36 39 1 6 0 0 0 37 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 6 0 0 0 7 11 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 18 22 2 0 0 0 0 26 27 1 0 0 0 0 34 36 1 0 0 0 0 40 41 1 0 0 0 0 3 43 1 6 0 0 0 7 44 1 1 0 0 0 M END > C29H32O13 > 588.57 > 33419-42-0 > ETOPOSIDE $$$$ -- StrEd -- 26 27 0 0 1 0 0 0 0 0999 V2000 1.2812 1.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4304 1.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1683 1.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2812 2.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4304 0.2473 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0322 1.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1451 3.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4304 -0.2473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2943 -0.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0322 2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8994 1.2399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4304 -1.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2943 0.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 0.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8862 3.2845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8994 0.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2812 -1.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1583 -0.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1682 -1.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2812 -2.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0322 -1.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1451 -3.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0322 -2.7668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8994 -1.2400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8863 -3.2845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8994 -0.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 2 1 1 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 1 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 7 10 1 0 0 0 0 22 23 1 0 0 0 0 M END > C20H26O6 > 362.42 > 29388-59-8 > SECOISOLARICIRESINOL $$$$ -- StrEd -- 26 29 0 0 1 0 0 0 0 0999 V2000 0.8686 0.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0191 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8686 -0.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7497 0.7431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8965 0.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0191 1.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7497 -1.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0191 -1.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6304 0.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7497 1.7322 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7601 0.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8965 -0.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 2.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6304 -0.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7497 -2.2441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6549 0.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 1.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 -1.2449 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4906 -1.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5185 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6200 2.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5078 -2.1991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3505 -0.7401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4977 1.7497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3505 2.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6029 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 11 5 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 8 12 2 0 0 0 0 9 14 2 0 0 0 0 10 13 1 0 0 0 0 21 24 1 0 0 0 0 10 26 1 6 0 0 0 M END > C18H20FN3O4 > 361.37 > 100986-85-4 > LEVOFLOXACIN $$$$ -- StrEd -- 45 49 0 0 1 0 0 0 0 0999 V2000 0.5749 2.9359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4378 2.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5749 1.9233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4378 1.9233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8424 2.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4613 3.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2482 4.3308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2204 4.3909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6132 3.4594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4613 1.4149 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3322 2.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9281 1.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1476 1.1932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4613 4.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1153 2.8753 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3322 1.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1476 3.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2439 3.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3322 4.9704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5749 4.9704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5749 0.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1039 1.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3705 2.3896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7935 0.7328 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7494 0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5265 -0.2168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5702 -0.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0110 1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9660 2.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6569 1.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3857 0.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4307 0.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6132 1.7046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2986 -1.4136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8810 0.2437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9845 -2.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7212 -3.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7658 -3.3148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0740 -2.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3373 -1.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9407 -1.8749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4134 -3.7727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5029 -4.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1951 -4.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 17 1 0 0 0 0 10 9 2 0 0 0 0 14 23 1 0 0 0 0 1 2 1 0 0 0 0 23 24 2 0 0 0 0 3 1 1 0 0 0 0 23 25 1 0 0 0 0 4 3 1 0 0 0 0 25 26 1 6 0 0 0 5 6 1 0 0 0 0 25 27 1 0 0 0 0 6 16 1 0 0 0 0 27 28 1 0 0 0 0 7 1 1 0 0 0 0 26 29 2 0 0 0 0 8 6 2 0 0 0 0 29 30 1 0 0 0 0 9 8 1 0 0 0 0 30 31 2 0 0 0 0 10 5 1 0 0 0 0 31 32 1 0 0 0 0 11 3 1 0 0 0 0 32 33 2 0 0 0 0 33 26 1 0 0 0 0 12 7 2 0 0 0 0 31 34 1 0 0 0 0 13 5 1 0 0 0 0 35 28 1 0 0 0 0 4 14 1 6 0 0 0 28 36 2 0 0 0 0 35 37 1 0 0 0 0 15 7 1 0 0 0 0 16 19 1 0 0 0 0 17 12 1 0 0 0 0 18 2 2 0 0 0 0 19 12 1 0 0 0 0 35 41 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 20 15 2 0 0 0 0 37 42 2 0 0 0 0 21 15 1 0 0 0 0 38 43 2 0 0 0 0 3 22 1 1 0 0 0 39 44 1 0 0 0 0 2 4 1 0 0 0 0 44 45 1 0 0 0 0 M END > C25H27N9O8S2 > 645.68 > 62893-19-0 > CEFOPERAZONE $$$$ -- StrEd -- 24 26 0 0 0 0 0 0 0 0999 V2000 1.0244 0.5025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0244 -0.4717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7976 1.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0642 0.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7835 -1.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 -0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6357 2.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7298 0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4857 0.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3126 1.7389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5799 -2.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7298 -0.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2233 -1.7528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4228 2.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5169 1.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4905 0.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3362 -2.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4583 -1.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3410 2.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9566 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2685 -2.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9922 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4583 -1.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5169 -0.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 6 9 1 0 0 0 0 15 19 2 0 0 0 0 18 21 1 0 0 0 0 M END > C20H20N2O2 > 320.39 > 30748-29-9 > FEPRAZONE $$$$ -- StrEd -- 34 34 0 0 0 0 0 0 0 0999 V2000 -3.0423 0.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1755 1.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9147 1.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0423 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2970 0.7871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1755 2.3023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7639 0.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9147 -0.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4186 1.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7639 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4362 2.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4422 0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6600 -0.6987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4422 2.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3089 1.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5090 -0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3089 2.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3640 -0.6987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5090 0.7871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1757 2.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0541 2.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9208 2.7446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0541 1.2412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7700 2.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6187 2.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4974 2.2315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6187 3.7646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5150 1.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3640 2.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5094 -2.8683 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4894 -2.8683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9751 -2.0488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9751 -3.7646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4587 -2.8683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 26 25 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 2 0 0 0 0 30 34 2 0 0 0 0 8 10 2 0 0 0 0 15 17 2 0 0 0 0 M END > C21H26N4O8S > 494.53 > 59721-29-8 > CAMOSTAT MESILATE $$$$ -- StrEd -- 14 15 0 0 0 0 0 0 0 0999 V2000 -0.6885 -0.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2455 -0.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6885 -1.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5719 0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 -0.9377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5296 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2455 -1.7633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5719 -1.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4530 -0.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4708 1.0099 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4530 -1.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4530 1.2795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7404 0.0565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2277 1.9607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 10 6 1 0 0 0 0 8 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 2 0 0 0 0 5 7 1 0 0 0 0 9 11 1 0 0 0 0 M END > C8H8N2O3S > 212.229 > 43200-80-2 > ZONISAMIDE $$$$ -- StrEd -- 33 36 0 0 1 0 0 0 0 0999 V2000 0.4683 2.0786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3693 1.4931 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4354 1.5831 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4683 3.0726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3874 2.2768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3514 0.4180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4805 1.7183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4444 0.5170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3032 2.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2794 3.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4983 3.5320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8139 2.9915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5164 -0.0715 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7328 2.6401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5556 0.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3122 3.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3003 3.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4924 3.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0210 -0.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5556 2.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3993 0.8324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5014 1.2468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5706 4.2107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9339 -0.2969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5255 4.5261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3784 -0.5400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0159 -1.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2166 -2.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8102 -2.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2117 -3.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0059 -3.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0010 -4.5261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8051 -3.1504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 1 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 6 0 0 0 13 19 1 1 0 0 0 14 20 1 1 0 0 0 8 13 1 0 0 0 0 11 16 1 0 0 0 0 14 12 1 6 0 0 0 14 17 1 0 0 0 0 2 21 1 1 0 0 0 3 22 1 6 0 0 0 4 23 1 6 0 0 0 8 24 1 6 0 0 0 11 25 1 1 0 0 0 13 26 1 6 0 0 0 19 27 1 0 0 0 0 1 2 1 0 0 0 0 27 28 1 0 0 0 0 1 3 1 0 0 0 0 27 29 2 0 0 0 0 1 4 1 0 0 0 0 28 30 1 0 0 0 0 1 5 1 6 0 0 0 30 31 1 0 0 0 0 2 6 1 6 0 0 0 31 32 2 0 0 0 0 2 7 1 0 0 0 0 31 33 1 0 0 0 0 M END > C19H28O8 > 384.43 > 88495-63-0 > ARTESUNATE $$$$ -- StrEd -- 58 64 0 0 1 0 0 0 0 0999 V2000 2.7147 2.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7147 1.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5754 2.9981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8813 2.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5754 0.9886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8813 0.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3981 2.5063 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6019 3.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0261 2.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3981 1.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6019 -0.0215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0261 1.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8813 0.1443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5150 3.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4616 1.8062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4623 4.4462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7415 4.4729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2086 2.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6288 -1.2987 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2086 1.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6694 2.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2587 3.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6198 2.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1979 3.9492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3935 -2.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8698 -0.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6198 1.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1979 0.0053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4802 2.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4315 -2.3407 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9612 -0.9191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4802 1.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2979 2.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6780 -1.7261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4048 -3.4576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7803 -0.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2979 1.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4909 0.0694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0101 -2.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7729 -3.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0254 -4.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1068 -2.3140 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3848 -3.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4382 -1.5338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2824 -3.0248 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4537 -1.5338 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8383 -2.3407 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8009 -3.8852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6506 -0.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7894 -2.4691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7515 -2.5707 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2270 -1.8812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2485 -3.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2905 -1.8812 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2156 -3.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7288 -2.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3167 -1.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6694 -2.6614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 1 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 6 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 1 0 0 0 7 15 1 6 0 0 0 8 16 1 0 0 0 0 8 17 2 0 0 0 0 9 18 1 0 0 0 0 19 11 1 1 0 0 0 12 20 1 0 0 0 0 14 21 1 0 0 0 0 16 22 1 0 0 0 0 18 23 1 0 0 0 0 18 24 2 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 20 28 2 0 0 0 0 23 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 29 33 2 0 0 0 0 30 34 1 0 0 0 0 30 35 1 6 0 0 0 31 36 1 6 0 0 0 32 37 2 0 0 0 0 32 38 1 0 0 0 0 34 39 1 6 0 0 0 35 40 1 0 0 0 0 35 41 1 0 0 0 0 42 39 1 1 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 43 45 1 0 0 0 0 44 46 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 6 0 0 0 46 49 1 6 0 0 0 47 50 1 6 0 0 0 51 50 1 1 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 52 54 1 0 0 0 0 53 55 1 0 0 0 0 54 56 1 0 0 0 0 54 57 1 6 0 0 0 56 58 2 0 0 0 0 7 10 1 0 0 0 0 9 12 2 0 0 0 0 23 27 2 0 0 0 0 31 34 1 0 0 0 0 33 37 1 0 0 0 0 46 47 1 0 0 0 0 55 56 1 0 0 0 0 M END > C42H53NO15 > 811.88 > 57576-44-0 > ACLARUBICIN $$$$ -- StrEd -- 46 51 0 0 1 0 0 0 0 0999 V2000 -0.1526 1.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1483 2.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0293 1.4633 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7065 1.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0249 3.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9060 1.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0293 0.4645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 1.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7023 0.4645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 2.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7154 4.4860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9060 2.9856 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9016 -0.0327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4644 1.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4687 3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0717 3.8142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8264 2.6365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9060 -1.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7653 0.4687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3411 1.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4600 0.4645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3411 2.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4731 4.4860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0661 4.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3041 4.4684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7740 -1.5331 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6376 -0.0240 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2177 1.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2221 3.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7422 3.2821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6419 -1.0229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7783 -2.5364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5054 0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0901 1.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2134 0.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0944 2.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5099 -1.5244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3585 -0.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3354 -2.5101 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3889 -2.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0944 -3.1644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2101 -3.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9156 -4.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9735 -4.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8405 1.0403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 14 8 1 1 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 1 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 2 0 0 0 0 16 23 1 0 0 0 0 16 24 2 0 0 0 0 17 25 1 0 0 0 0 17 26 2 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 29 2 0 0 0 0 23 30 2 0 0 0 0 25 31 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 6 0 0 0 28 34 1 6 0 0 0 29 35 1 0 0 0 0 29 36 1 0 0 0 0 30 37 1 0 0 0 0 32 38 1 6 0 0 0 36 39 1 0 0 0 0 40 38 1 1 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 42 44 1 0 0 0 0 43 45 1 0 0 0 0 7 13 1 0 0 0 0 9 11 1 0 0 0 0 21 23 1 0 0 0 0 28 32 1 0 0 0 0 35 37 2 0 0 0 0 44 45 1 0 0 0 0 3 46 1 6 0 0 0 M END > C32H37NO12 > 627.65 > 72496-41-4 > PIRARUBICIN $$$$ -- StrEd -- 30 32 0 0 1 0 0 0 0 0999 V2000 -1.7382 -0.2428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9076 0.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7382 -1.2306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6064 0.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0496 -0.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9076 1.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9076 -1.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6064 -1.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4403 -0.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7845 0.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0496 -1.2580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0496 1.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8099 1.7705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1672 -2.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5076 -2.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4403 -1.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2470 0.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7845 1.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2402 1.3638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6800 1.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5107 1.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 2.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2289 2.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5107 0.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3890 -0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3959 -1.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2470 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2470 -2.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7382 0.8168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7382 -2.5774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 7 11 1 0 0 0 0 9 16 2 0 0 0 0 12 18 1 0 0 0 0 1 29 1 6 0 0 0 3 30 1 1 0 0 0 M END > C25H38O3 > 386.57 > 112830-95-2 > HU-210 $$$$ -- StrEd -- 22 23 0 0 0 0 0 0 0 0999 V2000 -1.0875 0.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2372 0.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9443 0.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 -0.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 1.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4730 -0.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2055 1.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6641 -0.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2119 -1.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5270 2.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9825 1.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4315 0.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6131 2.3584 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1737 1.7819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6228 0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6513 -0.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6863 1.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8775 1.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5080 -1.3648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3838 -0.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5080 -2.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8775 0.3391 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 11 17 1 0 0 0 0 14 18 1 0 0 0 0 19 16 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 10 13 1 0 0 0 0 12 17 2 0 0 0 0 15 18 2 0 0 0 0 M END > C19H22ClNS > 331.91 > 897-15-4 > DOTHIEPIN HCL $$$$ -- StrEd -- 23 24 0 0 0 0 0 0 0 0999 V2000 0.8673 1.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8673 0.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7301 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 1.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7301 -0.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 1.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8450 0.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 0.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7077 1.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8450 0.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4555 -0.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5618 0.9602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3140 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3670 -1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5307 -1.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4247 1.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5618 -0.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1634 -0.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2785 0.9602 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4247 -0.5531 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2785 -0.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1634 1.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4247 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 7 4 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 11 8 1 0 0 0 0 12 9 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 1 0 0 0 20 23 1 1 0 0 0 6 8 2 0 0 0 0 20 21 1 0 0 0 0 M END > C21H35NO > 317.52 > 106614-68-0 > AMOROLFINE $$$$ -- StrEd -- 27 27 0 0 1 0 0 0 0 0999 V2000 -0.3660 0.0001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2322 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3660 -0.9999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0980 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2322 1.5001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2322 -1.5001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0980 -0.9999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0980 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2322 -2.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9640 -1.5001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0980 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9642 1.5001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -3.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 0.0001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2320 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3660 -0.9999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0980 0.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 1.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 -1.5001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5000 -1.5001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0980 -0.9999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0980 2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 -2.4999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9640 -1.5001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9640 -3.0001 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 6 0 0 0 2 4 1 0 0 0 0 2 5 1 1 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 6 0 0 0 7 10 1 1 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 15 14 1 6 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 1 0 0 0 17 20 1 0 0 0 0 17 21 1 1 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 20 25 1 6 0 0 0 22 26 1 1 0 0 0 20 22 1 0 0 0 0 1 14 1 0 0 0 0 9 13 1 0 0 0 0 M END > C14H22NNaO11 > 403.32 > 9004-61-9 > HYALURONIC ACID SODIUM SALT $$$$ -- StrEd -- 19 21 0 0 0 0 0 0 0 0999 V2000 1.5425 0.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1062 1.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9761 -0.5460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5447 0.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2358 1.4118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6726 2.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7245 -1.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0824 -0.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7580 -0.9177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1111 1.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4934 0.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0490 2.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6748 1.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5192 -2.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5607 -0.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3702 1.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2343 0.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1111 1.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2219 -0.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 1 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 6 0 0 0 6 13 2 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 11 16 1 1 0 0 0 17 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 7 9 1 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 M END > C14H19N3O2 > 261.324 > 117827-79-9 > ZILPATEROL $$$$ -- StrEd -- 26 28 0 0 0 0 0 0 0 0999 V2000 -1.2987 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2987 -0.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4173 1.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1995 1.0197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4173 -1.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1605 -1.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4913 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0691 0.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4913 -0.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1605 -1.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3727 1.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9310 0.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0223 -2.4743 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3065 -2.4822 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2424 0.4855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3727 1.9870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4380 1.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8785 0.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1978 1.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1978 1.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0323 0.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0323 2.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3749 2.4822 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8785 1.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0323 -0.4972 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8785 1.9870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 10 6 1 0 0 0 0 7 11 1 0 0 0 0 12 8 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 7 9 2 0 0 0 0 17 18 1 0 0 0 0 24 26 2 0 0 0 0 M END > C17H14Cl2F2N2O3 > 403.21 > 162401-32-3 > ROFLUMILAST $$$$ -- StrEd -- 45 48 0 0 1 0 0 0 0 0999 V2000 1.2829 -1.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2829 -0.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1536 -1.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4249 -1.7520 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 0.4249 0.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1536 0.2514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0244 -1.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1536 -2.7581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4460 -1.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4460 -0.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1536 1.2490 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8825 -1.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0244 -3.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3040 -1.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3040 0.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0244 1.7562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2829 1.7562 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8825 -2.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7533 -1.2660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0244 -4.2545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1791 -1.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3040 1.2490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1791 -0.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0244 2.7624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2829 2.7539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4122 1.2703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7659 -3.2314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0371 -1.7520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1791 1.7562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1536 3.2739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8825 3.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3994 3.2401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0497 1.2490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1791 2.7539 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1536 4.2545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7533 2.7877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8953 1.7437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0371 3.2527 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3040 3.2612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8953 2.7413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7533 1.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0371 4.2334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7659 3.2401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7533 0.2643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3825 -2.6990 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 11 6 1 1 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 15 22 1 0 0 0 0 15 23 2 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 6 0 0 0 18 27 1 0 0 0 0 21 28 1 0 0 0 0 29 22 1 6 0 0 0 24 30 1 0 0 0 0 24 31 1 1 0 0 0 25 32 1 1 0 0 0 29 33 1 0 0 0 0 29 34 1 0 0 0 0 30 35 1 6 0 0 0 31 36 1 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 34 39 1 1 0 0 0 37 40 1 0 0 0 0 37 41 1 6 0 0 0 38 42 1 6 0 0 0 40 43 1 1 0 0 0 41 44 1 0 0 0 0 9 10 2 0 0 0 0 13 18 2 0 0 0 0 21 23 1 0 0 0 0 25 30 1 0 0 0 0 38 40 1 0 0 0 0 M END > C27H31ClO17 > 662.99 > 17670-06-3 > DELPHIN $$$$ -- StrEd -- 17 18 0 0 0 0 0 0 0 0999 V2000 -0.8271 0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8271 -0.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0365 0.8425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6935 0.8425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0365 -1.1661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6935 -1.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9057 0.3305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5628 0.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6935 1.8383 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9057 -0.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5628 -0.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8537 0.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4432 0.8284 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8537 -0.9719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4332 -0.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4432 -0.1027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2377 -1.8383 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 7 3 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 14 15 1 0 0 0 0 M END > C10H8Cl3N3O > 292.551 > 58579-51-4 > ANAGRELIDE HYDROCHLORIDE $$$$ -- StrEd -- 26 27 0 0 0 0 0 0 0 0999 V2000 0.8898 0.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 -0.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7558 0.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 0.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4672 1.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1144 -0.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -1.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7558 1.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6218 0.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8160 0.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0407 2.1744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5291 1.4423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3732 -1.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7004 -2.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6218 2.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4878 0.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7556 0.4076 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6661 -2.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4878 1.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3293 1.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6218 -0.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3330 -0.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9067 2.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3254 1.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6218 -1.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4878 0.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 3 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 20 17 1 0 0 0 0 21 17 1 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 14 18 2 0 0 0 0 16 19 2 0 0 0 0 M END > C23H33N2O > 353.53 > 71-81-8 > ISOPROPAMIDE $$$$ -- StrEd -- 23 23 0 0 0 0 0 0 0 0999 V2000 2.1494 0.7899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2952 0.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1356 1.7957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0220 0.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4410 0.7807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2952 -0.7074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0036 2.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8670 0.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3994 0.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8810 1.8187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2766 0.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3994 -0.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7304 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1264 0.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2766 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5984 1.8279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1264 -0.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0080 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8714 -0.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7120 -1.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5984 -0.7441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7120 -2.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5756 0.5924 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 6 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 8 10 1 0 0 0 0 15 17 2 0 0 0 0 M END > C17H24ClNO4 > 341.83 > 27724-96-5 > CETRAXATE HCL $$$$ -- StrEd -- 30 31 0 0 0 0 0 0 0 0999 V2000 0.2742 0.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2823 -0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1433 0.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5544 1.0195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1352 -1.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5911 -1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1433 1.9780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5544 2.0106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1352 -2.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9840 -0.5361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6194 -2.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9719 2.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3351 2.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4276 2.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2497 -2.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6714 3.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6966 3.5336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3293 1.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2497 -3.5336 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1905 2.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3293 0.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0476 1.9699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1905 3.4524 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1905 0.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0597 0.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9167 0.4549 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0841 0.9951 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.2149 1.4461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0841 -0.0609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9167 1.4623 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 7 3 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 11 15 1 0 0 0 0 16 17 1 0 0 0 0 24 25 2 0 0 0 0 M END > C18H14Cl4N4O4 > 492.14 > 64211-45-6 > OXICONAZOLE NITRATE $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0999 V2000 M END > 0 > 1392-21-8 > ACETYLKITASAMYCIN $$$$ -- StrEd -- 25 26 0 0 1 0 0 0 0 0999 V2000 -1.2564 1.0038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2564 0.0099 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3728 1.5088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1201 1.4970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1201 -0.4951 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3728 -0.5149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4989 1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0039 1.0038 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0039 0.0099 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1005 -1.5088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3746 1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4989 0.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8755 1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8874 -0.4951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2267 1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3825 2.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3628 -0.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7710 1.0315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2267 -0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2464 2.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0906 -0.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0906 -1.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9465 -1.9861 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.9465 -2.9721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7710 -1.5601 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 1 0 0 0 9 14 1 6 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 8 9 1 0 0 0 0 17 19 2 0 0 0 0 M END > C15H20N2O8 > 356.33 > 2-METHOXY-4-(2-NITROVINYL)PHENYL-BETA-D-GLUCOSAMINIDE $$$$ -- StrEd -- 10 9 0 0 0 0 0 0 0 0999 V2000 -1.2958 0.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4295 0.7534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1573 0.7534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2958 -0.7534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4320 0.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0211 0.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2958 0.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1597 0.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0211 0.7534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1597 -0.7534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > C5H11N3O2 > 145.161 > BETA-METHYLGUANADINOPROPIONIC ACID $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0999 V2000 M END > 0 > 1397-94-0 > ANTIMYCIN A $$$$ -- StrEd -- 31 33 0 0 1 0 0 0 0 0999 V2000 2.0473 0.4787 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2979 -0.2025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6310 1.4173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7775 -0.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9857 0.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4276 0.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2979 -1.2090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6471 1.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1154 2.3065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4579 -0.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4276 -1.7199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1721 -1.7123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1105 2.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4579 -1.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3282 0.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1721 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 3.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6404 1.4550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1834 -0.2025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 -3.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3093 -3.2108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0348 0.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8940 -2.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9053 -0.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0348 1.2848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7680 -3.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8940 -1.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9053 -1.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0424 -1.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7680 -1.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0775 -0.6867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 6 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 6 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 19 22 1 0 0 0 0 23 20 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 28 24 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 11 14 1 0 0 0 0 2 31 1 6 0 0 0 M END > C22H30O8 > 422.48 > ISOVALTRATE $$$$ -- StrEd -- 58 59 0 0 0 0 0 0 0 0999 V2000 3.0082 4.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8605 4.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0082 3.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1448 4.7550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7524 4.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8605 2.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2643 4.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1448 5.7317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7524 3.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6045 4.7550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4120 4.7550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6045 2.7346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4568 4.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4347 4.2301 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4568 3.2314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3207 4.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4347 3.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1786 4.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0478 4.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1786 3.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9169 4.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0478 2.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9169 3.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7749 2.7346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6102 3.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1616 -4.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0082 -3.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1616 -5.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2927 -3.6997 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9058 -4.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0082 -5.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4120 -4.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2927 -2.7233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9058 -5.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7524 -3.6997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4347 -3.6997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7524 -5.7317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6045 -4.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2868 -4.2246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6045 -5.2068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1448 -3.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2868 -5.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0310 -4.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8999 -3.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0310 -5.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7467 -4.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8999 -5.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7467 -5.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6272 -5.7317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4568 -5.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1786 -0.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1786 0.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0591 -0.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3772 1.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8267 -0.3245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0591 -1.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5249 0.6576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3772 2.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 1 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 1 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 1 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 32 36 1 0 0 0 0 34 37 1 0 0 0 0 35 38 1 0 0 0 0 36 39 1 0 0 0 0 38 40 2 0 0 0 0 39 41 1 0 0 0 0 39 42 1 1 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 44 46 2 0 0 0 0 45 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 52 54 1 0 0 0 0 53 55 1 0 0 0 0 53 56 2 0 0 0 0 54 57 1 0 0 0 0 54 58 2 0 0 0 0 6 9 2 0 0 0 0 22 23 2 0 0 0 0 31 34 2 0 0 0 0 47 48 2 0 0 0 0 M END > C42H52N4O12 > 804.89 > 43229-80-7 > FORMOTEROL FUMARATE $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0999 V2000 M END > 0 > SAMBIGANIN $$$$ -- StrEd -- 62 67 0 0 0 0 0 0 0 0999 V2000 -3.0910 1.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9492 2.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2240 2.0105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9474 0.5189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8882 1.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7965 3.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3568 1.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2106 3.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6258 -0.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1893 0.6942 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6609 2.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5736 3.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4943 2.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3388 3.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6320 -0.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1989 -1.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5036 3.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4852 2.9944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1983 -0.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7694 -1.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3954 3.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7668 -1.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2489 2.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1251 3.4751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9833 2.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8503 3.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7084 2.9090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0910 -1.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9492 -2.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 -2.0105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9474 -0.5189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8837 -1.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7965 -3.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3568 -1.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2106 -3.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6258 0.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1893 -0.6942 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6609 -2.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5736 -3.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4943 -2.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3388 -3.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6320 0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1989 1.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5036 -3.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4852 -2.9944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1983 0.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7694 1.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3954 -3.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7668 1.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2535 -2.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1251 -3.4753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9833 -2.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8503 -3.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7084 -2.9136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1707 -0.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1707 0.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1683 -0.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1683 0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5095 -1.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8150 0.0922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5005 1.5748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 -0.1371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 30 28 1 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 29 33 2 0 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 31 36 1 0 0 0 0 32 37 1 0 0 0 0 32 38 2 0 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 35 41 1 0 0 0 0 36 42 1 0 0 0 0 36 43 2 0 0 0 0 38 44 1 0 0 0 0 40 45 1 0 0 0 0 42 46 2 0 0 0 0 43 47 1 0 0 0 0 45 48 1 0 0 0 0 46 49 1 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 56 58 1 0 0 0 0 57 59 1 0 0 0 0 57 60 2 0 0 0 0 58 61 1 0 0 0 0 58 62 2 0 0 0 0 10 15 1 0 0 0 0 12 17 2 0 0 0 0 14 18 1 0 0 0 0 20 22 2 0 0 0 0 37 42 1 0 0 0 0 39 44 2 0 0 0 0 41 45 1 0 0 0 0 47 49 2 0 0 0 0 M END > C46H54N6O8S2 > 883.1 > 111974-69-7 > QUETIAPINE FUMARATE $$$$ -- StrEd -- 44 46 0 0 0 0 0 0 0 0999 V2000 6.0470 -1.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2768 -1.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0141 -2.9696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9868 -1.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2846 -1.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3812 -0.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9344 -3.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5545 -2.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7889 -0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4609 0.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2153 -4.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7967 -0.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5104 -5.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1877 -4.5100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4312 0.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1832 -1.3054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5510 -4.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -5.9653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4457 0.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8199 -5.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0540 1.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8408 -5.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0749 1.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1163 -5.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2710 2.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1439 -5.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 2.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9350 -4.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6741 3.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9104 -4.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6270 3.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6429 -3.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0056 4.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3036 -3.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0173 4.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3761 5.8283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3290 5.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9622 5.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6358 4.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9804 5.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4777 3.6355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7025 3.9420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2674 4.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1877 3.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 11 7 1 0 0 0 0 12 9 1 0 0 0 0 13 11 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 39 41 1 0 0 0 0 39 42 2 0 0 0 0 40 43 1 0 0 0 0 43 44 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 41 43 1 0 0 0 0 M END > C37H66O7 > 622.93 > ROLLINICIN $$$$ -- StrEd -- 19 20 0 0 1 0 0 0 0 0999 V2000 -0.7438 1.3675 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0807 0.4036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5377 1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1968 1.6645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0746 0.4036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5304 -0.4137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3849 1.3810 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9307 0.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6384 -0.4137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3389 1.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8713 1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7205 0.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1027 1.0340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6117 0.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 -0.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3948 -0.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1221 -1.0207 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1027 -0.7671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8952 -1.9747 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 6 0 0 0 7 10 1 1 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 5 7 1 0 0 0 0 15 16 1 0 0 0 0 M END > C11H13NO7 > 271.227 > 6892-58-6 > P-NITROPHENYL B-D-RIBOFURANOSIDE $$$$ -- StrEd -- 78 86 0 0 1 0 0 0 0 0999 V2000 0.3634 2.1015 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3634 1.1154 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3316 2.4000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5570 2.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5570 0.6095 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3316 0.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8983 1.6129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9371 3.1905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4052 2.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4052 1.1154 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5570 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8236 1.9323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8236 2.8796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7037 4.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3301 0.6095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4052 -0.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7923 3.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3301 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2082 1.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3301 1.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4192 2.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2082 -0.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0684 0.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4396 2.3687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0684 -0.4239 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0664 1.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7893 3.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9286 -0.9124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0908 1.6776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8366 -0.4672 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7003 0.8821 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6843 -0.9124 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8366 0.5532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3072 -0.0697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6863 0.9687 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5833 -0.5493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6973 -1.9109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6843 1.0075 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9082 -0.8478 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3007 0.1642 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1102 1.9109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5833 0.4627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4052 -1.1199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5659 -2.4816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6843 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9202 -0.7393 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4978 -1.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3251 0.2985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4873 0.9080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5659 -3.3856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4873 -1.9980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8366 2.4557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5082 -1.5567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0983 -2.6075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5261 1.8891 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4440 -3.9090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6973 -3.9303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3216 -2.5254 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.4127 2.3567 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7092 2.4209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3216 -3.4378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4440 -4.8816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2032 -2.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4341 3.3423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.2555 1.8294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7480 3.3811 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.1475 -3.9303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6172 3.8697 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.3251 3.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8873 3.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6341 4.8816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4241 -0.0995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0510 1.4697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5570 1.4488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4908 0.9204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4052 0.0602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 3.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8157 3.8239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 6 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 1 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 24 26 1 1 0 0 0 24 27 1 0 0 0 0 25 28 1 1 0 0 0 26 29 1 0 0 0 0 30 28 1 0 0 0 0 31 29 1 1 0 0 0 30 32 1 0 0 0 0 30 33 1 1 0 0 0 31 34 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 32 37 1 6 0 0 0 33 38 1 0 0 0 0 34 39 1 0 0 0 0 35 40 1 0 0 0 0 35 41 1 6 0 0 0 36 42 1 0 0 0 0 36 43 1 1 0 0 0 44 37 1 1 0 0 0 38 45 1 1 0 0 0 39 46 1 0 0 0 0 39 47 1 1 0 0 0 40 48 1 1 0 0 0 42 49 1 6 0 0 0 44 50 1 0 0 0 0 44 51 1 0 0 0 0 45 52 1 0 0 0 0 46 53 1 6 0 0 0 47 54 1 0 0 0 0 55 49 1 1 0 0 0 50 56 1 0 0 0 0 50 57 1 6 0 0 0 51 58 1 0 0 0 0 55 59 1 0 0 0 0 55 60 1 0 0 0 0 56 61 1 0 0 0 0 56 62 1 6 0 0 0 58 63 1 6 0 0 0 59 64 1 0 0 0 0 59 65 1 6 0 0 0 60 66 1 0 0 0 0 61 67 1 1 0 0 0 64 68 1 0 0 0 0 64 69 1 6 0 0 0 66 70 1 6 0 0 0 68 71 1 1 0 0 0 6 7 1 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 16 18 2 0 0 0 0 23 25 1 0 0 0 0 38 42 1 0 0 0 0 40 46 1 0 0 0 0 58 61 1 0 0 0 0 66 68 1 0 0 0 0 2 72 1 6 0 0 0 3 73 1 6 0 0 0 5 74 1 1 0 0 0 7 75 1 6 0 0 0 10 76 1 6 0 0 0 1 77 1 1 0 0 0 1 2 1 0 0 0 0 13 78 1 6 0 0 0 M END > C51H84O22 > 1049.21 > 55056-80-9 > PROTODIOSCIN $$$$ -- StrEd -- 28 29 0 0 1 0 0 0 0 0999 V2000 -0.0933 -1.2467 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7614 -0.7652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9444 -0.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 -2.2545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6348 -1.2467 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9444 0.2613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7614 -2.7322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9667 -2.7546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6348 -2.2545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5082 -0.7427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8177 0.7652 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7614 -3.7398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5082 -2.7546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3816 -1.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8177 1.7691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6724 0.2836 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3816 -2.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4005 -1.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1840 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6724 2.2506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5271 0.7652 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6724 -0.7241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3816 -3.2696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5271 1.7691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6724 3.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4005 0.2613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4005 2.2730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8177 3.7398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 6 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 11 6 1 1 0 0 0 7 12 1 1 0 0 0 9 13 1 6 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 6 0 0 0 17 23 3 0 0 0 0 20 24 1 0 0 0 0 20 25 1 1 0 0 0 21 26 1 1 0 0 0 24 27 1 6 0 0 0 25 28 1 0 0 0 0 7 9 1 0 0 0 0 21 24 1 0 0 0 0 M END > C16H27NO11 > 409.39 > 72229-40-4 > LINUSTATIN $$$$ -- StrEd -- 30 34 0 0 1 0 0 0 0 0999 V2000 -0.8758 -0.0692 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0563 0.2367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8250 -0.3780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2640 -0.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5105 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0563 1.2839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9392 -0.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8250 -1.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7137 0.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8526 -1.6995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6103 -1.0648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8988 1.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9392 1.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 0.2481 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7137 -1.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5995 -0.3780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 1.2610 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7138 -0.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5995 -1.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7138 1.7687 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5995 0.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7138 -1.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5995 1.2610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7138 2.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5648 -1.7572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8596 -1.7572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5648 -2.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4948 -0.6175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -0.6175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 2.0948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 1 5 1 0 0 0 0 6 2 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 6 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 25 27 1 0 0 0 0 6 12 1 0 0 0 0 8 10 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 21 23 1 0 0 0 0 2 28 1 6 0 0 0 14 29 1 6 0 0 0 17 30 1 1 0 0 0 M END > C21H24N2O4 > 368.43 > 4963-01-3 > ISOMITRAPHYLLINE $$$$ -- StrEd -- 36 40 0 0 1 0 0 0 0 0999 V2000 -0.4658 -0.1488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4314 -0.6682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3593 -0.6682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4658 0.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3287 -0.1603 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4314 -1.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4314 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3593 -1.7106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2567 -0.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 0.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4314 1.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3287 0.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2223 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3174 -1.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4658 -2.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2567 -2.2299 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1540 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2223 1.4089 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1196 -0.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1540 -1.7106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5125 -3.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9664 -3.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1196 0.8896 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2223 2.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0131 -2.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8023 -3.8871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4708 -3.4213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0131 1.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1196 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1196 2.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0131 2.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7950 3.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3487 3.8871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4658 -1.0233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -2.6385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2337 0.5574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 1 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 1 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 6 0 0 0 6 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 1 0 0 0 16 22 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 20 25 1 6 0 0 0 21 26 1 0 0 0 0 21 27 2 0 0 0 0 23 28 1 0 0 0 0 23 29 1 1 0 0 0 24 30 1 0 0 0 0 28 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 8 15 1 0 0 0 0 11 12 2 0 0 0 0 17 20 1 0 0 0 0 19 23 1 0 0 0 0 30 31 1 0 0 0 0 1 34 1 6 0 0 0 8 35 1 6 0 0 0 18 36 1 1 0 0 0 M END > C30H48O3 > 456.71 > 471-66-9 > ALPHA-BOSWELLIC ACID $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0999 V2000 M END > 0 > LAUSOPRAZOLE $$$$ -- StrEd -- 83 90 0 0 1 0 0 0 0 0999 V2000 -5.8679 -7.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6522 -6.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8293 -7.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2749 -7.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3709 -5.5668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7894 -5.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1529 -6.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4761 -7.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6251 -8.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3492 -7.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3892 -4.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9719 -6.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7535 -4.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0424 -5.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1617 -8.7478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4197 -7.7055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0233 -9.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7292 -8.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5173 -4.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1632 -5.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8999 -4.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0847 -6.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1861 -4.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7726 -9.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0706 -9.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5443 -3.1228 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0642 -4.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7432 -9.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4494 -10.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6278 -2.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3351 -2.6286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2464 -4.3896 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.3545 -10.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0786 -11.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6007 -1.6400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0667 -11.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7292 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4365 -1.1187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7021 -0.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8393 0.1755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4841 0.3188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4853 0.1755 0.0000 Ca 0 0 0 0 0 0 0 0 0 0 0 0 2.1568 0.1214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9948 1.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7856 1.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1774 1.4243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7318 2.5383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5314 3.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8599 2.9609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4597 4.1019 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2955 4.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6419 4.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2414 5.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0683 6.0878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8587 5.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1758 7.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5420 6.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0028 4.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1015 7.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4479 7.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4852 6.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2390 4.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8564 4.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3892 8.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4956 7.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2955 8.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8449 5.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0603 7.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3469 3.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9551 3.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2966 8.4063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7509 8.9097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8061 5.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0039 7.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1643 2.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6022 9.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3545 6.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2901 2.0444 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9730 10.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5187 9.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2695 10.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8152 10.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2043 11.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 2 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 14 7 1 0 0 0 0 8 15 1 0 0 0 0 8 16 2 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 2 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 17 25 2 0 0 0 0 19 26 1 0 0 0 0 20 27 2 0 0 0 0 24 28 1 0 0 0 0 24 29 2 0 0 0 0 26 30 1 0 0 0 0 26 31 1 1 0 0 0 27 32 1 0 0 0 0 28 33 2 0 0 0 0 29 34 1 0 0 0 0 30 35 1 0 0 0 0 33 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 1 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 6 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 6 0 0 0 51 53 1 0 0 0 0 54 53 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 55 57 2 0 0 0 0 55 58 1 0 0 0 0 56 59 2 0 0 0 0 60 56 1 0 0 0 0 57 61 1 0 0 0 0 58 62 1 0 0 0 0 58 63 2 0 0 0 0 59 64 1 0 0 0 0 60 65 1 0 0 0 0 60 66 1 0 0 0 0 61 67 1 0 0 0 0 61 68 2 0 0 0 0 62 69 2 0 0 0 0 63 70 1 0 0 0 0 64 71 1 0 0 0 0 64 72 2 0 0 0 0 67 73 2 0 0 0 0 68 74 1 0 0 0 0 69 75 1 0 0 0 0 71 76 1 0 0 0 0 73 77 1 0 0 0 0 75 78 1 0 0 0 0 76 79 1 0 0 0 0 76 80 2 0 0 0 0 79 81 2 0 0 0 0 80 82 1 0 0 0 0 81 83 1 0 0 0 0 5 7 1 0 0 0 0 18 25 1 0 0 0 0 21 27 1 0 0 0 0 34 36 2 0 0 0 0 57 59 1 0 0 0 0 70 75 2 0 0 0 0 74 77 2 0 0 0 0 82 83 2 0 0 0 0 M END > C66H68CaF2N4O10 > 1155.36 > 134523-03-8 > ATORVASTATIN CALCIUM $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0999 V2000 M END > 0 > 12650-69-0 > MUPIROCIN CALCIUM $$$$ -- StrEd -- 57 62 0 0 1 0 0 0 0 0999 V2000 0.2351 -1.6747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1581 -1.1491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2351 -2.7382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6693 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2351 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0445 -1.6747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1581 -0.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6693 -3.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1581 -3.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5740 -1.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6021 -0.2627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9368 -1.1491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0445 -2.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0445 -0.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0445 0.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5740 -2.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9198 -4.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3699 -4.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9368 -0.0733 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9024 -1.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9186 -2.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4481 -3.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8841 0.1835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4771 -0.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3036 -2.7382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1592 1.1370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4918 -0.5806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3036 -1.7052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1777 -3.2272 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1310 1.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3953 1.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0004 1.9926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1777 -1.2162 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0333 -2.7382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1777 -4.2296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4306 2.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0456 -1.7173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1777 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9074 -3.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4024 2.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9259 -1.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3342 0.2629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6530 3.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9259 -0.2810 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9685 4.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6371 3.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7692 0.2324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0456 0.2446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7692 1.2836 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6371 -0.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0456 1.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9074 1.7726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6188 1.7849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9074 2.8850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1581 -2.0352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2351 -3.6732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9186 0.7580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 1 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 6 0 0 0 16 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 25 22 1 1 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 1 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 29 35 1 6 0 0 0 30 36 1 0 0 0 0 33 37 1 0 0 0 0 33 38 1 1 0 0 0 34 39 1 1 0 0 0 36 40 1 0 0 0 0 37 41 1 6 0 0 0 38 42 1 0 0 0 0 40 43 2 0 0 0 0 44 41 1 1 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 44 47 1 0 0 0 0 44 48 1 0 0 0 0 47 49 1 0 0 0 0 47 50 1 6 0 0 0 48 51 1 0 0 0 0 49 52 1 0 0 0 0 49 53 1 1 0 0 0 52 54 1 1 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 15 19 1 0 0 0 0 23 24 1 1 0 0 0 34 37 1 0 0 0 0 51 52 1 0 0 0 0 2 55 1 6 0 0 0 3 56 1 6 0 0 0 19 57 1 1 0 0 0 M END > C41H68O13 > 768.98 > 11028-00-5 > BACOSIDE A $$$$ -- StrEd -- 33 33 0 0 0 0 0 0 0 0999 V2000 -2.5780 0.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5780 -0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7236 1.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4472 1.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4472 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7236 -0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7236 2.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3126 0.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3126 -0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7236 -1.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8691 2.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 2.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8581 3.7786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 1.3001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8876 0.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8581 0.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8876 -0.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8581 -0.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 -0.7254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8434 -2.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7236 -1.7493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8581 -3.2262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5817 -2.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4472 -1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5817 -3.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3126 -2.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4472 -0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4361 -3.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7236 -3.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3054 -3.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1451 2.0661 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1968 0.8397 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 11 7 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 14 12 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 31 2 0 0 0 0 8 9 2 0 0 0 0 18 19 1 0 0 0 0 29 31 1 0 0 0 0 M END > C24H35Cl2N3O4 > 500.47 > 95635-55-5 > RANOLAZINE DIHYDROCHLORIDE $$$$ -- StrEd -- 26 27 0 0 1 0 0 0 0 0999 V2000 -0.8640 -1.7513 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8640 -2.7486 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7260 -1.2443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -1.2443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7260 -3.2514 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0022 -3.2514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6005 -1.7513 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0022 -0.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6005 -2.7486 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7260 -4.2527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4625 -1.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8641 0.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 0.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4625 -3.2514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3246 -1.7387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8641 1.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 1.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 1.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7345 1.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7260 1.7513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7345 2.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7260 2.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5964 3.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4584 2.7358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5964 4.2527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3246 3.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 7 11 1 1 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 6 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 7 9 1 0 0 0 0 17 18 2 0 0 0 0 M END > C17H22O9 > 370.36 > LINUSITARNARIN $$$$ -- StrEd -- 39 42 0 0 1 0 0 0 0 0999 V2000 -3.1554 1.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1554 0.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0691 0.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0691 2.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4420 0.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4420 1.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9542 0.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2844 2.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3271 0.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9542 1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2855 1.9346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5997 0.4211 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5997 2.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2570 -0.9924 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2570 -1.9775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2855 0.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0994 -0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9988 -1.9775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9845 -0.9924 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0851 -2.4629 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5997 -0.5211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3420 2.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0691 3.4765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0691 -0.5070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8252 0.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6562 3.0482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2844 3.4622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3130 -0.5070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9709 2.7483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -0.5211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8555 -2.4914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8252 2.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7103 1.7061 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.8252 -0.5070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0994 -3.4765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7103 1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7103 0.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 1.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6817 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 10 2 0 0 0 0 8 1 2 0 0 0 0 9 2 2 0 0 0 0 10 4 1 0 0 0 0 11 13 1 0 0 0 0 12 5 1 0 0 0 0 13 6 1 0 0 0 0 14 21 1 1 0 0 0 15 14 1 0 0 0 0 16 11 1 0 0 0 0 17 14 1 0 0 0 0 18 19 1 0 0 0 0 19 17 1 0 0 0 0 20 15 1 0 0 0 0 12 21 1 6 0 0 0 22 11 1 0 0 0 0 23 4 2 0 0 0 0 24 3 2 0 0 0 0 25 7 1 0 0 0 0 26 22 2 0 0 0 0 27 8 1 0 0 0 0 28 9 1 0 0 0 0 11 29 1 6 0 0 0 19 30 1 6 0 0 0 18 31 1 6 0 0 0 32 10 1 0 0 0 0 34 25 1 0 0 0 0 20 35 1 6 0 0 0 36 32 2 0 0 0 0 37 36 1 0 0 0 0 38 22 1 0 0 0 0 39 34 1 0 0 0 0 9 5 1 0 0 0 0 7 3 1 0 0 0 0 16 12 1 0 0 0 0 37 25 2 0 0 0 0 20 18 1 0 0 0 0 M END > C27H30ClNO10 > 563.99 > 20830-81-3 > DAUNORUBICIN HYDROCHLORIDE $$$$ -- StrEd -- 57 60 0 0 1 0 0 0 0 0999 V2000 2.9094 -0.7133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9094 0.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6021 -1.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3853 -1.5246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3289 0.1818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0982 0.6714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5316 0.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7697 2.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2595 -2.4199 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6648 -1.3707 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3077 0.1818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1190 0.6434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8187 -3.4411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9233 -2.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 2.5179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9233 -1.1049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6929 1.8045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3077 -0.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0707 -2.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0982 1.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9933 -3.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0427 1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9443 0.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8675 3.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7767 -2.4899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5176 -1.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4341 -3.6508 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7348 3.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4335 -3.6508 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8820 2.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8048 0.6714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6021 -0.1537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5316 1.5806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1401 -2.5738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4341 -2.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1960 -3.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0707 -3.8327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9582 -0.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9933 -4.8397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6995 0.7275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5176 -2.2241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0427 0.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3014 2.3080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8820 -2.4338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1543 -1.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3289 -0.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3428 -3.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3432 -2.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4339 -2.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1821 3.6927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5599 -1.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9725 4.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3153 0.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5599 -1.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3153 -0.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3920 4.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2871 4.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 10 3 1 6 0 0 0 4 3 1 0 0 0 0 6 5 1 1 0 0 0 6 2 1 0 0 0 0 7 5 1 0 0 0 0 8 20 1 0 0 0 0 9 4 1 6 0 0 0 10 1 1 0 0 0 0 11 7 1 0 0 0 0 11 12 1 6 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 38 1 0 0 0 0 17 8 2 0 0 0 0 18 11 1 0 0 0 0 19 9 1 0 0 0 0 20 6 1 0 0 0 0 21 36 1 0 0 0 0 22 42 1 0 0 0 0 23 12 1 0 0 0 0 24 8 1 0 0 0 0 25 14 1 0 0 0 0 26 18 1 0 0 0 0 27 35 1 0 0 0 0 28 24 2 0 0 0 0 29 27 1 0 0 0 0 30 22 2 0 0 0 0 31 2 2 0 0 0 0 32 3 2 0 0 0 0 33 7 2 0 0 0 0 34 14 2 0 0 0 0 35 9 1 0 0 0 0 36 47 1 0 0 0 0 37 19 2 0 0 0 0 38 23 1 0 0 0 0 39 21 2 0 0 0 0 40 23 2 0 0 0 0 41 26 2 0 0 0 0 42 53 1 0 0 0 0 43 22 1 0 0 0 0 44 19 1 0 0 0 0 45 1 1 0 0 0 0 46 26 1 0 0 0 0 47 29 1 0 0 0 0 48 10 1 0 0 0 0 49 45 1 0 0 0 0 50 24 1 0 0 0 0 51 25 1 0 0 0 0 52 28 1 0 0 0 0 53 55 1 0 0 0 0 54 51 1 0 0 0 0 55 54 1 0 0 0 0 56 50 2 0 0 0 0 57 56 1 0 0 0 0 48 49 1 0 0 0 0 15 28 1 0 0 0 0 52 57 2 0 0 0 0 25 13 1 1 0 0 0 M END > C35H49N11O9S2 > 831.97 > 148031-34-9 > EPTIFIBATIDE $$$$ -- StrEd -- 29 31 0 0 1 0 0 0 0 0999 V2000 3.0349 2.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0349 1.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1628 3.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1628 1.2502 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3006 2.7527 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8971 3.2519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3006 1.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1628 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 3.2519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 -1.7496 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4286 -1.2504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2958 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 -2.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4286 -0.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3006 -1.2504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3006 -3.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1628 -2.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3006 -0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1628 -1.7496 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2958 1.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4286 -3.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1679 -0.2521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2958 -1.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2958 -2.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0349 -1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0301 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1679 -1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 -0.7513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 8 1 6 0 0 0 5 7 1 0 0 0 0 6 1 2 0 0 0 0 7 4 1 0 0 0 0 5 9 1 1 0 0 0 1 3 1 0 0 0 0 11 10 1 0 0 0 0 12 14 1 0 0 0 0 13 10 1 0 0 0 0 11 14 1 6 0 0 0 15 10 1 0 0 0 0 16 13 1 0 0 0 0 17 19 1 0 0 0 0 15 18 1 1 0 0 0 19 15 1 0 0 0 0 20 12 2 0 0 0 0 21 13 2 0 0 0 0 22 12 1 0 0 0 0 23 11 1 0 0 0 0 24 21 1 0 0 0 0 19 25 1 1 0 0 0 26 22 1 0 0 0 0 22 27 1 1 0 0 0 28 26 1 0 0 0 0 10 29 1 1 0 0 0 16 17 2 0 0 0 0 23 24 1 0 0 0 0 18 8 1 0 0 0 0 M END > C23H34O5 > 390.52 > 73573-88-3 > MEVASTATIN $$$$ -- StrEd -- 20 18 0 0 0 0 0 0 0 0999 V2000 2.2700 0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4061 0.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2700 -0.8119 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.1148 0.8429 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.1072 -0.1447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5537 0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1148 -1.3018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2700 -1.8379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4061 -1.2825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9790 1.4022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1148 1.8379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9790 0.3490 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.2950 0.8429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1474 0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2950 1.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9999 0.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8562 0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7127 0.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5652 0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5652 0.3490 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 2 0 0 0 0 4 10 1 0 0 0 0 4 11 2 0 0 0 0 4 12 1 0 0 0 0 13 6 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > C9H22NNaO7P2 > 341.21 > 138926-19-9 > IBANDRONATE SODIUM $$$$ -- StrEd -- 26 27 0 0 1 0 0 0 0 0999 V2000 -2.2397 -0.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2397 -1.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1058 0.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3739 0.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4306 -1.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0490 -1.6697 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0194 0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2104 1.4129 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5077 -0.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7399 -2.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4797 -1.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7400 -2.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6886 0.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2274 -0.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1885 1.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 0.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2245 -0.0816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0903 0.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2245 -1.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9564 -0.0816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0906 -1.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9564 -1.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8225 0.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6886 -0.0816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8225 1.4181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.6207 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 17 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 6 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 10 12 2 0 0 0 0 13 15 2 0 0 0 0 21 22 1 0 0 0 0 1 2 1 0 0 0 0 M END > C20H26ClNO2S2 > 412.02 > 145821-59-6 > TIAGABINE HCL $$$$ -- StrEd -- 24 26 0 0 0 0 0 0 0 0999 V2000 2.5843 2.0757 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8812 -0.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7446 -1.3897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8812 0.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0414 -1.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 1.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7090 -1.4134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0414 0.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0574 1.2006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0757 2.9273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7446 0.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8337 -0.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 0.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8456 2.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0414 -2.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8337 0.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0414 1.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5961 -0.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7090 -2.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5961 0.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4595 2.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8219 -2.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4595 0.5736 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5724 -2.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 2 2 0 0 0 0 4 8 1 0 0 0 0 5 2 1 0 0 0 0 1 6 1 0 0 0 0 7 12 1 0 0 0 0 8 16 1 0 0 0 0 9 1 2 0 0 0 0 10 1 2 0 0 0 0 11 4 2 0 0 0 0 12 5 2 0 0 0 0 13 6 1 0 0 0 0 14 6 2 0 0 0 0 15 5 1 0 0 0 0 16 13 2 0 0 0 0 17 14 1 0 0 0 0 18 3 1 0 0 0 0 19 7 2 0 0 0 0 20 11 1 0 0 0 0 21 1 1 0 0 0 0 22 15 2 0 0 0 0 23 20 1 0 0 0 0 24 19 1 0 0 0 0 17 8 2 0 0 0 0 20 18 2 0 0 0 0 22 19 1 0 0 0 0 M END > C18H15ClN2O2S > 358.85 > 202409-33-4 > ETORICOXIB $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0999 V2000 M END > 0 > NEPHAZOLINE HCL $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0999 V2000 M END > 0 > STYPTYSAT $$$$ -- StrEd -- 24 24 0 0 1 0 0 0 0 0999 V2000 3.4965 1.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 1.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4965 0.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3555 1.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7736 1.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 -0.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2190 1.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7736 0.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0779 1.7467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2190 0.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9244 -0.2282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0655 0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8176 -0.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6427 0.2376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5645 -0.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4235 0.2621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3457 -0.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4235 1.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2043 0.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3310 -1.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0779 -0.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2043 -1.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0779 -1.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4733 1.2907 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 1 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 6 8 2 0 0 0 0 22 23 2 0 0 0 0 M END > C18H22ClNO4 > 351.83 > 178600-17-4 > 4-[2-[[(2R)-2-HYDROXY-2-PHENYLETHYL]AMINO]ETHOXY]-BENZENEACETIC ACID HYDROCHLORIDE $$$$ -- StrEd -- 64 72 0 0 0 0 0 0 0 0999 V2000 4.2882 0.3685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7009 -0.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8704 -0.5715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3150 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8704 1.0304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8424 -0.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6794 1.1374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7609 0.8385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7609 -0.1765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2709 0.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7078 -0.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7078 -1.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8424 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0747 -1.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3032 -0.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4378 -0.7531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5728 -2.2593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4232 -2.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5288 -1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4378 -1.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4405 -1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8424 -2.2593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2924 0.7423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1790 -0.7423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7621 -0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0574 1.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1148 0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6781 0.2296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0774 -1.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7997 -2.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4539 -1.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5728 -0.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8062 -2.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0839 -0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7078 1.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0679 -1.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1467 1.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7647 -3.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5728 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3032 -2.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7768 -0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2709 -1.3404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0959 1.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1040 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9906 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7944 2.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1801 1.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0121 0.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1363 2.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4098 -2.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7582 -3.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6781 1.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2683 -1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8717 2.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9798 2.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8771 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5698 2.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7621 -2.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9906 2.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8771 1.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8664 1.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6086 3.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8664 2.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7663 -2.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 19 1 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 7 2 0 0 0 0 9 2 2 0 0 0 0 10 1 1 0 0 0 0 11 6 1 0 0 0 0 12 11 1 0 0 0 0 13 6 2 0 0 0 0 14 2 1 0 0 0 0 15 16 1 0 0 0 0 20 16 1 0 0 0 0 17 12 1 0 0 0 0 18 14 1 0 0 0 0 19 31 1 0 0 0 0 20 17 1 0 0 0 0 21 18 1 0 0 0 0 22 12 2 0 0 0 0 23 15 1 0 0 0 0 24 15 2 0 0 0 0 25 10 1 0 0 0 0 10 26 1 0 0 0 0 27 10 1 0 0 0 0 28 4 1 0 0 0 0 29 21 2 0 0 0 0 30 21 1 0 0 0 0 31 33 1 0 0 0 0 32 11 2 0 0 0 0 33 30 2 0 0 0 0 34 29 1 0 0 0 0 35 13 1 0 0 0 0 36 14 2 0 0 0 0 37 23 1 0 0 0 0 38 18 2 0 0 0 0 39 32 1 0 0 0 0 40 20 1 0 0 0 0 41 25 1 0 0 0 0 42 25 2 0 0 0 0 43 26 1 0 0 0 0 44 27 2 0 0 0 0 45 27 1 0 0 0 0 46 26 2 0 0 0 0 47 28 1 0 0 0 0 48 37 1 0 0 0 0 49 37 1 0 0 0 0 50 36 1 0 0 0 0 51 38 1 0 0 0 0 52 47 1 0 0 0 0 53 41 2 0 0 0 0 54 43 2 0 0 0 0 55 44 1 0 0 0 0 56 45 2 0 0 0 0 57 46 1 0 0 0 0 58 42 1 0 0 0 0 59 49 1 0 0 0 0 60 48 1 0 0 0 0 61 55 2 0 0 0 0 62 54 1 0 0 0 0 63 60 1 0 0 0 0 64 58 2 0 0 0 0 9 8 1 0 0 0 0 61 56 1 0 0 0 0 62 57 2 0 0 0 0 64 53 1 0 0 0 0 50 51 2 0 0 0 0 34 31 2 0 0 0 0 13 5 1 0 0 0 0 39 35 2 0 0 0 0 63 59 1 0 0 0 0 M END > C52H48N6O6 > 852.99 > 170791-09-0 > TRITYL CANDESARTAN CILEXETIL $$$$ -- StrEd -- 46 48 0 0 0 0 0 0 0 0999 V2000 3.0968 1.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5968 0.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0966 1.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5968 1.9390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5970 0.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0968 -0.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5963 1.9390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5963 0.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0968 2.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5970 1.9390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0973 -0.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5968 -1.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0966 2.8065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5961 1.9390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5961 0.2097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0966 -0.6578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5968 3.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0973 2.8065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0973 1.0715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5970 -1.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0974 -0.6578 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0961 -0.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0974 2.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5975 -1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5975 0.2097 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8701 -0.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2461 -1.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0027 -1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5773 -1.1041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5434 -0.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2509 -1.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2168 -1.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9242 -2.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4758 -0.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6652 -2.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8904 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4419 -0.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7686 0.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3726 -3.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5975 -2.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7007 0.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0273 1.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3396 -3.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9935 1.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8382 -2.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8494 3.4025 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 2 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 15 22 1 0 0 0 0 18 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 29 26 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 32 31 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 37 2 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 36 40 2 0 0 0 0 37 41 1 0 0 0 0 38 42 2 0 0 0 0 39 43 2 0 0 0 0 41 44 2 0 0 0 0 9 13 1 0 0 0 0 12 20 2 0 0 0 0 40 43 1 0 0 0 0 42 44 1 0 0 0 0 29 45 1 0 0 0 0 M END > C36H42ClN3O6 > 648.2 > 100427-27-8 > LERCANIDIPINE HCL $$$$ -- StrEd -- 68 75 0 0 1 0 0 0 0 0999 V2000 -1.2964 2.8342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1720 -1.7085 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9874 -3.3293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0720 3.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9874 -2.2488 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3466 -3.3293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6179 -1.4932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3466 -2.2488 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2278 -0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1720 -3.8645 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3673 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2472 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2021 4.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8874 2.7339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6079 0.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8918 0.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5512 -1.7085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6763 2.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0275 4.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4427 -4.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1224 1.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4929 3.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7170 -0.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5211 3.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1720 -4.9450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5512 -3.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8423 4.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5515 -5.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7511 -0.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1732 -3.3544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2742 -3.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8715 1.0132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9577 -5.3954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2472 5.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5512 -5.5806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1116 -4.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6483 -1.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2742 -2.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3731 -4.3600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 2.4587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5226 2.0786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4026 5.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3731 3.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8617 -6.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8098 1.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7633 -5.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4434 1.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2761 -4.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2882 5.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7633 4.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1222 -2.8739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8228 -2.6239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2466 5.5204 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 0.1190 5.6906 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5412 4.2446 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6261 6.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2366 4.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0843 4.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7245 6.7961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0900 5.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7352 5.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3544 3.9996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2638 -0.9429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2712 -0.0886 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2638 -0.0886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2783 -0.0886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2712 0.9040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2712 -1.0807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33 20 2 0 0 0 0 34 27 1 0 0 0 0 35 28 2 0 0 0 0 6 36 1 6 0 0 0 7 37 1 0 0 0 0 17 38 1 0 0 0 0 39 20 1 0 0 0 0 40 18 1 0 0 0 0 41 21 1 0 0 0 0 42 19 1 0 0 0 0 43 22 1 0 0 0 0 44 28 1 0 0 0 0 45 40 1 0 0 0 0 46 39 1 0 0 0 0 47 41 1 0 0 0 0 48 36 1 0 0 0 0 49 42 2 0 0 0 0 50 43 2 0 0 0 0 8 51 1 6 0 0 0 5 52 1 1 0 0 0 11 9 2 0 0 0 0 19 22 2 0 0 0 0 5 7 1 0 0 0 0 49 50 1 0 0 0 0 17 29 1 0 0 0 0 3 10 1 0 0 0 0 26 31 2 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 2 1 0 0 0 0 9 15 1 0 0 0 0 10 6 1 0 0 0 0 53 57 1 6 0 0 0 54 58 1 0 0 0 0 56 54 1 0 0 0 0 57 55 1 0 0 0 0 58 55 1 0 0 0 0 54 59 1 1 0 0 0 60 54 1 0 0 0 0 61 60 1 0 0 0 0 55 62 1 1 0 0 0 53 56 1 0 0 0 0 34 53 1 0 0 0 0 55 24 1 0 0 0 0 11 16 1 0 0 0 0 12 1 1 0 0 0 0 13 4 2 0 0 0 0 14 4 1 0 0 0 0 15 21 2 0 0 0 0 16 12 2 0 0 0 0 17 8 1 0 0 0 0 1 18 1 1 0 0 0 19 13 1 0 0 0 0 20 3 1 0 0 0 0 21 12 1 0 0 0 0 22 14 1 0 0 0 0 2 23 1 1 0 0 0 24 1 1 0 0 0 0 10 25 1 1 0 0 0 26 6 1 0 0 0 0 27 13 1 0 0 0 0 28 25 1 0 0 0 0 37 63 2 0 0 0 0 29 23 1 0 0 0 0 3 30 1 1 0 0 0 31 38 1 0 0 0 0 32 18 2 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 64 67 2 0 0 0 0 64 68 2 0 0 0 0 M END > C46H58N4O14S > 923.05 > 2068-78-2 > VINCRISTINE SULFATE $$$$ -- StrEd -- 93 90 0 0 1 0 0 0 0 0999 V2000 2.1659 0.3612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1659 -0.6434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0289 0.3612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9078 1.8677 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0291 1.8677 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.9078 0.8632 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7710 3.3743 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.3028 -1.1457 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0291 0.8632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3028 0.8632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1657 0.8632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1657 1.8677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4396 -0.6434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0289 2.3700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4396 0.3612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0291 -1.1457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7710 2.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0289 -0.6276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9078 -0.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7710 -1.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3025 0.3612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1345 -1.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6410 2.6367 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0334 2.0091 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.4458 4.0964 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.7440 3.5314 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.1659 2.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9078 3.8766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4393 0.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9078 0.3612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6341 -0.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3025 -0.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7710 0.3612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6341 0.3612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2394 -3.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3762 -4.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3028 -2.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4236 -1.1299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0289 3.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6341 0.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4973 0.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7014 4.1276 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -7.2978 3.5157 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 4.7710 2.6840 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 5.0537 2.0091 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -2.1814 3.8766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3605 1.8677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1499 -2.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3605 0.8632 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.2394 -2.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5130 -3.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5130 -1.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4396 -2.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4973 2.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3182 3.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2237 0.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2868 -2.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3762 -2.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6341 -4.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3762 -0.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4551 -3.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5130 -4.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0291 -2.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7710 -2.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8024 -0.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6499 -3.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6341 -2.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9078 -2.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2237 -0.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6656 -1.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0289 -3.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2868 -3.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7710 -3.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5130 -2.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1659 -3.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3028 -4.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6341 -2.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7710 -2.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5130 -2.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3762 -2.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2394 -1.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3762 -1.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5130 -0.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9078 -3.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7710 -4.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2394 -2.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0291 -4.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1657 -4.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9078 -4.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9078 -2.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3762 -3.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1659 -2.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9550 -1.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 11 1 0 0 0 0 4 14 1 0 0 0 0 5 9 1 0 0 0 0 6 3 1 0 0 0 0 7 17 1 0 0 0 0 8 2 1 0 0 0 0 1 9 1 6 0 0 0 10 1 1 0 0 0 0 11 21 1 1 0 0 0 12 11 1 0 0 0 0 13 15 1 0 0 0 0 14 12 1 0 0 0 0 15 10 1 0 0 0 0 2 16 1 6 0 0 0 4 17 1 6 0 0 0 3 18 1 6 0 0 0 19 16 1 0 0 0 0 20 19 1 0 0 0 0 21 29 1 0 0 0 0 22 18 1 0 0 0 0 5 23 1 0 0 0 0 24 5 1 0 0 0 0 7 25 1 0 0 0 0 26 7 1 0 0 0 0 27 5 2 0 0 0 0 28 7 2 0 0 0 0 15 29 1 1 0 0 0 30 19 2 0 0 0 0 31 20 1 0 0 0 0 32 22 2 0 0 0 0 6 33 1 1 0 0 0 34 31 2 0 0 0 0 35 36 2 0 0 0 0 36 51 1 0 0 0 0 8 37 1 1 0 0 0 13 38 1 6 0 0 0 14 39 1 1 0 0 0 40 33 1 0 0 0 0 41 40 1 0 0 0 0 46 39 1 0 0 0 0 49 47 1 1 0 0 0 48 22 1 0 0 0 0 49 41 1 0 0 0 0 50 35 1 0 0 0 0 51 59 1 0 0 0 0 52 31 1 0 0 0 0 53 37 1 0 0 0 0 54 47 1 0 0 0 0 55 46 1 0 0 0 0 56 49 1 0 0 0 0 57 48 1 0 0 0 0 58 50 1 0 0 0 0 59 73 1 0 0 0 0 60 52 1 0 0 0 0 61 53 1 0 0 0 0 62 66 1 0 0 0 0 63 68 1 0 0 0 0 64 67 1 0 0 0 0 65 70 1 0 0 0 0 66 85 1 0 0 0 0 67 74 1 0 0 0 0 68 78 1 0 0 0 0 69 56 1 0 0 0 0 70 83 1 0 0 0 0 71 88 1 0 0 0 0 72 57 1 0 0 0 0 73 89 1 0 0 0 0 74 58 1 0 0 0 0 75 76 1 0 0 0 0 76 61 1 0 0 0 0 77 79 1 0 0 0 0 78 77 1 0 0 0 0 79 80 1 0 0 0 0 80 86 1 0 0 0 0 81 60 1 0 0 0 0 82 69 1 0 0 0 0 83 82 1 0 0 0 0 84 87 1 0 0 0 0 85 84 1 0 0 0 0 86 81 1 0 0 0 0 87 75 1 0 0 0 0 88 72 1 0 0 0 0 89 71 1 0 0 0 0 90 64 1 0 0 0 0 91 62 1 0 0 0 0 92 63 1 0 0 0 0 93 65 1 0 0 0 0 13 8 1 0 0 0 0 6 4 1 0 0 0 0 M END > C66H122N2Na4O19P2 > 1401.6 > 185955-34-4 > ERITORAN $$$$ -- StrEd -- 20 22 0 0 0 0 0 0 0 0999 V2000 0.8541 -1.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8541 -0.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0108 -1.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7191 -1.7191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8758 -1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7191 0.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0108 0.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8758 -0.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5841 -1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5841 -0.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6326 -1.8921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2270 -2.6922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2217 -2.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4490 -1.6758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5841 1.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7299 1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0108 1.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8758 1.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5733 2.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4490 1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 2 1 0 0 0 0 8 5 1 0 0 0 0 9 4 1 0 0 0 0 10 9 1 0 0 0 0 11 5 1 0 0 0 0 12 3 1 0 0 0 0 13 12 2 0 0 0 0 14 9 2 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 7 1 0 0 0 0 18 17 1 0 0 0 0 19 15 1 0 0 0 0 20 15 1 0 0 0 0 10 6 2 0 0 0 0 11 13 1 0 0 0 0 7 8 2 0 0 0 0 M END > C16H14O4 > 270.285 > LANATIN $$$$ -- StrEd -- 15 17 0 0 0 0 0 0 0 0999 V2000 -0.0540 -0.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9173 -0.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8094 -0.9712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7805 -0.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8094 1.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9173 1.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7805 0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6726 -0.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6726 0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5359 -1.1439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1331 -1.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1259 -2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5359 -0.9280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9173 2.0503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 2 1 0 0 0 0 8 5 1 0 0 0 0 9 4 1 0 0 0 0 10 9 1 0 0 0 0 11 5 1 0 0 0 0 12 3 1 0 0 0 0 13 12 2 0 0 0 0 14 9 2 0 0 0 0 15 7 1 0 0 0 0 6 10 2 0 0 0 0 13 11 1 0 0 0 0 7 8 2 0 0 0 0 M END > C11H6O4 > 202.166 > ISOBERGAPTOL $$$$ -- StrEd -- 14 15 0 0 0 0 0 0 0 0999 V2000 -0.0407 -0.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2902 0.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 -0.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6080 -0.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4950 1.4956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2802 1.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3196 0.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6374 -0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5981 -0.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9289 0.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6353 -0.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2545 -1.3827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2446 -1.4956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2446 -1.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 6 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 5 7 1 0 0 0 0 9 10 1 0 0 0 0 M END > C11H14N2O > 190.245 > 608-07-1 > 5-METHOXYTRYPTAMINE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0999 V2000 -1.7466 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0286 0.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5785 -0.7033 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8015 -0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0373 0.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3827 -0.0926 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0414 0.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8954 -0.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6636 0.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6144 0.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7912 -0.8415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3827 0.7835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 5 6 1 0 0 0 0 M END > C8H14O2S2 > 206.33 > 1077-28-7 > DL-ALPHA-LIPOIC ACID $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0999 V2000 -1.7466 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0286 0.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5785 -0.7033 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8015 -0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0373 0.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3827 -0.0926 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0414 0.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8954 -0.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6636 0.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6144 0.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7912 -0.8415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3827 0.7835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 5 6 1 0 0 0 0 M END > C8H15NOS2 > 205.345 > 3206-73-3 > DL-6,8-THIOCTAMIDE $$$$ -- StrEd -- 12 11 0 0 0 0 0 0 0 0999 V2000 -0.2624 0.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4911 0.7968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2061 0.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0818 -0.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4348 0.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2027 0.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4613 -0.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1291 1.4805 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 -1.4805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8571 -1.1676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6178 -0.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 1.1146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 M END > C7H13NO3S > 191.251 > 59-53-0 > N-ACETYL-DL-PENICILLAMINE $$$$ -- StrEd -- 9 8 0 0 0 0 0 0 0 0999 V2000 -0.0169 0.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9105 -0.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8141 -0.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0289 1.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7125 -0.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5897 0.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3781 -1.0285 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7611 -1.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 0.1734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 2 0 0 0 0 M END > C5H11NO2S > 149.214 > 52-66-4 > DL-PENICILLAMINE $$$$ -- StrEd -- 34 37 0 0 1 0 0 0 0 0999 V2000 -0.5467 -0.2478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4225 0.2480 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3104 0.2618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5374 -1.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2844 -0.2478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4366 1.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2966 1.2673 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2557 -0.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4225 -1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2844 -1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1511 0.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2844 0.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5746 1.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2466 1.5731 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4772 2.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8303 0.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1511 -1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0268 -0.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5663 2.5325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0268 -1.2535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5254 2.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8943 3.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8979 -1.7678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1834 1.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8979 -2.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1518 2.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0360 -3.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7737 -3.2738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7866 1.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4206 0.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7737 1.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5608 0.7439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4132 -0.7484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3245 -0.7344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 1 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 1 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 6 0 0 0 20 23 1 1 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 29 26 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 7 13 1 0 0 0 0 9 10 2 0 0 0 0 14 16 1 1 0 0 0 18 20 1 0 0 0 0 1 32 1 1 0 0 0 2 33 1 6 0 0 0 3 34 1 6 0 0 0 M END > C29H48O2 > 428.7 > 604-35-3 > CHOLESTERYL ACETATE $$$$ -- StrEd -- 40 43 0 0 1 0 0 0 0 0999 V2000 0.6852 2.0555 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1837 2.5401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5430 2.5570 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7074 1.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 2.0334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2062 3.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5430 3.5653 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4846 2.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1837 0.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 1.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8938 2.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 3.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6409 4.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4846 3.8718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0529 3.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8938 0.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7686 2.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8132 4.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7686 1.0026 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7769 5.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1335 5.5819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6433 0.4346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4344 4.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5987 -0.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4205 4.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4565 -1.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7239 -1.0251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0556 3.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4565 -2.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6820 2.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0189 3.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3088 -2.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3088 -3.5653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1611 -4.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1611 -5.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0189 -5.5819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6627 3.0416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5430 1.5764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1954 1.5549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5349 4.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 1 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 6 0 0 0 19 22 1 1 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 28 25 1 0 0 0 0 26 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 7 13 1 0 0 0 0 9 10 2 0 0 0 0 14 15 1 1 0 0 0 17 19 1 0 0 0 0 1 37 1 1 0 0 0 3 38 1 6 0 0 0 2 39 1 6 0 0 0 1 2 1 0 0 0 0 7 40 1 1 0 0 0 M END > C35H60O2 > 512.86 > 1182-42-9 > CHOLESTERYL CAPRYLATE $$$$ -- StrEd -- 41 44 0 0 1 0 0 0 0 0999 V2000 0.6887 2.5566 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1810 3.0352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5408 3.0586 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7062 1.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0390 2.5332 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2044 4.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5408 4.0741 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4805 2.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 1.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0390 1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8913 3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0390 3.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6419 4.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4805 4.3778 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0468 3.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8913 1.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7668 2.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8074 5.3410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7668 1.5060 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7762 5.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1305 6.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6482 0.9397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4300 4.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6017 -0.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4166 4.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4537 -0.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7202 -0.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0529 4.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4537 -1.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0160 4.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6794 3.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3060 -2.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3060 -3.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1640 -3.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1640 -4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0160 -5.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0160 -6.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 3.5489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5408 2.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5302 5.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1904 2.0523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 1 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 6 0 0 0 19 22 1 1 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 28 25 1 0 0 0 0 26 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 7 13 1 0 0 0 0 9 10 2 0 0 0 0 14 15 1 1 0 0 0 17 19 1 0 0 0 0 1 38 1 1 0 0 0 3 39 1 6 0 0 0 7 40 1 1 0 0 0 1 2 1 0 0 0 0 2 41 1 6 0 0 0 M END > C36H62O2 > 526.89 > 1182-66-7 > CHOLESTERYL PELARGONATE $$$$ -- StrEd -- 25 28 0 0 1 0 0 0 0 0999 V2000 0.9717 -0.5162 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0993 -0.0442 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8578 -0.0276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9717 -1.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7729 -0.5301 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0911 0.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8578 0.9827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8184 -0.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1187 -2.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7729 -1.5266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6590 -0.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7729 0.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9662 1.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8047 1.3084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9571 1.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4146 0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6590 -2.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5396 -0.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1276 2.2884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5340 -1.5597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4146 -2.0510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9524 0.4748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0993 -1.0517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -0.9965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7674 -2.2884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 1 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 1 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 14 19 1 1 0 0 0 17 20 1 0 0 0 0 20 21 1 6 0 0 0 7 13 1 0 0 0 0 9 10 1 0 0 0 0 14 16 1 0 0 0 0 18 20 1 0 0 0 0 1 22 1 1 0 0 0 2 23 1 6 0 0 0 3 24 1 6 0 0 0 10 25 1 6 0 0 0 M END > C19H32O2 > 292.462 > 1852-53-5 > 3ALPHA,17BETA-DIHYDROXY-5ALPHA-ANDROSTANE $$$$ -- StrEd -- 28 31 0 0 0 0 0 0 0 0999 V2000 -0.0048 -1.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2528 -0.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9728 -1.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9993 -1.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0433 -2.1357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4527 0.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8115 0.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1678 -0.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4592 -2.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4928 -0.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6301 -0.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3557 -2.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4158 0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 1.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3756 1.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8107 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 -2.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4921 -0.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6173 -0.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3500 -2.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1357 0.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9342 2.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9271 2.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3693 1.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9809 -1.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9809 -1.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8949 1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9287 2.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 2 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 4 12 1 0 0 0 0 6 13 2 0 0 0 0 6 14 1 0 0 0 0 7 15 2 0 0 0 0 7 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 11 19 1 0 0 0 0 12 20 2 0 0 0 0 13 21 1 0 0 0 0 14 22 2 0 0 0 0 15 23 1 0 0 0 0 16 24 2 0 0 0 0 17 25 2 0 0 0 0 19 26 2 0 0 0 0 21 27 2 0 0 0 0 23 28 2 0 0 0 0 18 25 1 0 0 0 0 20 26 1 0 0 0 0 22 27 1 0 0 0 0 24 28 1 0 0 0 0 M END > C26H22O2 > 366.46 > 464-72-2 > BENZOPINACOL $$$$ -- StrEd -- 12 13 0 0 0 0 0 0 0 0999 V2000 0.7426 -0.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3419 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1962 0.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1470 -1.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7619 1.3215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3408 0.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1889 1.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0098 -0.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1458 -1.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7452 -0.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9292 -0.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7452 -0.7172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 6 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 5 7 1 0 0 0 0 9 10 1 0 0 0 0 M END > C10H11NO > 161.203 > 526-55-6 > TRYPTOPHOL $$$$ -- StrEd -- 25 28 0 0 1 0 0 0 0 0999 V2000 1.3169 -0.2364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3075 0.7751 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4526 -0.7406 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2658 -0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2564 1.0790 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4526 1.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5016 1.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4118 -0.2459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4526 -1.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8483 0.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0706 1.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0465 2.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4118 0.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2762 -0.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4118 -2.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8818 2.2595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2667 -1.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1437 -0.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1342 -2.2595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0080 -0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9986 -1.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8818 -2.2595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3263 -1.2324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4526 0.2615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4118 -1.2479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 1 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 6 0 0 0 5 12 1 1 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 11 16 3 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 5 10 1 0 0 0 0 8 13 1 0 0 0 0 15 17 1 0 0 0 0 20 21 1 0 0 0 0 1 23 1 6 0 0 0 3 24 1 1 0 0 0 8 25 1 6 0 0 0 M END > C20H24O2 > 296.409 > 57-63-6 > 17ALPHA-ETHYNYLESTRADIOL $$$$ -- StrEd -- 17 17 0 0 1 0 0 0 0 0999 V2000 -0.8631 0.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 0.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 -0.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 0.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 0.4997 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7307 -1.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5983 0.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 -0.4996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7367 0.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5983 -0.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7367 -1.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 0.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7367 1.9924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4688 -1.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 -0.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7367 -1.9924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4688 -1.0022 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 1 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 15 17 1 0 0 0 0 7 10 1 0 0 0 0 M END > C11H12ClNO4 > 257.673 > 1145-56-8 > CHLOROACETYL-L-TYROSINE $$$$ -- StrEd -- 23 26 0 0 1 0 0 0 0 0999 V2000 1.8450 -0.1321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9646 -0.6219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8588 0.8694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7944 -0.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 -0.1156 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9480 -1.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9782 1.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8163 1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9744 1.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 0.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7471 -0.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1060 0.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0839 -2.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1355 2.1243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7773 -1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6359 -0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6579 -2.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5164 -0.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5164 -1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4025 -2.1023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9138 -1.0209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9562 0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0592 -1.0457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 8 14 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 13 15 1 0 0 0 0 18 19 1 0 0 0 0 1 21 1 6 0 0 0 2 22 1 1 0 0 0 5 23 1 6 0 0 0 M END > C18H22O2 > 270.371 > 53-16-7 > ESTRONE $$$$ -- StrEd -- 24 27 0 0 1 0 0 0 0 0999 V2000 0.9519 -0.6094 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0919 -0.1164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8394 -0.1273 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9436 -1.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 -0.6012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1109 0.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8557 0.8670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7843 -0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0671 -2.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7737 -1.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6147 -0.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7545 0.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9957 1.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8172 1.1517 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3869 0.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6504 -2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5023 -0.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1349 2.1049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5023 -1.5544 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3869 -2.0530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9436 0.4724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0754 -1.1079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8476 -1.0833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8520 1.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 1 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 14 18 1 1 0 0 0 16 19 1 0 0 0 0 19 20 1 1 0 0 0 7 13 1 0 0 0 0 9 10 2 0 0 0 0 14 15 1 0 0 0 0 17 19 1 0 0 0 0 1 21 1 1 0 0 0 2 22 1 6 0 0 0 3 23 1 6 0 0 0 7 24 1 1 0 0 0 M END > C19H30O2 > 290.446 > 19793-20-5 > 5-ANDROSTENEDIOL $$$$ -- StrEd -- 26 29 0 0 1 0 0 0 0 0999 V2000 -0.2764 -0.4991 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5921 -1.0038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1246 -0.9766 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2726 0.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4829 -0.4973 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5910 -2.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1350 -1.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9943 -0.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1275 0.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6072 0.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5014 0.4823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4382 -0.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2686 -2.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0171 -2.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8799 -0.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4565 0.8061 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0356 -0.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9154 -1.9606 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7768 1.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7811 -2.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1019 2.5078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7811 1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4962 1.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 0.0048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2825 -1.4972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4757 -1.5175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 18 20 1 1 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 7 13 2 0 0 0 0 10 11 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 1 0 0 0 11 23 1 1 0 0 0 1 2 1 0 0 0 0 2 24 1 1 0 0 0 1 3 1 0 0 0 0 1 25 1 6 0 0 0 1 4 1 0 0 0 0 5 26 1 6 0 0 0 M END > C21H32O2 > 316.48 > 145-13-1 > PREGNENOLONE $$$$ -- StrEd -- 14 15 0 0 0 0 0 0 0 0999 V2000 0.2527 0.0265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7269 0.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9338 0.7606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7461 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3238 -0.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1216 1.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8460 0.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7389 1.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7281 -0.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3226 -1.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3273 -0.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1179 1.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7220 0.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7220 0.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 11 14 1 0 0 0 0 7 9 2 0 0 0 0 12 14 2 0 0 0 0 M END > C11H12N2O > 188.229 > 60-80-0 > ANTIPYRINE $$$$ -- StrEd -- 20 21 0 0 0 0 0 0 0 0999 V2000 -0.3193 -0.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3193 0.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3083 -0.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0104 -1.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3084 0.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0104 1.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9641 -0.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6345 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6386 -2.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6345 -0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9608 0.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6386 2.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9497 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6341 0.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6306 -0.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9499 0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2830 0.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2831 -0.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 0.3539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -0.3539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 13 17 2 0 0 0 0 15 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 M END > C18H20O2 > 268.356 > 56-53-1 > DIETHYLSTILBESTROL $$$$ -- StrEd -- 17 18 0 0 0 0 0 0 0 0999 V2000 0.4886 0.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1628 1.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1629 -0.5656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4709 -0.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8068 1.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8245 1.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1527 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1401 -1.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1349 0.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4708 0.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1325 2.2726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8091 1.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5062 -2.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1172 0.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4531 0.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7813 1.7196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1172 0.0202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 7 10 2 0 0 0 0 9 12 1 0 0 0 0 M END > C12H12N2O3 > 232.239 > 389-08-2 > NALIDIXIC ACID $$$$ -- StrEd -- 16 17 0 0 1 0 0 0 0 0999 V2000 -0.5180 0.0817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4347 0.3878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3255 0.6723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8316 -0.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1754 -0.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6458 1.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1367 0.0867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8317 -0.8625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1280 0.0243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9647 -1.2611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5982 1.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0874 0.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4216 -1.6722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3397 1.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2923 1.3782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2923 1.3065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 1 1 0 0 0 8 13 1 6 0 0 0 9 14 2 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 7 8 1 0 0 0 0 11 14 1 0 0 0 0 M END > C9H13N3O4 > 227.22 > 207121-53-7 > 2'-DEOXYCYTIDINE $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0999 V2000 -0.2469 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2468 -0.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2468 0.8634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2536 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2512 -0.8634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2512 0.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7545 0.8634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7545 -0.8634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7545 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 9 2 0 0 0 0 M END > C5H5N3O > 123.114 > 98-96-4 > PYRAZINAMIDE $$$$ -- StrEd -- 24 25 0 0 1 0 0 0 0 0999 V2000 0.0734 -0.2773 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0838 -0.3702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3463 0.6372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4902 -1.1078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5156 -1.2757 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6775 0.4573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0659 1.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0765 -2.0343 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9339 -2.1212 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5230 -1.3686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6758 0.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0493 1.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8140 2.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6641 -2.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3477 -3.0327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0987 -0.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2575 1.2188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7748 1.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2772 0.0825 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.5426 3.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6596 -2.7747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5320 2.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2575 -0.1784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7794 -0.4092 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 6 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 1 0 0 0 9 15 1 6 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 2 0 0 0 0 14 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 8 9 1 0 0 0 0 20 22 1 0 0 0 0 M END > C14H18N2O8 > 342.31 > 10139-01-2 > 2'-NITROPHENYL-2-ACETAMIDO-2-DEOXY-ALPHA-D-GLUCOPYRANOSIDE $$$$ -- StrEd -- 18 19 0 0 0 0 0 0 0 0999 V2000 0.8823 -0.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8823 0.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0172 -0.4897 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7530 -0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0172 1.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7530 1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8394 -0.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0172 -1.4975 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6238 -0.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8394 0.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6238 0.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7101 -0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7101 1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4975 1.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5838 -0.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5838 0.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4518 1.4975 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.4975 0.1100 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 15 16 2 0 0 0 0 M END > C12H6NNaO4 > 251.174 > 62758-13-8 > RESAZURIN SODIUM SALT $$$$ -- StrEd -- 19 21 0 0 1 0 0 0 0 0999 V2000 0.1300 0.4102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8687 -0.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8453 0.1942 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5242 1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 0.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8775 -1.2483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5899 0.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2424 -0.7139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5228 1.2366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6149 -0.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7565 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4542 0.3547 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2382 -0.6117 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7373 -1.5871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6207 -1.2337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4791 0.2672 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3711 0.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9039 -1.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4791 1.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 1 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 6 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 12 17 1 1 0 0 0 13 18 1 6 0 0 0 17 19 1 0 0 0 0 5 9 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 M END > C10H11ClN4O4 > 286.675 > 2004-06-0 > 6-CHLOROPURINE RIBOSIDE $$$$ -- StrEd -- 19 21 0 0 1 0 0 0 0 0999 V2000 0.1223 0.4092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8725 -0.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8441 0.1932 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5258 1.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7364 0.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8782 -1.2476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5828 0.8497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2304 -0.7218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5203 1.2276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6060 -0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7562 -1.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4524 0.3353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2393 -0.6223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7275 -1.5857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6201 -1.2276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4812 0.2643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3617 0.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9014 -1.3783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4812 1.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 1 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 6 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 12 17 1 1 0 0 0 13 18 1 6 0 0 0 17 19 1 0 0 0 0 5 9 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 M END > C10H13N5O4 > 267.245 > 5536-17-4 > ADENOSINE $$$$ -- StrEd -- 17 18 0 0 1 0 0 0 0 0999 V2000 -0.5171 -0.3777 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4144 -0.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3215 0.1882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8313 -1.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1427 -0.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6607 0.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1418 -0.3913 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8305 -1.3363 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1094 -0.5050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9017 -1.7642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6219 1.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0951 -0.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4289 -2.1378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3477 0.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8575 2.1378 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.3116 0.8976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3116 0.7622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 1 1 0 0 0 8 13 1 6 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 14 17 2 0 0 0 0 7 8 1 0 0 0 0 11 14 1 0 0 0 0 M END > C9H11BrN2O5 > 307.101 > 59-14-3 > 5-BROMO-2'-DEOXYURIDINE $$$$ -- StrEd -- 14 15 0 0 0 0 0 0 0 0999 V2000 0.5621 -0.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9810 0.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4177 0.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1567 -0.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2299 1.5516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9752 0.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6272 1.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0894 -0.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1581 -0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5602 0.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0739 -0.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7504 -1.5516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3845 0.4851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7504 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 6 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 5 7 1 0 0 0 0 9 10 1 0 0 0 0 M END > C10H9NO3 > 191.186 > 1321-73-9 > 5-HYDROXYINDOLE-3-ACETIC ACID $$$$ -- StrEd -- 8 7 0 0 0 0 0 0 0 0999 V2000 -0.4645 -0.1625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4620 0.1721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2371 0.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6330 -1.1589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2347 -0.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6305 1.1589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1782 0.1071 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1782 -0.1047 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > C4H10O2S2 > 154.254 > 27565-41-9 > DTT $$$$ -- StrEd -- 31 35 0 0 0 0 0 0 0 0999 V2000 -0.2746 0.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1743 0.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5393 -0.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0613 1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5393 1.0418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2326 -0.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0115 0.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4927 -1.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4429 0.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6952 2.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0466 0.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2862 2.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3837 -1.4857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1205 -1.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9112 0.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 -1.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2801 -0.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3262 2.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6736 1.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9211 2.7904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9541 -0.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 -1.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3193 2.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8614 -1.3027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0669 -1.6727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9120 -2.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9627 -1.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0631 -2.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8078 -2.7592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0133 -0.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8078 -1.7622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 2 0 0 0 0 8 16 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 12 20 2 0 0 0 0 14 21 2 0 0 0 0 16 22 1 0 0 0 0 18 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 30 1 0 0 0 0 27 31 2 0 0 0 0 8 13 1 0 0 0 0 10 12 1 0 0 0 0 15 21 1 0 0 0 0 17 22 2 0 0 0 0 19 23 1 0 0 0 0 M END > C24H16O7 > 416.39 > 596-09-8 > FLUORESCEIN DIACETATE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0999 V2000 -0.8184 -0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0722 -0.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9051 0.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6464 -0.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8978 -0.0072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1492 -1.5621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8077 1.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5563 -0.2720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8028 -0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8207 0.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6381 0.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6381 0.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6464 1.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 2 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 8 11 1 0 0 0 0 M END > C10H14N2O > 178.234 > 59-26-7 > NIKETHAMIDE $$$$ -- StrEd -- 22 22 0 0 1 0 0 0 0 0999 V2000 0.1930 0.5705 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3265 1.4445 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4494 -0.1807 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1864 0.4722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2848 1.1917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0666 2.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3831 0.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2562 -1.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6182 -0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0501 1.8553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0566 2.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9513 -1.8376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0461 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6152 -0.5108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8500 2.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6639 1.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4567 3.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7373 -2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8986 3.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6152 3.5085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 -3.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4638 -3.5085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 3 8 1 1 0 0 0 4 9 1 0 0 0 0 5 10 1 1 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 5 7 1 0 0 0 0 M END > C13H18O9 > 318.28 > 13035-61-5 > BETA-D-RIBOFURANOSE 1,2,3,5-TETRAACETATE $$$$ -- StrEd -- 11 12 0 0 0 0 0 0 0 0999 V2000 -0.1445 -0.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0217 0.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1412 -0.5899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6452 -1.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9317 1.0064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8860 0.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6204 0.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5674 -0.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6902 0.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6196 0.3949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6196 0.7584 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 M END > C7H4ClNO2 > 169.567 > 95-25-0 > CHLORZOXAZONE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0999 V2000 -0.4971 -0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9980 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4995 -0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3189 -1.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4385 -1.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4971 0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9994 -0.0000 0.0000 O 0 4 0 0 0 0 0 0 0 0 0 0 1.0003 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4995 0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3189 1.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4385 1.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9994 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 M END > C9H16NO2 > 170.232 > 2896-70-0 > 4-OXO-TEMPO $$$$ -- StrEd -- 13 14 0 0 0 0 0 0 0 0999 V2000 -0.5720 0.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3961 0.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4173 0.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6178 -0.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1795 1.1897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6948 -0.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 0.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5088 -1.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0554 0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6701 -1.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3540 -0.6502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3540 -0.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 9 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > C11H15NO > 177.246 > 40807-61-2 > 4-HYDROXY-4-PHENYLPIPERIDINE $$$$ -- StrEd -- 17 18 0 0 0 0 0 0 0 0999 V2000 -0.6278 -0.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3400 -0.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6600 -1.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4773 0.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2487 0.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0176 0.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6519 -1.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5526 -1.5566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1762 -1.6238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3645 -0.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8671 1.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9935 0.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6332 -1.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4020 -1.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 -0.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2866 -1.4921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2866 -0.9195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 3 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 12 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 10 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > C13H16N2O2 > 232.282 > 125-84-8 > AMINOGLUTETHIMIDE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0999 V2000 0.4623 -0.6453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3058 0.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4567 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2383 -1.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2063 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5706 0.7922 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.9118 0.0698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9045 -1.6998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2087 -1.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6164 1.7986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4109 0.2456 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.9118 -1.7986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 5 7 1 0 0 0 0 M END > C6H9N3O3 > 171.156 > 443-48-1 > METRONIDAZOLE $$$$ -- StrEd -- 7 6 0 0 0 0 0 0 0 0999 V2000 0.0277 0.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8966 0.0397 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 0.8172 -0.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4465 -0.8485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4912 0.8485 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.7536 -0.4730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7536 0.1505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 M END > C2H7NO3S > 125.149 > 107-35-7 > TAURINE $$$$ -- StrEd -- 8 6 0 0 0 0 0 0 0 0999 V2000 0.0265 0.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8981 0.4250 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 0.8163 0.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7529 -0.0878 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.4929 1.2340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4478 -0.4611 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7529 0.5358 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0257 -1.2340 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 M END > C2H5NaO3S2 > 164.182 > 19767-45-4 > 2-MERCAPTOETHANESULFONIC ACID SODIUM SALT $$$$ -- StrEd -- 27 28 0 0 0 0 0 0 0 0999 V2000 3.4556 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3578 -0.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3712 0.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6326 -0.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1957 -0.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1892 1.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7252 -0.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0967 0.8749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0979 -0.5280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8923 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9244 1.4551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1822 -1.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0049 -0.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9866 -1.9757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8130 -1.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7202 -0.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7287 -2.1245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5383 -1.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4554 -0.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5397 0.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2684 -1.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4470 0.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1808 -1.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2749 -0.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5362 1.5443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1822 0.3941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7132 2.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 6 8 1 0 0 0 0 23 24 1 0 0 0 0 M END > C21H20O6 > 368.39 > 458-37-7 > CURCUMIN $$$$ -- StrEd -- 19 18 0 0 0 0 0 0 0 0999 V2000 -2.1701 0.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2868 0.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0126 0.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4270 0.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8959 0.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4270 0.5939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7555 0.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2868 0.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6330 0.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1701 0.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4931 0.7517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6565 -0.7517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0126 0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3704 0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8959 0.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7555 -0.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6330 0.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4931 -0.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3704 0.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > C17H34O2 > 270.456 > 112-39-0 > METHYL PALMITATE $$$$ -- StrEd -- 10 7 0 0 0 0 0 0 0 0999 V2000 0.9210 -0.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0662 -0.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8046 -0.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 -1.7312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8030 -0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8456 0.7295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6522 -0.7994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6505 -0.1229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6522 -1.7312 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4972 1.7312 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 5 8 1 0 0 0 0 M END > C4H12Cl2N2O2 > 191.057 > 1883-09-6 > DL-2,4-DIAMINOBUTYRIC ACID DIHYDROCHLORIDE $$$$ -- StrEd -- 22 23 0 0 0 0 0 0 0 0999 V2000 0.5780 -1.1546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3291 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5460 -1.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1216 -1.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0399 0.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6305 0.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 -0.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8003 -2.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0896 -1.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0078 0.2392 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7854 1.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 1.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2218 -0.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7683 -2.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8003 -2.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1687 1.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8502 1.2984 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4846 -1.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7683 -2.0340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0145 -1.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4846 -2.7421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.7421 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 19 15 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 7 10 1 0 0 0 0 12 16 2 0 0 0 0 14 18 1 0 0 0 0 M END > C17H20Cl2N2S > 355.33 > 69-09-0 > CHLORPROMAZINE HYDROCHLORIDE $$$$ -- StrEd -- 14 12 0 0 1 0 0 0 0 0999 V2000 -1.3580 -0.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4021 -0.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6758 -1.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1574 -0.1733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 -1.1437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6727 -1.7095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9784 -0.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2810 -0.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1083 -2.1261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0226 -1.5193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5024 0.1156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9784 -1.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1261 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1245 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 1 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 10 12 1 0 0 0 0 6 7 1 0 0 0 0 M END > C7H13Cl2N3O2 > 242.105 > 7389-87-9 > L-HISTIDINE METHYL ESTER DIHYDROCHLORIDE $$$$ -- StrEd -- 5 3 0 0 0 0 0 0 0 0999 V2000 0.5143 0.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 0.7263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3718 0.7576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5360 -0.7576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3718 -0.7576 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 M END > CH6ClN3 > 95.532 > 50-01-1 > GUANIDINE HYDROCHLORIDE $$$$ -- StrEd -- 23 24 0 0 0 0 0 0 0 0999 V2000 -0.4437 0.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2896 -0.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4246 -0.0907 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -0.4278 1.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2928 -1.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1577 0.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3022 0.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4405 1.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2992 1.9097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1705 -1.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0259 -0.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3022 1.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1641 -0.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0355 -1.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1705 -2.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1705 1.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0387 0.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9068 -1.5790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2260 -2.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0387 1.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1769 2.9115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9068 -0.0939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8430 2.7620 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 8 12 2 0 0 0 0 11 14 2 0 0 0 0 17 20 1 0 0 0 0 M END > C16H13ClO6 > 336.73 > 134-01-0 > PEONIDIN CHLORIDE $$$$ -- StrEd -- 17 16 0 0 0 0 0 0 0 0999 V2000 -0.3276 -0.8871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4290 -1.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2679 -1.2328 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.3669 -1.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2477 -2.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8408 -0.4085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1332 -1.7283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8473 -2.1368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1332 -1.8322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5434 -0.2054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0109 0.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4968 1.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9946 0.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0109 2.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4951 1.6558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4974 1.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9946 2.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 16 17 1 0 0 0 0 M END > C9H18NO6P > 267.219 > 10526-80-4 > PHOSPHO(ENOL)PYRUVATE MONO(CYCLOHEXYLAMMONIUM) SALT $$$$ -- StrEd -- 15 16 0 0 0 0 0 0 0 0999 V2000 -1.1230 -0.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2613 0.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1230 -1.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9873 0.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6102 -0.2359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2733 1.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2613 -1.7453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9873 -1.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9873 1.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8515 -0.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6198 -1.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1230 1.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8394 -1.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5154 -1.7260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8515 0.8185 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 7 11 2 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 M END > C11H10ClN3 > 219.673 > 29416-86-2 > 2-AMINOPERIMIDINE HYDROCHLORIDE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0999 V2000 -0.8635 0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8635 -0.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7305 0.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -1.5005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7305 -1.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8658 0.0024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8658 -0.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7305 -1.5005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 7 9 2 0 0 0 0 M END > C5H7N3O2 > 141.13 > 55477-35-5 > 2-AMINO-4,6-DIHYDROXY-5-METHYLPYRIMIDINE $$$$ -- StrEd -- 21 23 0 0 0 0 0 0 0 0999 V2000 2.1669 0.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6867 -0.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 1.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1728 0.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7021 -0.2538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 -1.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5713 0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6654 2.1380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6924 -0.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6591 1.3327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2093 -1.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2917 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7289 -2.1380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1487 0.6883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1305 -0.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0332 1.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9906 -0.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8870 0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8688 -0.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9632 -1.8280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7289 -0.8585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 5 7 1 0 0 0 0 9 11 1 0 0 0 0 18 19 2 0 0 0 0 M END > C15H10O6 > 286.241 > 480-70-6 > AUREUSIDIN $$$$ -- StrEd -- 23 25 0 0 0 0 0 0 0 0999 V2000 3.0863 0.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2638 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9980 -0.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9971 1.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3561 0.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3570 -1.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0874 -1.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8245 0.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8118 1.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5335 -0.5161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 1.0398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2725 -1.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7275 1.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3550 -0.1009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1775 -0.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0854 -0.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0843 -1.6800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1784 0.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9079 -0.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0903 1.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8158 -0.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9128 0.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8245 0.9814 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 8 13 2 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 21 22 1 0 0 0 0 M END > C18H13BrN2O2 > 369.22 > 1-(4-BROMOBENZOYL)-2-(1-NAPHTHOYL)HYDRAZINE $$$$ -- StrEd -- 25 27 0 0 0 0 0 0 0 0999 V2000 -0.8641 0.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8641 -0.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7315 0.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7315 -1.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6024 0.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8641 0.4871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6024 -0.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4699 0.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7315 1.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4699 -1.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8503 -2.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8641 -2.5319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3373 0.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 0.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7315 2.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3373 -0.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4699 1.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 -0.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 2.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4699 2.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3373 2.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 7 10 2 0 0 0 0 17 20 1 0 0 0 0 23 24 2 0 0 0 0 M END > C21H19NO3 > 333.39 > 4569-00-0 > NAPHTHOL AS-MX ACETATE $$$$ -- StrEd -- 55 62 0 0 0 0 0 0 0 0999 V2000 -2.1644 2.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2785 3.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1644 1.6083 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.0264 3.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4163 2.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2666 4.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0264 1.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2785 1.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9125 2.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4696 3.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4163 1.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3865 4.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9125 1.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7865 3.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4816 4.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1606 5.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7865 1.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6485 2.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2307 4.7775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8206 5.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6485 1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7865 0.1041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5166 1.1386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6188 -0.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3549 1.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2297 -2.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1156 -2.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2297 -3.7132 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3675 -2.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9778 -2.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1275 -1.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3675 -4.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1156 -4.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4816 -2.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8696 -2.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9778 -3.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0073 -0.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4816 -3.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3865 -2.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8815 -1.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2335 0.2764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3865 -4.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 -2.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6307 -0.5440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2205 0.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 -3.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3865 -5.2115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1166 -4.1828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2188 -5.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9491 -3.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4037 3.2433 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4582 3.4873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6475 4.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1598 2.2921 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.3549 3.0057 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 30 35 1 0 0 0 0 30 36 1 0 0 0 0 31 37 2 0 0 0 0 32 38 1 0 0 0 0 34 39 1 0 0 0 0 35 40 2 0 0 0 0 37 41 1 0 0 0 0 38 42 1 0 0 0 0 39 43 2 0 0 0 0 40 44 1 0 0 0 0 41 45 1 0 0 0 0 42 46 2 0 0 0 0 42 47 1 0 0 0 0 46 48 1 0 0 0 0 47 49 1 0 0 0 0 48 50 1 0 0 0 0 51 52 2 0 0 0 0 51 53 2 0 0 0 0 51 54 1 0 0 0 0 51 55 1 0 0 0 0 8 11 1 0 0 0 0 9 13 2 0 0 0 0 12 15 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 33 36 1 0 0 0 0 34 38 2 0 0 0 0 37 40 1 0 0 0 0 43 46 1 0 0 0 0 44 45 1 0 0 0 0 M END > C40H36N2O12S > 768.8 > 316-41-6 > BERBERINE SULFATE $$$$ -- StrEd -- 18 20 0 0 0 0 0 0 0 0999 V2000 0.7982 -0.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7372 -0.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 -0.2772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4853 -1.8219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8951 0.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5125 -1.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8299 -0.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5140 -1.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 0.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4630 -0.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7573 -0.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 0.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9835 1.8219 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9181 0.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5009 -1.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8772 0.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4429 -0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6180 0.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 7 8 2 0 0 0 0 10 12 2 0 0 0 0 17 18 1 0 0 0 0 M END > C15H10FNO > 239.249 > 2-(3-FLUOROPHENYL)-5-PHENYLOXAZOLE $$$$ -- StrEd -- 21 23 0 0 0 0 0 0 0 0999 V2000 1.9917 -0.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5073 0.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9927 -0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4882 -1.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0142 0.8638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5063 0.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4995 0.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4872 -1.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0119 0.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0090 -0.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4805 0.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5187 1.7389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9863 -0.8289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9737 0.8893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9917 -0.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4882 0.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5073 -1.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4872 0.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9727 0.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5063 -1.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0090 -0.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 2 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 20 21 1 0 0 0 0 M END > C18H15NO2 > 277.323 > 135-61-5 > NAPHTHOL AS-D $$$$ -- StrEd -- 19 19 0 0 1 0 0 0 0 0999 V2000 -2.2020 -1.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3403 -1.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0514 -1.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2139 -2.5036 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.3403 -0.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0634 -0.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3644 -2.9779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0754 -2.9659 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.2020 0.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2020 1.4619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3134 1.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4308 1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3134 2.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4517 1.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3403 1.4619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2139 1.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3403 0.4532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0754 1.4499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1899 2.9779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 1 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 6 9 2 0 0 0 0 M END > C11H13N3O5 > 267.241 > 7300-59-6 > GAMMA-L-GLUTAMYL-4-NITROANILIDE $$$$ -- StrEd -- 14 15 0 0 1 0 0 0 0 0999 V2000 1.0005 0.0903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2468 -0.5863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7910 1.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8673 -0.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 -0.2781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6634 -1.4916 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1673 1.3761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6530 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9065 0.6946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4531 -0.9451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1746 -2.3584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3672 2.3584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8673 1.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3455 -1.3400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 6 11 1 6 0 0 0 7 12 1 1 0 0 0 9 13 1 6 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 2 14 1 1 0 0 0 M END > C8H15NO4 > 189.211 > 79831-76-8 > CASTANOSPERMINE $$$$ -- StrEd -- 18 20 0 0 0 0 0 0 0 0999 V2000 -1.7855 -0.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8460 0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5586 0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9547 -1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0059 -0.3457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5718 1.1654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5039 0.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3894 1.4777 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8911 -1.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7672 0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4143 1.2034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6759 -0.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7388 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9868 -0.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4564 0.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9525 -1.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4192 0.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6759 -0.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 17 18 1 0 0 0 0 M END > C14H9FN2O > 240.237 > 2-(2-FLUOROPHENYL)-5-PHENYL-1,3,4-OXADIAZOLE $$$$ -- StrEd -- 27 30 0 0 1 0 0 0 0 0999 V2000 0.9575 -0.1260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8264 -0.6337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0955 -0.6201 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9575 0.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6955 -0.1397 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8264 -1.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0955 -1.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7701 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0955 0.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8264 1.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6955 0.8656 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6427 -0.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9575 -2.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7701 -2.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6390 -0.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6427 1.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6955 1.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2288 0.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6390 -1.6118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9358 2.1229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5080 -2.0753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3429 -1.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3121 -0.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2288 -2.0445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9575 -1.1142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8264 0.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7296 -1.2233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 1 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 16 20 2 0 0 0 0 19 21 1 1 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 7 13 2 0 0 0 0 10 11 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 1 25 1 6 0 0 0 2 26 1 1 0 0 0 5 27 1 6 0 0 0 M END > C21H30O3 > 330.47 > 853-23-6 > DEHYDROEPIANDROSTERONE ACETATE $$$$ -- StrEd -- 27 30 0 0 1 0 0 0 0 0999 V2000 0.5902 -0.9684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4345 -0.4661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2814 -0.4811 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6204 -1.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4345 0.5326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3695 -0.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1408 -0.9865 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3147 0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2814 -2.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3695 0.8413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5236 1.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3830 1.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9536 0.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1408 -1.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9972 -0.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1408 0.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 1.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3288 1.1015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9972 -2.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8718 -0.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7495 1.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1789 2.5571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8718 -2.0064 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7495 -2.5571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5568 0.0152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4345 -1.4557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2481 -1.4707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 1 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 1 0 0 0 10 17 1 0 0 0 0 10 18 1 6 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 19 23 1 0 0 0 0 23 24 1 1 0 0 0 8 11 1 0 0 0 0 9 14 2 0 0 0 0 10 13 1 0 0 0 0 20 23 1 0 0 0 0 1 25 1 1 0 0 0 2 26 1 6 0 0 0 3 27 1 6 0 0 0 M END > C21H32O3 > 332.48 > 1887-95-2 > 17ALPHA-HYDROXYPREGNENOLONE $$$$ -- StrEd -- 27 30 0 0 1 0 0 0 0 0999 V2000 0.1028 -0.8337 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9891 -1.3355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7719 -1.3443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0938 0.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 -0.8160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9950 -2.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7719 -2.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6497 -0.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7719 -0.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9714 0.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8579 0.1996 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8382 -1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1028 -2.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6497 -2.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5359 -1.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8295 0.5107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1191 1.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4224 -0.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5359 -2.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1640 1.4793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4224 -2.9087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5594 2.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 2.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0378 2.9087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3638 -1.8110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7308 -0.3552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1279 -1.7934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 1 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 16 20 1 1 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 7 13 1 0 0 0 0 10 11 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 1 25 1 6 0 0 0 2 26 1 1 0 0 0 5 27 1 6 0 0 0 M END > C21H30O3 > 330.47 > 1045-69-8 > TESTOSTERONE ACETATE $$$$ -- StrEd -- 29 31 0 0 1 0 0 0 0 0999 V2000 -1.3582 -0.2569 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3458 -1.2514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5034 0.2569 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3322 0.0678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5404 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3076 -1.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5280 1.2145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3267 -0.2446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9076 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6199 1.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3144 -1.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5280 -2.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6445 -2.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3267 1.7159 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3515 -3.2323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3829 -3.2323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 1.2145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3021 2.7021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3392 -4.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0365 1.7281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1693 3.2035 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5404 3.2035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0365 2.7268 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9076 1.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 4.2227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8953 3.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9076 0.2446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3705 0.7952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3212 -2.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 6 0 0 0 4 9 1 0 0 0 0 4 10 1 6 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 14 7 1 1 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 6 0 0 0 20 23 1 0 0 0 0 20 24 1 1 0 0 0 21 25 1 1 0 0 0 23 26 1 6 0 0 0 24 27 1 0 0 0 0 6 9 1 0 0 0 0 8 11 1 0 0 0 0 21 23 1 0 0 0 0 1 28 1 6 0 0 0 2 29 1 6 0 0 0 M END > C17H24O10 > 388.37 > 548-37-8 > VERBENALIN $$$$ -- StrEd -- 41 45 0 0 1 0 0 0 0 0999 V2000 0.9492 0.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9492 -0.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7620 1.1762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1362 1.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7764 -0.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1076 -0.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6418 0.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6717 0.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6321 -0.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7764 -1.6735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 -0.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0980 -1.6735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4690 1.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4656 1.2003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 0.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4690 2.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3693 1.2625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1569 1.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3106 2.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9479 0.4830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8762 2.3096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1236 2.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6274 -0.4495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0380 0.4734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8898 2.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9889 2.5821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2060 -1.3148 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4684 1.4345 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7026 -0.2915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3298 3.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7662 -2.2424 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3057 -1.2768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5203 1.5061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7271 4.0786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4020 -3.1318 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7763 -2.3142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8508 -2.1564 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4061 -3.1461 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9718 -4.0786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9889 -2.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0230 -3.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 17 14 1 1 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 6 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 1 0 0 0 25 30 1 1 0 0 0 27 31 1 0 0 0 0 27 32 1 1 0 0 0 28 33 1 6 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 31 36 1 6 0 0 0 32 37 1 0 0 0 0 35 38 1 0 0 0 0 35 39 1 6 0 0 0 37 40 1 6 0 0 0 38 41 1 1 0 0 0 7 9 2 0 0 0 0 8 11 1 0 0 0 0 19 22 2 0 0 0 0 25 28 1 0 0 0 0 37 38 1 0 0 0 0 M END > C27H30O14 > 578.53 > 17306-46-6 > RHOIFOLIN $$$$ -- StrEd -- 42 43 0 0 1 0 0 0 0 0999 V2000 8.3366 -0.1857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1854 -0.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3723 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4263 -0.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0695 -0.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4781 -1.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7952 -1.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2650 1.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5321 1.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5509 -0.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1314 0.6897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6668 -0.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0418 1.1404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8183 -0.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6052 -1.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9163 -0.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0678 0.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1571 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1128 -1.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4246 -0.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3976 0.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2997 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1571 0.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0588 -0.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1128 1.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9076 0.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8180 -0.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6668 0.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5509 0.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5959 1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4173 0.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3277 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1322 0.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4162 -0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0252 0.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4338 1.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6804 1.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3089 -1.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5940 -1.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1045 -0.6721 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.0418 -1.0961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 6 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 35 40 1 0 0 0 0 36 41 1 0 0 0 0 41 42 1 6 0 0 0 8 11 1 0 0 0 0 39 41 1 0 0 0 0 M END > C40H56O2 > 568.88 > 127-40-2 > LUTEIN $$$$ -- StrEd -- 78 87 0 0 1 0 0 0 0 0999 V2000 6.7552 4.1648 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5961 4.5048 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7728 3.2524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8692 4.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7728 5.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2224 3.8249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1150 5.3369 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9854 2.7779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7299 3.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1354 4.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0809 4.1648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0006 5.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7570 6.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1984 3.1897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0841 1.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9042 4.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8396 5.9812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4107 2.6620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2967 1.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5933 5.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5734 6.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4558 1.7489 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5519 3.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3484 3.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4678 6.2493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6593 1.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8093 2.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2105 6.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8811 1.6865 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0934 1.1856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5301 0.4518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6713 0.9080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5301 -0.4071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0713 0.4071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6713 -0.9348 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3802 -0.8185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0713 -0.4874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9305 0.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7160 -1.8835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7803 -0.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9482 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9545 -0.5860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5985 -1.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2497 0.2908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4306 -1.1585 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5251 -3.1450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2072 0.3715 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7617 -0.3088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2469 -2.5007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4624 -4.0303 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4574 1.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6294 -0.0939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4278 -2.6169 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2138 -4.4153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7198 -4.3794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8310 2.0712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0541 -3.2877 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6962 -1.7848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1958 -5.3813 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6211 -5.5426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7175 -4.0127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9845 -3.1894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6515 -4.4329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6893 -1.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4088 -5.9273 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0103 -5.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8965 -6.0076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3069 -2.3397 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.5929 -3.7890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3638 -6.8309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0103 -6.8756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2105 -2.1783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4351 3.5653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1487 2.2414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4369 4.9074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9231 3.8876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2428 2.2414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5094 0.5504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 12 7 1 0 0 0 0 7 13 1 6 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 1 0 0 0 20 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 25 28 1 1 0 0 0 26 29 1 0 0 0 0 29 30 1 1 0 0 0 30 31 1 0 0 0 0 31 32 1 1 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 6 0 0 0 34 37 1 0 0 0 0 34 38 1 1 0 0 0 35 39 1 1 0 0 0 37 40 1 1 0 0 0 38 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 1 0 0 0 43 45 1 0 0 0 0 43 46 1 6 0 0 0 44 47 1 0 0 0 0 45 48 1 0 0 0 0 45 49 1 1 0 0 0 46 50 1 0 0 0 0 47 51 1 1 0 0 0 48 52 1 6 0 0 0 49 53 1 0 0 0 0 50 54 1 1 0 0 0 50 55 1 0 0 0 0 51 56 1 0 0 0 0 53 57 1 0 0 0 0 53 58 1 1 0 0 0 54 59 1 0 0 0 0 55 60 1 0 0 0 0 55 61 1 6 0 0 0 57 62 1 0 0 0 0 57 63 1 6 0 0 0 58 64 1 0 0 0 0 59 65 1 0 0 0 0 59 66 1 1 0 0 0 60 67 1 1 0 0 0 62 68 1 0 0 0 0 62 69 1 1 0 0 0 65 70 1 6 0 0 0 66 71 1 0 0 0 0 68 72 1 6 0 0 0 6 9 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 19 22 1 0 0 0 0 21 25 1 0 0 0 0 27 29 1 0 0 0 0 35 37 1 0 0 0 0 47 48 1 0 0 0 0 60 65 1 0 0 0 0 64 68 1 0 0 0 0 2 73 1 6 0 0 0 3 74 1 6 0 0 0 6 75 1 6 0 0 0 8 76 1 1 0 0 0 14 77 1 6 0 0 0 22 78 1 6 0 0 0 M END > C50H83NO21 > 1034.2 > 17406-45-0 > TOMATINE $$$$ -- StrEd -- 26 29 0 0 1 0 0 0 0 0999 V2000 0.7857 -0.6377 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0846 -0.1293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6617 -0.1293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7857 -1.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9436 -0.6319 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0846 0.8703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6617 0.8703 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6038 -0.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0846 -2.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9436 -1.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8024 -0.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9436 0.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7712 1.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9494 1.3903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 1.1777 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6674 1.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1783 0.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8024 -2.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6756 -0.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5546 1.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3051 2.1342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6756 -1.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5546 -2.1141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7857 0.3647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0846 -1.1374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6674 -1.1231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 1 0 0 0 6 13 1 0 0 0 0 6 14 1 6 0 0 0 7 15 1 0 0 0 0 7 16 1 1 0 0 0 8 17 1 0 0 0 0 10 18 2 0 0 0 0 11 19 1 0 0 0 0 15 20 1 6 0 0 0 15 21 1 1 0 0 0 18 22 1 0 0 0 0 22 23 2 0 0 0 0 7 13 1 0 0 0 0 9 10 1 0 0 0 0 15 17 1 0 0 0 0 19 22 1 0 0 0 0 1 24 1 1 0 0 0 2 25 1 6 0 0 0 3 26 1 6 0 0 0 M END > C20H30O3 > 318.46 > 11ALPHA-HYDROXYMETHYLTESTOSTERONE $$$$ -- StrEd -- 24 26 0 0 1 0 0 0 0 0999 V2000 0.8683 2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7311 1.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0019 1.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8683 3.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7311 0.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5976 2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0019 0.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8573 2.3044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7311 3.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8683 0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5976 3.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8573 3.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8683 -0.6858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0019 -1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0019 -2.1975 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8609 -0.6858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8609 -2.6990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7393 -2.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6397 -3.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7275 -2.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3337 -3.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5976 -2.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7275 -1.1983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5976 -3.6982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 6 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 22 24 1 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 19 21 1 0 0 0 0 M END > C18H21N3O3 > 327.38 > 42761-76-2 > GLY-PRO 4-METHOXY-BETA-NAPHTHYLAMIDE $$$$ -- StrEd -- 17 17 0 0 0 0 0 0 0 0999 V2000 1.7707 0.3871 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 0.8525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3018 -0.4973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2360 1.2681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6515 -0.0782 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0372 0.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8294 0.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0372 -0.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6854 0.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8294 -1.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6854 -0.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5379 0.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5379 -1.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4081 0.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4081 -0.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2747 -1.2681 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.2747 -0.1882 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 M END > C10H6BrKO4S > 341.22 > 71799-94-5 > 6-BROMO-2-NAPHTHYL SULFATE, POTASSIUM SALT $$$$ -- StrEd -- 25 25 0 0 1 0 0 0 0 0999 V2000 -1.5312 -0.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5312 -1.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3787 0.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6743 0.2739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3787 -1.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6743 -1.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2168 -0.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1546 -0.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2168 -1.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1546 -1.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6462 -2.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0971 0.2879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0348 0.2879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1157 1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9633 1.7675 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2777 1.7675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9773 2.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8013 1.2758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3357 -1.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3189 -1.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0641 -2.7556 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -1.6178 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -0.5127 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7545 -2.4559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8013 -0.7657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 1 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 M END > C15H15F3N2O5 > 360.29 > 96594-10-4 > L-ALANINE-7-AMIDO-4-METHYLCOUMARIN TRIFLUOROACETATE SALT $$$$ -- StrEd -- 17 18 0 0 1 0 0 0 0 0999 V2000 -0.7955 -0.1428 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1907 -0.0987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4184 0.6280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3484 -0.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7333 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6554 0.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3658 0.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3191 -0.7113 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7350 -0.9059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2712 -1.8350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6624 0.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1989 0.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1055 -1.3342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1971 -0.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1270 1.7103 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.1418 1.8350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1989 0.0181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 1 1 0 0 0 8 13 1 6 0 0 0 9 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 7 8 1 0 0 0 0 11 14 1 0 0 0 0 M END > C9H12IN3O4 > 353.12 > 611-53-0 > 5-IODO-2'-DEOXYCYTIDINE $$$$ -- StrEd -- 10 10 0 0 1 0 0 0 0 0999 V2000 0.0060 0.8631 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5091 0.0060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0027 0.8631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4779 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0060 -0.8727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5058 0.0157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5058 0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4746 1.7418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9906 -0.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4875 -1.7418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 7 9 2 0 0 0 0 M END > C6H10O4 > 146.143 > 21193-75-9 > D-GALACTAL $$$$ -- StrEd -- 11 10 0 0 0 0 0 0 0 0999 V2000 -0.8486 -0.1251 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.0758 0.2456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6984 -0.6644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4649 0.6573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3865 -1.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8606 -0.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5891 -0.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4592 0.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7948 0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5891 -0.5802 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9247 1.0159 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > C4H7Cl2O4P > 220.976 > 62-73-7 > DICHLORVOS $$$$ -- StrEd -- 95 96 0 0 1 0 0 0 0 0999 V2000 -3.7142 -2.1764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7220 -2.3412 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3059 -3.1319 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1842 -1.3595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3737 -1.5856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9478 -3.2709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0531 -3.7924 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4282 -2.6370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6716 -3.9399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7671 -0.4822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3989 -1.5679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9052 -4.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5247 -3.1492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3318 0.3085 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7854 -0.4298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8591 -0.6644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9030 -2.4371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8715 1.2555 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3138 0.2653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3249 0.4825 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8412 -0.6470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3469 0.1436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8844 -2.4109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4162 -3.2971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8721 1.2990 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4188 2.1155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7482 -0.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3173 0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3711 -1.5247 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3191 0.1956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8075 1.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4231 -3.2536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4119 2.2460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2300 -0.2996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3528 -1.4724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2945 1.8725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7888 1.0386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8654 -0.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8471 -0.5777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3528 0.2303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8595 -3.2362 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8774 -3.4014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2762 -4.1833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3891 -2.4109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2000 -2.6370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6517 -4.3135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5206 -4.8434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1624 -3.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9020 -4.9913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8150 -1.5594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2006 -2.6196 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6769 -5.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0574 -4.2006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2589 -0.7079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7967 -1.5074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7315 -1.7331 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6795 -3.4966 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7195 0.2130 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2687 -0.7599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2661 -0.5427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7498 -1.7158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2445 -0.8904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6978 -3.4623 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1659 -4.3485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7012 0.2480 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1634 1.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8254 -1.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2652 -0.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1940 -2.5673 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2372 -0.8384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7839 0.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1590 -4.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1703 1.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8471 -1.3772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2035 -2.5238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2788 0.8299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.0219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6906 -1.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2738 -1.6549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2035 -0.8122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2059 4.6962 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.5111 3.9576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8749 3.9576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9966 5.3128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3979 5.3128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8428 5.2697 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5291 4.5310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1653 4.5310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0521 5.8601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6508 5.8601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6994 4.7744 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3772 4.0357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0478 4.0357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0651 5.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4901 5.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 3 8 1 1 0 0 0 3 9 1 6 0 0 0 4 10 1 0 0 0 0 11 5 1 6 0 0 0 7 12 1 6 0 0 0 8 13 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 1 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 1 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 1 0 0 0 17 23 1 0 0 0 0 17 24 1 1 0 0 0 18 25 1 0 0 0 0 18 26 1 6 0 0 0 19 27 1 0 0 0 0 20 28 1 6 0 0 0 21 29 1 0 0 0 0 21 30 1 6 0 0 0 22 31 1 0 0 0 0 23 32 1 6 0 0 0 25 33 1 1 0 0 0 28 34 1 0 0 0 0 29 35 1 1 0 0 0 31 36 1 0 0 0 0 31 37 2 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 6 0 0 0 42 45 1 0 0 0 0 42 46 1 1 0 0 0 43 47 1 0 0 0 0 43 48 1 1 0 0 0 43 49 1 6 0 0 0 44 50 1 0 0 0 0 51 45 1 6 0 0 0 47 52 1 6 0 0 0 48 53 2 0 0 0 0 50 54 1 0 0 0 0 50 55 1 1 0 0 0 51 56 1 0 0 0 0 51 57 1 0 0 0 0 54 58 1 0 0 0 0 54 59 1 1 0 0 0 55 60 1 0 0 0 0 56 61 1 0 0 0 0 56 62 1 1 0 0 0 57 63 1 0 0 0 0 57 64 1 1 0 0 0 58 65 1 0 0 0 0 58 66 1 6 0 0 0 59 67 1 0 0 0 0 60 68 1 6 0 0 0 61 69 1 0 0 0 0 61 70 1 6 0 0 0 62 71 1 0 0 0 0 63 72 1 6 0 0 0 65 73 1 1 0 0 0 68 74 1 0 0 0 0 69 75 1 1 0 0 0 71 76 1 0 0 0 0 71 77 2 0 0 0 0 75 78 1 0 0 0 0 78 79 1 0 0 0 0 78 80 2 0 0 0 0 81 82 1 0 0 0 0 81 83 1 0 0 0 0 81 84 2 0 0 0 0 81 85 2 0 0 0 0 86 87 1 0 0 0 0 86 88 1 0 0 0 0 86 89 2 0 0 0 0 86 90 2 0 0 0 0 91 92 1 0 0 0 0 91 93 1 0 0 0 0 91 94 2 0 0 0 0 91 95 2 0 0 0 0 6 7 1 0 0 0 0 20 25 1 0 0 0 0 23 29 1 0 0 0 0 46 47 1 0 0 0 0 60 65 1 0 0 0 0 63 69 1 0 0 0 0 M END > C42H84N14O36S3 > 1457.4 > 3810-74-0 > STREPTOMYCIN SULFATE $$$$ -- StrEd -- 12 10 0 0 0 0 0 0 0 0999 V2000 -1.8490 -0.6765 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1315 0.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5665 0.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1315 -1.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5665 -1.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1516 -0.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5513 0.4839 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3058 1.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0064 2.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6476 1.6829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9454 1.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5665 -2.1379 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 M END > C8H18ClNOS > 211.756 > 70496-34-3 > PROPIONYLTHIOCHOLINE CHLORIDE $$$$ -- StrEd -- 35 37 0 0 1 0 0 0 0 0999 V2000 0.3425 1.8924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 1.8792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3471 0.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0420 2.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6647 2.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0406 1.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4620 -0.0220 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1474 1.5475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8511 3.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0317 0.1016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0707 1.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3596 -0.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3206 -0.6147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1600 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2055 -1.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0715 1.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1240 -0.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0811 -2.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6876 -2.0738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8808 1.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8979 0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9786 -1.8924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7871 1.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9824 -2.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5964 1.8924 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8446 -1.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9824 -3.3782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5071 1.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4947 2.8783 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6582 -2.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7958 -0.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4938 -1.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6582 -3.3649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 -0.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5071 -0.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 1 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 20 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 34 2 0 0 0 0 32 35 2 0 0 0 0 5 9 1 0 0 0 0 21 23 1 0 0 0 0 34 35 1 0 0 0 0 M END > C23H25N5O7 > 483.48 > 67482-93-3 > ABZ-GLY-4-NITRO-PHE-PRO-OH $$$$ -- StrEd -- 28 31 0 0 1 0 0 0 0 0999 V2000 0.8595 -0.9554 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7234 -0.4611 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0014 -0.4465 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8595 -1.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7234 0.5366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6628 -0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 -0.9380 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0014 0.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -2.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6628 0.8449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8595 1.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7234 1.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2475 0.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 -1.9387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7233 -0.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 0.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5406 1.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4802 1.4295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7233 -2.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5872 -0.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9712 2.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5838 2.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5872 -1.9240 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4802 -2.4011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8595 0.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7234 -1.4441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -1.4296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 -2.9392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 1 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 1 0 0 0 10 17 1 0 0 0 0 10 18 1 6 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 19 23 1 0 0 0 0 23 24 1 1 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 20 23 1 0 0 0 0 1 25 1 1 0 0 0 2 26 1 6 0 0 0 3 27 1 6 0 0 0 14 28 1 6 0 0 0 M END > C21H34O3 > 334.5 > 5ALPHA-PREGNAN-3-BETA,17-ALPHA-DIOL-20-ONE $$$$ -- StrEd -- 23 21 0 0 0 0 0 0 0 0999 V2000 -0.5199 -3.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3377 -3.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3966 -3.6206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5199 -2.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2182 -3.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2620 -3.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0759 -3.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1424 -3.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9564 -3.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0039 -3.1233 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.9679 -2.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7818 -2.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4156 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7249 -3.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8597 -1.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8785 -0.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7591 -0.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7818 0.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9053 1.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9241 2.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0665 2.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0779 3.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9204 -0.5504 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > C19H40INO2 > 441.44 > 72742-04-2 > MYRISTOYL CHOLINE IODIDE $$$$ -- StrEd -- 14 14 0 0 1 0 0 0 0 0999 V2000 -0.3381 0.3802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8532 -0.4981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6582 0.3802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8411 1.2611 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3478 -1.3597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8640 -0.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1660 -0.4981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8014 1.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3381 2.1227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6486 -1.3597 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8532 -2.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1768 -0.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1768 2.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1564 -2.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 1 0 0 0 5 10 1 0 0 0 0 5 11 1 1 0 0 0 7 12 1 6 0 0 0 8 13 1 0 0 0 0 10 14 1 6 0 0 0 7 10 1 0 0 0 0 M END > C7H14O7 > 210.184 > ALPHA-D-GLUCOHEPTOSE $$$$ -- StrEd -- 24 26 0 0 1 0 0 0 0 0999 V2000 2.1044 -0.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1161 0.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1974 -0.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9260 -0.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2283 1.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9609 1.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3095 -0.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8175 -0.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3095 0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8330 0.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7183 -0.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7052 1.3802 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7190 -0.4420 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2173 0.4262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2289 -1.2907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2062 0.4262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2180 -1.2907 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7306 -2.1472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7085 -0.4420 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6967 1.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7085 -2.1472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7052 -0.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6935 1.3101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1945 2.1472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 13 11 1 1 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 6 0 0 0 16 19 1 0 0 0 0 16 20 1 1 0 0 0 17 21 1 1 0 0 0 19 22 1 6 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 17 19 1 0 0 0 0 M END > C16H15BrO7 > 399.19 > 22720-35-0 > 6-BROMO-2-NAPHTHYL-BETA-D-GLUCURONIDE $$$$ -- StrEd -- 27 29 0 0 0 0 0 0 0 0999 V2000 -0.4283 0.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4283 -0.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2914 0.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4283 0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2914 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4283 -1.3936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1543 0.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2914 0.1343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4283 1.6207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1543 -0.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4443 -2.5603 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.0143 0.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1543 0.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0143 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3041 -3.0366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1316 -1.8699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3196 -3.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8773 0.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0143 0.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1543 1.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8773 -0.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8773 0.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0143 -0.8183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 2.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8773 1.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1863 -1.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 3.1805 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 13 20 2 0 0 0 0 14 21 2 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 7 10 2 0 0 0 0 18 21 1 0 0 0 0 24 25 2 0 0 0 0 M END > C18H15ClNO6P > 407.75 > 18228-16-5 > NAPHTHOL AS-CL PHOSPHATE $$$$ -- StrEd -- 22 22 0 0 1 0 0 0 0 0999 V2000 2.5826 0.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7344 0.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5448 -0.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 0.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8001 0.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7583 1.9523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6622 -1.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4927 1.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3271 0.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8105 -0.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6650 2.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0446 -1.0080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6650 3.4257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8964 -0.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7583 -0.9977 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9203 0.4962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6170 -0.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7583 -1.9901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4789 -1.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3271 -0.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4927 -2.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4939 -3.4257 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 1 0 0 0 19 17 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > C16H21ClN2O3 > 324.81 > 62480-44-8 > H-LEU-AMC HCL $$$$ -- StrEd -- 33 36 0 0 1 0 0 0 0 0999 V2000 0.2500 0.2199 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6065 -0.2755 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2500 1.2062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1946 -0.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4770 0.2199 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5881 -1.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1946 1.5117 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6344 1.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2362 2.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7642 0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3383 -0.2755 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4910 1.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4770 -1.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5326 2.4840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3383 -1.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1948 0.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3383 0.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5187 2.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8613 3.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1948 -1.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0700 -0.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1763 1.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0700 -1.2616 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1534 2.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9404 -1.7617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7922 1.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9404 -2.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4403 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7692 1.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7692 -3.2435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 -0.8264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5742 0.7987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5047 -0.7847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 1 0 0 0 14 18 1 0 0 0 0 14 19 1 6 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 1 0 0 0 26 24 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 7 10 1 1 0 0 0 8 12 1 0 0 0 0 13 15 2 0 0 0 0 21 23 1 0 0 0 0 1 31 1 6 0 0 0 2 32 1 1 0 0 0 5 33 1 6 0 0 0 M END > C28H46O2 > 414.67 > 4351-55-7 > CHOLESTEROL FORMATE $$$$ -- StrEd -- 12 11 0 0 1 0 0 0 0 0999 V2000 0.8434 0.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 -0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7322 -0.2655 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8859 0.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5784 0.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7720 -1.2679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7322 -0.3989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 1.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4786 -0.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6267 0.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4786 -0.4785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6635 1.0549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 1 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > C6H13N3O3 > 175.188 > 372-75-8 > L-CITRULLINE $$$$ -- StrEd -- 23 25 0 0 1 0 0 0 0 0999 V2000 1.7271 -0.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7271 0.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8636 -1.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6123 -1.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8636 0.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6051 0.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 -0.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4722 -0.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0035 0.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4650 0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8636 -1.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3539 0.7588 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7452 -0.7371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7452 0.2494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5979 -1.2502 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5979 0.7588 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4758 -0.7191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6123 -2.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4832 0.2566 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6051 1.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3539 -1.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3359 0.7479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4832 2.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 13 11 1 1 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 6 0 0 0 16 19 1 0 0 0 0 16 20 1 1 0 0 0 17 21 1 1 0 0 0 19 22 1 6 0 0 0 20 23 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 17 19 1 0 0 0 0 M END > C16H17BrO6 > 385.21 > 15548-61-5 > 6-BROMO-2-NAPHTHYL-BETA-D-GLUCOPYRANOSIDE $$$$ -- StrEd -- 27 27 0 0 0 0 0 0 0 0999 V2000 0.7515 0.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6373 1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1670 1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7515 -0.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6373 2.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5450 0.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1670 2.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0746 0.5481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6373 -1.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5450 2.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4635 1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0746 2.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9859 1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6373 -2.0512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4635 2.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9859 2.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7515 -2.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5450 -2.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3746 2.6502 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.1185 -1.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2037 -1.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6268 -1.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6664 -1.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6414 -2.6430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3746 -1.5139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6808 -2.6502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8350 -1.6337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 14 9 1 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 11 15 2 0 0 0 0 13 16 2 0 0 0 0 M END > C20H23BrN2O4 > 435.32 > 980-71-2 > BROMPHENIRAMINE MALEATE $$$$ -- StrEd -- 18 19 0 0 1 0 0 0 0 0999 V2000 0.4333 -0.0030 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2881 -0.5182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4333 -0.4884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4601 0.9977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2791 -1.5247 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1755 -0.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4423 -1.4801 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3886 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4155 -2.0162 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1398 -2.0608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3238 -1.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2434 1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3618 2.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3887 -3.0109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1755 -1.4623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1129 1.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2166 3.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0951 2.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 7 11 1 1 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 1 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 16 18 2 0 0 0 0 7 9 1 0 0 0 0 17 18 1 0 0 0 0 M END > C12H16O6 > 256.255 > 2818-58-8 > PHENYL-BETA-D-GALACTOPYRANOSIDE $$$$ -- StrEd -- 24 24 0 0 1 0 0 0 0 0999 V2000 -0.5130 -0.0195 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4907 -0.0195 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0287 0.8559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0009 -0.8950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0009 0.8559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9898 -0.8950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5213 1.7314 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0380 0.8559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4907 -1.7426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4824 1.7314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9991 0.8559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9795 -0.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0205 2.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5371 -0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9898 -2.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5019 -1.7649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 1.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 -1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 -0.0278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0297 2.6013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5129 0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0297 -0.8447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5129 1.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9907 2.5817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 3 8 1 6 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 1 0 0 0 6 12 1 0 0 0 0 7 13 1 1 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 2 0 0 0 0 17 23 1 0 0 0 0 17 24 2 0 0 0 0 7 10 1 0 0 0 0 M END > C14H20O10 > 348.31 > 13100-46-4 > 1,2,3,4-TETRA-O-ACETYL-BETA-D-GLUCOPYRANOSE $$$$ -- StrEd -- 13 13 0 0 1 0 0 0 0 0999 V2000 -0.8617 0.4935 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0024 0.9869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8617 -0.5031 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7307 0.9869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8593 0.4935 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0024 -1.0038 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7307 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 2.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8593 -0.5031 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7307 0.9869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 -2.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7307 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7307 2.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 6 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 6 0 0 0 6 11 1 1 0 0 0 9 12 1 1 0 0 0 10 13 1 0 0 0 0 6 9 1 0 0 0 0 M END > C7H14O6 > 194.185 > 617-04-9 > METHYL-ALPHA-D-MANNOPYRANOSIDE $$$$ -- StrEd -- 26 29 0 0 1 0 0 0 0 0999 V2000 0.0665 -0.0636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8044 -0.5838 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9797 -0.5698 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0523 0.9713 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7988 -1.6216 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6951 -0.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8044 0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8761 -0.0439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9883 -1.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8129 1.4774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0920 -2.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6951 -2.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6028 -0.6093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8704 1.0025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8828 -0.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6028 -1.6414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8714 1.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9808 2.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4991 0.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4991 -2.1758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 2.3059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0778 -0.8440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 0.3491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7931 -2.3059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9214 -0.7451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 1 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 1 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 1 0 0 0 16 20 1 0 0 0 0 17 21 1 6 0 0 0 18 22 2 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 14 17 1 0 0 0 0 18 20 1 0 0 0 0 1 23 1 6 0 0 0 3 24 1 1 0 0 0 5 25 1 1 0 0 0 8 26 1 6 0 0 0 M END > C19H30O3 > 306.445 > 739-26-4 > 11BETA-HYDROXYETIOCHOLANOLONE $$$$ -- StrEd -- 35 38 0 0 1 0 0 0 0 0999 V2000 -1.7150 0.4790 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7150 1.4954 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5851 -0.0197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 -0.0341 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8646 1.9696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5755 1.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4547 -0.5130 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0199 0.4886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8401 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 1.4513 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5702 3.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3152 -0.0149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4600 -1.5151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8900 -0.0489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8650 1.9451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1848 -0.5082 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3296 -2.0137 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5899 -2.0185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7303 1.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1901 -1.5103 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0549 -0.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3296 -3.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6004 1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7303 0.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0597 -2.0085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8692 0.9776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4604 1.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6004 -0.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4604 0.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3252 1.9451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3252 -0.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1953 1.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1953 0.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0597 1.9547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3244 -1.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 6 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 7 3 1 1 0 0 0 4 8 1 0 0 0 0 4 9 1 1 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 6 0 0 0 10 15 1 1 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 6 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 1 0 0 0 17 22 1 1 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 6 0 0 0 21 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 2 0 0 0 0 8 10 1 0 0 0 0 17 20 1 0 0 0 0 28 29 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 1 2 1 0 0 0 0 31 35 1 0 0 0 0 M END > C22H28O13 > 500.46 > 72626-61-0 > 4-METHYLUMBELLIFERYL-BETA-D-CELLOBIOPYRANOSIDE $$$$ -- StrEd -- 9 8 0 0 0 0 0 0 0 0999 V2000 -0.8669 -0.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7649 0.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0338 0.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -1.2231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6027 -0.3202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8227 1.2231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8571 -0.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7022 0.4141 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6027 -0.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > C5H11NO2S > 149.214 > 59-51-8 > DL-METHIONINE $$$$ -- StrEd -- 25 27 0 0 0 0 0 0 0 0999 V2000 1.2580 -0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2580 0.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3437 -0.5564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 -0.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3153 1.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 1.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2459 0.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0409 -1.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0045 -0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0063 1.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0045 0.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2453 0.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 -1.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -2.2558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0089 2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8715 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2390 -2.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6110 -0.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5102 1.1808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5322 2.9021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6887 2.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2227 -2.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5915 -1.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8942 -2.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8715 -2.3788 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 1 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 5 7 2 0 0 0 0 9 11 1 0 0 0 0 23 24 2 0 0 0 0 M END > C19H16ClNO4 > 357.79 > 1601-18-9 > INDOMETHACIN $$$$ -- StrEd -- 33 35 0 0 0 0 0 0 0 0999 V2000 -4.7553 0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2729 -0.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2729 1.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7365 0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2805 -0.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7663 -1.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2914 1.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2628 -0.3868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2518 1.3563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7980 0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2729 -2.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7980 2.2442 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2605 -0.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7758 -1.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7735 -1.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2613 -0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2779 -2.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7246 -0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7463 -2.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2473 -1.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2551 -1.2638 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2192 -1.2638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2388 -2.2442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2933 -0.2560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7531 -0.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7553 -0.4630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2846 0.4141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2947 0.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3133 0.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8207 1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7980 1.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3327 2.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3405 2.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 28 26 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 7 10 2 0 0 0 0 19 20 2 0 0 0 0 32 33 1 0 0 0 0 M END > C23H28ClN3O5S > 494.01 > 10238-21-8 > GLIBENCLAMIDE $$$$ -- StrEd -- 39 38 0 0 0 0 0 0 0 0999 V2000 0.6383 3.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 2.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6050 3.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0683 4.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 2.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3071 2.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8785 4.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0168 3.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2858 2.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8572 1.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2737 3.1643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2570 2.6400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1550 0.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9758 2.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5503 1.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8558 2.9363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2052 1.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6383 -1.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 -2.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6050 -1.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0683 -0.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -2.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3071 -2.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8785 -0.4924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0168 -1.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2858 -2.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8572 -3.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2737 -1.9285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2570 -2.4575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1550 -4.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9758 -2.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5503 -3.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8558 -2.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2052 -3.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0625 -3.8664 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7374 -4.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3831 -4.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2646 -3.2599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8558 -3.2599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 18 19 1 0 0 0 0 20 18 1 0 0 0 0 18 21 2 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 2 0 0 0 0 35 39 2 0 0 0 0 8 9 2 0 0 0 0 25 26 2 0 0 0 0 M END > C26H44N2O10S > 576.71 > 51022-70-9 > SALBUTAMOL SULFATE $$$$ -- StrEd -- 32 33 0 0 0 0 0 0 0 0999 V2000 2.0051 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2767 -1.9402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7033 -0.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0348 -0.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2552 -2.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5785 -2.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6734 -0.4976 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4315 0.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7632 0.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9452 -1.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5311 -3.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6084 -2.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4446 0.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 0.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9194 -1.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5055 -3.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0816 -3.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3532 -0.5059 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2112 1.4677 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1896 0.5185 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2037 -2.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0348 -2.8894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3067 -1.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 -3.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2767 -1.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7033 -3.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9791 -2.4043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9618 -2.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2336 -1.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2037 -0.9450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 3.6085 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7062 1.5261 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 22 17 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 7 10 1 0 0 0 0 9 13 2 0 0 0 0 16 21 1 0 0 0 0 26 27 1 0 0 0 0 M END > C22H28Cl2F3N3OS > 510.45 > 146-56-5 > FLUPHENAZINE HYDROCHLORIDE $$$$ -- StrEd -- 28 29 0 0 0 0 0 0 0 0999 V2000 -1.5642 -1.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6524 -1.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6672 -2.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3768 -1.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5494 -0.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1450 -1.8197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5790 -3.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8545 -3.2314 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2886 -1.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3549 0.1526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -1.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3954 -2.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2209 -0.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5571 1.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8771 -2.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3111 -2.8766 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9647 0.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5604 1.2437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7889 -1.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7741 -2.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6053 -2.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -3.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4986 -3.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3111 -3.7694 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0191 3.2504 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0383 2.2470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8623 3.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8545 3.7311 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 10 5 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 9 12 2 0 0 0 0 17 18 1 0 0 0 0 22 23 2 0 0 0 0 M END > C18H16Cl3N3O4 > 444.7 > 24169-02-6 > ECONAZOLE NITRATE $$$$ -- StrEd -- 17 18 0 0 1 0 0 0 0 0999 V2000 -0.9199 -0.2966 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0554 -0.4157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4132 0.5596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6071 -1.0363 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7426 0.3019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5485 -1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3969 0.3658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5132 -0.6095 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4132 -2.0255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 -0.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5379 -1.1057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1311 1.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3915 -1.1057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5242 0.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9094 2.0255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5463 1.3771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3915 -0.1274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 6 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 1 1 0 0 0 8 13 1 6 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 7 8 1 0 0 0 0 10 11 1 0 0 0 0 M END > C8H12N4O5 > 244.207 > 36791-04-5 > RIBAVIRIN $$$$ -- StrEd -- 33 34 0 0 0 0 0 0 0 0999 V2000 -2.3538 0.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2608 0.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3821 1.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5319 1.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0028 -0.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3363 -0.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0813 1.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 0.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7707 2.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4712 2.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6574 -0.9825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2380 -0.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9883 0.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2861 0.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0693 -0.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3243 -1.9597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 0.0053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9708 -0.8205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5036 -2.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9652 0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7451 -0.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8022 -0.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6830 -0.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6441 -0.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3568 -0.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8979 0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3282 -0.5939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8642 1.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5820 0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0410 -1.2956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5486 0.6371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7874 -2.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8022 1.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 1 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 3 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 17 14 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 13 15 1 0 0 0 0 28 29 1 0 0 0 0 M END > C27H38N2O4 > 454.61 > 52-53-9 > VERAPAMIL $$$$ -- StrEd -- 25 27 0 0 1 0 0 0 0 0999 V2000 2.4808 -0.5590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4808 0.4408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4320 -0.8682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4810 -0.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4810 0.4408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4320 0.7501 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0198 -0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7410 -1.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7739 -1.2661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7739 1.1480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7630 -0.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7630 0.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0720 -2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7191 -2.0271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1921 0.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8992 1.5963 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4509 -0.0768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8652 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6404 2.5623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1240 0.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5723 2.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0899 0.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5383 1.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7971 0.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7630 0.5611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 3 8 1 6 0 0 0 4 9 2 0 0 0 0 5 10 1 1 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 1 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 23 24 1 0 0 0 0 M END > C16H19N3O5S > 365.41 > 26787-78-0 > AMOXICILLIN $$$$ -- StrEd -- 24 26 0 0 1 0 0 0 0 0999 V2000 0.2602 -2.1363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2602 -1.1322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7278 -2.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1139 -2.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7278 -1.1322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1139 -0.6321 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4392 -2.8438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9839 -2.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1139 -3.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4392 -0.4249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9839 -1.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8539 -2.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2602 -4.1447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9839 -4.1447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1789 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8863 1.2338 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2113 0.7826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6221 2.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8539 0.9656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3295 2.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6545 2.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0733 3.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3985 3.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1058 4.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 1 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 6 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 3 5 1 0 0 0 0 8 11 1 0 0 0 0 23 24 1 0 0 0 0 M END > C16H17N3O4S > 347.39 > 15686-71-2 > CEPHALEXIN $$$$ -- StrEd -- 36 37 0 0 1 0 0 0 0 0999 V2000 -1.2329 -0.4279 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4057 -0.9470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2235 0.5615 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4739 -0.4620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4265 -1.9450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3716 1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0768 1.0512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4825 0.5391 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3547 1.0156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2978 -1.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1637 -1.0971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3088 -2.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0281 -1.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1680 -3.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4487 -3.0836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0308 -2.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8768 -1.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7431 -1.6021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4315 -1.0971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0728 -1.4975 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0572 -2.4982 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9411 -1.0234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9125 -3.0107 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1905 -2.9762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7855 -1.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7827 -2.5315 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8972 -4.0114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1036 -3.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7431 -2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0215 -4.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2159 -0.9803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7525 3.8810 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4111 3.1475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0856 3.1475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0206 4.4887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 4.4887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 14 16 1 0 0 0 0 1 2 1 0 0 0 0 10 19 1 0 0 0 0 4 19 1 6 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 6 0 0 0 3 6 1 0 0 0 0 3 7 1 1 0 0 0 4 8 1 0 0 0 0 8 9 1 1 0 0 0 6 8 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 1 0 0 0 21 23 1 0 0 0 0 21 24 1 6 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 6 0 0 0 26 28 1 1 0 0 0 26 29 1 6 0 0 0 27 30 1 0 0 0 0 25 26 1 0 0 0 0 10 11 1 0 0 0 0 20 31 1 0 0 0 0 1 31 1 6 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 2 0 0 0 0 32 36 2 0 0 0 0 M END > C19H39N5O11S > 545.61 > 53179-09-2 > SISOMICIN SULFATE $$$$ -- StrEd -- 41 42 0 0 0 0 0 0 0 0999 V2000 -2.6254 -2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3449 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6698 -2.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8776 -3.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0876 -0.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2952 -2.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9556 -2.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4125 -1.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1790 -4.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8541 -3.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7911 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1162 -0.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5576 -3.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4411 -1.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4365 -5.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1063 -4.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5338 0.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8589 0.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2520 -1.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4078 -5.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5782 1.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2076 -1.4807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9269 -2.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8776 -1.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5969 -2.6305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3449 -3.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5576 -2.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4097 2.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2206 3.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3938 2.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3179 3.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9084 2.0636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1103 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 2.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8589 4.2164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1318 2.7671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5040 5.4136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0502 5.2561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3810 3.7858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1318 2.2263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 2 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 12 19 1 0 0 0 0 14 20 2 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 26 25 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 32 37 2 0 0 0 0 34 38 1 0 0 0 0 34 39 2 0 0 0 0 35 40 1 0 0 0 0 35 41 2 0 0 0 0 15 20 1 0 0 0 0 17 21 2 0 0 0 0 19 22 2 0 0 0 0 M END > C32H37NO8 > 563.65 > 54965-24-1 > TAMOXIFEN CITRATE $$$$ -- StrEd -- 17 18 0 0 0 0 0 0 0 0999 V2000 -1.3185 -0.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3185 0.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4395 -1.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1976 -0.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1849 0.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4269 0.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4364 -0.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0640 -0.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0515 0.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4364 0.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 -1.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9052 1.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1692 -0.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8927 2.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 -1.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9052 -0.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 -2.0132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 M END > C15H16O2 > 228.291 > 42924-53-8 > NABUMETONE $$$$ -- StrEd -- 87 96 0 0 1 0 0 0 0 0999 V2000 2.5783 -3.2123 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7330 -2.7205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5783 -4.2112 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7769 -3.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 -2.7436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 -3.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7330 -1.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7330 -4.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4157 -4.6799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5760 -2.9356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2148 -4.4034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 -1.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 -4.2267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0040 -2.7436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5935 -1.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4982 -3.3198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0040 -4.7260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9182 -5.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8412 -3.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9625 -0.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0712 -0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3053 -2.7436 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6059 -4.3340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8412 -4.2112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0040 -5.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 -3.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3053 -1.6216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2041 -3.1045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5203 -4.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7097 -4.7032 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8412 -6.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2820 -0.6303 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3347 -4.1036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9804 -2.5283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7097 -5.6943 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5705 -4.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7097 -3.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4367 -0.1616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1197 -0.1385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2647 -4.5110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5705 -6.1708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4310 -4.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4367 0.8065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5760 -0.6533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1197 0.8298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4310 -5.6943 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0095 -7.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1159 -6.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2820 1.2985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5760 1.2755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0032 1.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3145 -6.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5705 -7.9149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2820 2.3129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3062 -6.1708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3053 3.6730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8055 -5.3331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8055 -7.0313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4598 4.1726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1427 4.1726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7737 -5.3331 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7737 -7.0313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3062 -7.8459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4367 5.1100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5993 3.6577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1427 5.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2655 -6.1708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2502 -4.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2502 -7.8459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5993 5.5710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3053 5.6171 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2647 -6.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2413 -4.4648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2006 6.1936 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3053 6.6007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7011 5.3251 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7011 7.0541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7330 5.3251 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2006 4.4876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7330 7.0541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2335 6.1936 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2565 4.4876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2335 7.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2421 6.1936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7330 -3.6043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8412 -5.2025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7097 -6.5551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 6 0 0 0 4 10 1 0 0 0 0 4 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 2 0 0 0 0 7 15 1 0 0 0 0 10 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 6 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 1 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 1 0 0 0 22 27 1 6 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 1 0 0 0 30 35 1 0 0 0 0 30 36 1 0 0 0 0 30 37 1 1 0 0 0 32 38 1 0 0 0 0 32 39 1 6 0 0 0 33 40 1 6 0 0 0 35 41 1 0 0 0 0 36 42 1 0 0 0 0 38 43 1 0 0 0 0 38 44 1 6 0 0 0 39 45 1 0 0 0 0 41 46 1 0 0 0 0 41 47 1 6 0 0 0 41 48 1 0 0 0 0 43 49 1 0 0 0 0 43 50 1 6 0 0 0 45 51 1 6 0 0 0 46 52 1 1 0 0 0 47 53 1 0 0 0 0 49 54 1 1 0 0 0 52 55 1 0 0 0 0 54 56 1 0 0 0 0 55 57 1 1 0 0 0 55 58 1 0 0 0 0 56 59 1 0 0 0 0 56 60 1 1 0 0 0 57 61 1 0 0 0 0 58 62 1 0 0 0 0 58 63 1 6 0 0 0 59 64 1 0 0 0 0 59 65 1 6 0 0 0 60 66 1 0 0 0 0 61 67 1 0 0 0 0 61 68 1 1 0 0 0 62 69 1 1 0 0 0 64 70 1 1 0 0 0 64 71 1 0 0 0 0 67 72 1 6 0 0 0 68 73 1 0 0 0 0 70 74 1 0 0 0 0 71 75 1 6 0 0 0 74 76 1 0 0 0 0 74 77 1 6 0 0 0 76 78 1 0 0 0 0 76 79 1 6 0 0 0 77 80 1 0 0 0 0 78 81 1 0 0 0 0 78 82 1 6 0 0 0 80 83 1 6 0 0 0 81 84 1 1 0 0 0 8 13 1 0 0 0 0 12 15 1 0 0 0 0 19 24 1 0 0 0 0 29 33 1 0 0 0 0 31 35 1 0 0 0 0 42 46 1 0 0 0 0 45 49 1 0 0 0 0 62 67 1 0 0 0 0 66 71 1 0 0 0 0 80 81 1 0 0 0 0 2 85 1 6 0 0 0 24 86 1 6 0 0 0 35 87 1 6 0 0 0 M END > C58H94O26 > 1207.37 > 74411-65-7 > CHRYSANTHELLIN B $$$$ -- StrEd -- 30 30 0 0 0 0 0 0 0 0999 V2000 5.5896 0.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 1.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5896 -0.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8000 1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6925 0.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 2.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 -1.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5065 -1.2088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0033 0.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6925 -0.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7684 1.2088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 -2.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2628 1.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7684 -1.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5084 0.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7678 1.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9852 0.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2514 1.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5169 0.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2435 1.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9772 1.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7390 1.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4936 1.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2342 1.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0166 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7503 1.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5049 1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2523 1.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0279 1.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7684 1.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 7 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 7 10 1 0 0 0 0 M END > C26H42O4 > 418.62 > 19833-20-6 > MAESAQUINONE $$$$ -- StrEd -- 43 47 0 0 0 0 0 0 0 0999 V2000 -4.6462 -0.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5188 -1.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2937 0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7968 -1.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5188 -2.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3914 -0.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6289 0.7831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7968 -2.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8607 -0.5865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6462 -2.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3914 -2.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2814 -1.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5015 1.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7620 1.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8607 -2.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2814 -2.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5015 2.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3914 0.7831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7620 2.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8720 0.8234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9532 -2.1873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8607 -3.7534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6289 2.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3914 2.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2525 1.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8720 2.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2525 2.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0515 2.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8720 3.7534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1207 -0.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2652 0.4247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1207 -1.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8369 -0.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3985 -0.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2652 1.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2652 -1.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6865 0.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3985 -1.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7616 1.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5937 0.0895 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7382 1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2814 0.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 11 16 2 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 2 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 25 2 0 0 0 0 19 26 1 0 0 0 0 24 27 2 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 2 0 0 0 0 31 34 2 0 0 0 0 32 35 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 38 40 2 0 0 0 0 38 41 1 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 8 10 1 0 0 0 0 12 16 1 0 0 0 0 19 23 1 0 0 0 0 25 27 1 0 0 0 0 37 39 1 0 0 0 0 42 43 2 0 0 0 0 M END > C34H30N2O6S > 594.69 > 15686-83-6 > PYRANTEL PAMOATE $$$$ -- StrEd -- 40 43 0 0 1 0 0 0 0 0999 V2000 -0.4456 2.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4456 1.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3179 3.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4121 3.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4121 1.0496 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3179 1.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1804 2.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3179 4.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2938 2.5665 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2938 1.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1804 1.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3179 0.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0527 3.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0527 1.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9198 2.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0287 4.0357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9198 1.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0527 0.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7827 3.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7827 1.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6593 2.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6593 1.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7827 0.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1661 3.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2838 3.5858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0436 2.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1607 4.0863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9156 3.0853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4456 -0.0581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4221 -1.2469 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2592 -1.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3664 -1.7514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2873 -2.6292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3469 -2.6952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4905 -3.1399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1164 -3.0693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 -3.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5248 -4.0863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6570 -0.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6593 -0.2728 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7 11 2 0 0 0 0 9 10 1 0 0 0 0 15 17 2 0 0 0 0 21 22 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 9 24 1 0 0 0 0 5 10 1 0 0 0 0 9 25 1 6 0 0 0 24 26 1 0 0 0 0 6 11 1 0 0 0 0 24 27 2 0 0 0 0 6 12 1 0 0 0 0 26 28 1 0 0 0 0 7 13 1 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 19 21 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 1 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 6 0 0 0 34 37 1 6 0 0 0 35 38 1 6 0 0 0 34 35 1 0 0 0 0 29 30 1 0 0 0 0 5 29 1 6 0 0 0 20 22 2 0 0 0 0 23 39 1 0 0 0 0 20 23 1 0 0 0 0 M END > C27H30ClNO11 > 579.99 > 25316-40-9 > DOXORUBICIN HYDROCHLORIDE $$$$ -- StrEd -- 20 22 0 0 0 0 0 0 0 0999 V2000 0.8732 -0.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0070 0.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7359 0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 -1.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8557 -0.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0070 1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6056 -0.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7359 1.2818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7359 -1.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7253 0.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8557 1.7481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6056 -1.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7253 1.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5915 -0.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4717 -1.7481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5915 1.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4576 0.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3554 -1.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4576 1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3554 1.7166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 19 20 1 0 0 0 0 9 12 2 0 0 0 0 11 13 1 0 0 0 0 17 19 1 0 0 0 0 M END > C16H16O4 > 272.301 > 20879-05-4 > 2',7-DIHYDROXY-4'-METHOXYISOFLAVAN $$$$ -- StrEd -- 51 54 0 0 0 0 0 0 0 0999 V2000 -2.0540 -3.3682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4270 -2.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8467 -3.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1722 -3.7329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3385 -2.3337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7116 -3.3217 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5107 -2.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7116 -1.4054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2925 -2.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5340 -3.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4008 -3.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7865 -2.0624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8940 -0.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0323 -2.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7102 -4.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9693 -2.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7314 -1.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6683 -4.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 -1.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3545 -0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2914 -1.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3974 1.4097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7662 2.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1859 1.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5112 1.0450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6649 2.4610 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0550 1.4775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8542 1.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0381 3.3894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6274 1.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8775 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0657 1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1214 2.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2160 4.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7017 2.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 0.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6344 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3965 3.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3164 0.6507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2702 2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0366 3.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9736 3.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 0.8670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9698 0.8670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8775 0.8670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 1.8166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 -0.0870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5967 -1.5368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6183 -4.3264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9231 3.2495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9745 0.4643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 11 7 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 6 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 32 28 1 0 0 0 0 28 33 2 0 0 0 0 29 34 1 0 0 0 0 32 35 1 0 0 0 0 32 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 2 0 0 0 0 36 39 1 0 0 0 0 37 40 2 0 0 0 0 38 41 1 0 0 0 0 40 42 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 46 2 0 0 0 0 43 47 2 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 20 21 2 0 0 0 0 27 29 1 0 0 0 0 30 31 1 0 0 0 0 41 42 2 0 0 0 0 5 48 1 6 0 0 0 6 49 1 1 0 0 0 26 50 1 6 0 0 0 27 51 1 1 0 0 0 M END > C34H48N2O10S > 676.83 > 55-48-1 > ATROPINE SULFATE $$$$ -- StrEd -- 38 39 0 0 1 0 0 0 0 0999 V2000 -0.9314 -0.6266 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0878 -1.1275 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9314 0.3534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7733 -0.6266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0878 -2.1249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0878 0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8015 0.8587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7733 0.3534 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6434 0.8587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6961 -1.6734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5417 -1.1793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7029 -2.6776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4170 -1.6750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5674 -3.1642 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8418 -3.1808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4134 -2.6696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2555 -1.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -4.1644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2863 -3.1618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2488 -0.1811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8446 -1.1888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6799 -1.7086 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6491 -2.6934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5572 -1.2445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5034 -3.2081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3830 -1.7730 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5892 -0.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3818 -2.7499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4698 -4.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2863 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2191 -3.2856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5680 -4.6767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8442 -1.1876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0878 4.0659 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7511 3.3366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5843 3.3366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6985 4.6767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8523 4.6767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13 17 1 1 0 0 0 14 18 1 1 0 0 0 16 19 1 6 0 0 0 17 20 1 0 0 0 0 14 16 1 0 0 0 0 10 21 1 0 0 0 0 1 21 1 1 0 0 0 2 4 1 0 0 0 0 2 5 1 6 0 0 0 3 6 1 0 0 0 0 3 7 1 6 0 0 0 4 8 1 0 0 0 0 8 9 1 6 0 0 0 6 8 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 6 0 0 0 25 28 1 0 0 0 0 25 29 1 1 0 0 0 26 30 1 1 0 0 0 28 31 1 6 0 0 0 29 32 1 0 0 0 0 26 28 1 0 0 0 0 10 11 1 6 0 0 0 22 33 1 0 0 0 0 4 33 1 1 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 6 0 0 0 13 16 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 2 0 0 0 0 34 38 2 0 0 0 0 M END > C18H38N4O15S > 582.58 > 133-92-6 > KANAMYCIN SULFATE $$$$ -- StrEd -- 21 23 0 0 0 0 0 0 0 0999 V2000 0.4368 -0.2382 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3040 0.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4082 0.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4368 -1.2484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2976 1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1681 -0.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2881 -0.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4209 -1.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3040 -1.7534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1617 1.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0352 0.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2881 -1.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1617 0.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4146 -2.7541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0352 1.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1490 2.7541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1553 -1.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0320 -0.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9024 1.7566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0194 -1.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9024 0.2192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 1 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 15 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 8 12 1 0 0 0 0 11 15 1 0 0 0 0 18 20 1 0 0 0 0 M END > C15H12O6 > 288.257 > 20725-03-5 > FUSTIN $$$$ -- StrEd -- 15 16 0 0 0 0 0 0 0 0999 V2000 0.4292 0.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4365 1.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 -0.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 1.5011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3072 1.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 -0.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1680 0.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1777 1.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2974 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1680 -0.0110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 -1.5108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0362 1.5011 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0362 0.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1437 -0.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0240 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 13 15 2 0 0 0 0 7 10 1 0 0 0 0 14 15 1 0 0 0 0 M END > C11H10N2OS > 218.279 > 6336-50-1 > 6-BENZYL-2-THIOURACIL $$$$ -- StrEd -- 73 75 0 0 1 0 0 0 0 0999 V2000 -2.7788 0.5013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0157 -0.4527 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5239 1.1353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9010 0.7799 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2844 -1.0865 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9209 -0.7662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1896 1.9988 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1768 0.1393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 1.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3998 -0.7662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5002 -2.0128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6731 -0.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1924 -1.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7745 2.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2008 2.1310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6755 -1.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4057 3.6770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8805 3.0573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2716 -1.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4514 3.7886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5378 4.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2900 4.0044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 3.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7592 -2.2566 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7244 -0.5504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0963 4.7009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6435 -2.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0627 -2.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6435 -0.5153 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0695 0.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6575 -3.2037 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3761 -3.2802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6435 0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 0.7313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5002 -3.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8288 -3.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5002 0.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3220 -3.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5002 -4.7009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3220 0.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5002 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2664 -2.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 -0.5013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2064 -2.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2623 -0.5504 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0325 0.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6591 -1.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8961 -3.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7776 0.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0671 1.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7108 0.0069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2540 0.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8084 1.6854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2011 0.7799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3516 2.5072 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8610 1.7342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7375 1.5669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3196 2.4236 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9126 3.3567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0325 2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7124 1.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8420 3.2594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2332 4.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5354 0.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9363 -0.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9363 1.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7124 0.6477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5354 -1.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7804 -0.3343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7664 1.6854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5354 2.7090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7124 -1.3928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9363 -2.4098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 6 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 1 0 0 0 5 10 1 0 0 0 0 5 11 1 6 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 1 0 0 0 10 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 19 16 1 6 0 0 0 17 20 1 0 0 0 0 17 21 1 6 0 0 0 17 22 1 1 0 0 0 18 23 1 6 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 1 0 0 0 24 27 1 0 0 0 0 24 28 1 6 0 0 0 25 29 1 0 0 0 0 25 30 1 6 0 0 0 27 31 1 0 0 0 0 28 32 2 0 0 0 0 29 33 1 0 0 0 0 29 34 1 6 0 0 0 31 35 1 0 0 0 0 31 36 1 6 0 0 0 33 37 1 0 0 0 0 35 38 1 0 0 0 0 35 39 2 0 0 0 0 37 40 1 0 0 0 0 37 41 2 0 0 0 0 38 42 2 0 0 0 0 40 43 1 0 0 0 0 42 44 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 6 0 0 0 44 47 2 0 0 0 0 44 48 1 0 0 0 0 45 49 1 1 0 0 0 46 50 1 0 0 0 0 49 51 1 0 0 0 0 52 51 1 6 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 53 55 1 0 0 0 0 53 56 1 1 0 0 0 54 57 1 0 0 0 0 55 58 1 0 0 0 0 55 59 1 1 0 0 0 56 60 1 0 0 0 0 57 61 1 6 0 0 0 58 62 1 1 0 0 0 59 63 1 0 0 0 0 65 64 1 0 0 0 0 64 66 1 0 0 0 0 64 67 1 0 0 0 0 65 68 1 0 0 0 0 65 69 1 0 0 0 0 66 70 1 0 0 0 0 66 71 2 0 0 0 0 68 72 1 0 0 0 0 68 73 2 0 0 0 0 10 8 1 1 0 0 0 18 20 1 0 0 0 0 45 47 1 0 0 0 0 57 58 1 0 0 0 0 M END > C49H81NO23 > 1052.18 > 1405-54-5 > TYLOSIN TARTRATE $$$$ -- StrEd -- 26 29 0 0 1 0 0 0 0 0999 V2000 -0.2480 -0.4824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5987 -0.9722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1188 -0.9873 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2632 0.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4665 -0.4672 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6138 -1.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1188 -1.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9868 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1188 0.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5987 1.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4665 0.5276 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4161 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2480 -2.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9868 -2.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8395 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4161 0.8271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4665 1.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9846 0.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8395 -2.0004 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7488 1.8038 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7104 -2.5507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0835 2.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7104 2.0094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2329 -1.4924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5837 0.0347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4665 -1.4591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 1 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 19 21 1 1 0 0 0 20 22 1 0 0 0 0 20 23 1 1 0 0 0 7 13 2 0 0 0 0 10 11 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 1 0 0 0 1 24 1 6 0 0 0 2 25 1 1 0 0 0 5 26 1 6 0 0 0 M END > C21H34O2 > 318.5 > 901-56-4 > 5-PREGNEN-3BETA,20BETA-DIOL $$$$ -- StrEd -- 33 36 0 0 1 0 0 0 0 0999 V2000 -0.0019 0.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0019 1.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8539 0.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8539 0.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8539 2.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8539 2.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7098 0.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8539 -0.9779 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7098 1.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7098 1.9498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8539 3.4255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5618 0.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7098 -1.4542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0019 -1.5046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5618 2.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5658 2.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4217 0.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7098 -2.4534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5658 -0.9470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0019 -2.4883 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4217 1.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4216 1.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5658 3.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8694 -2.9454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6006 -2.8951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8539 -2.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2775 2.4418 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.2775 2.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4216 0.9973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3752 3.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8850 -3.9445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2775 3.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6006 0.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 8 4 1 6 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 13 19 1 1 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 22 1 0 0 0 0 16 23 2 0 0 0 0 18 24 1 0 0 0 0 18 25 1 6 0 0 0 20 26 1 6 0 0 0 21 27 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 6 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 7 9 2 0 0 0 0 17 21 1 0 0 0 0 20 24 1 0 0 0 0 30 32 2 0 0 0 0 M END > C24H24BrNO7 > 518.36 > NAPHTHOL AS-BI BETA-L-FUCOPYRANOSIDE $$$$ -- StrEd -- 34 37 0 0 1 0 0 0 0 0999 V2000 -0.0020 1.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 0.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8547 2.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8547 2.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8547 0.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8547 0.4497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7114 1.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7114 1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8547 3.4441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7114 0.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8547 -0.9598 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5680 2.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5641 2.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 0.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.4817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7114 -1.4350 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4208 1.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4208 2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5641 3.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4208 0.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.4629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7114 -2.4317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5641 -0.9209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2774 2.4629 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.2774 2.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4208 1.0221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3702 3.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8703 -2.9224 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8547 -2.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5953 -2.8756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2774 3.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5953 0.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8859 -3.9192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8391 -3.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 11 6 1 1 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 6 0 0 0 17 24 1 0 0 0 0 18 25 2 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 21 28 1 0 0 0 0 21 29 1 1 0 0 0 22 30 1 1 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 28 33 1 1 0 0 0 29 34 1 0 0 0 0 7 10 2 0 0 0 0 17 20 1 0 0 0 0 22 28 1 0 0 0 0 27 31 2 0 0 0 0 M END > C24H24BrNO8 > 534.36 > 51349-63-4 > NAPHTHOL AS-BI BETA-D-GALACTOPYRANOSIDE $$$$ -- StrEd -- 19 20 0 0 1 0 0 0 0 0999 V2000 1.0091 -1.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0903 -1.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8713 -2.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9543 -1.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0542 -0.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6022 -1.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1362 -2.8846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6556 -3.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7485 -1.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0059 0.0820 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6105 -2.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1569 1.0797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8000 -0.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3659 1.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6459 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7485 -0.1871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5169 2.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3035 1.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2773 3.3605 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 8 11 2 0 0 0 0 10 12 1 1 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 17 19 1 0 0 0 0 6 7 1 0 0 0 0 9 11 1 0 0 0 0 M END > C13H13ClN2O3 > 280.711 > 64709-57-5 > CHLOROACETYL-L-TRYPTOPHAN $$$$ -- StrEd -- 24 24 0 0 0 0 0 0 0 0999 V2000 -0.1117 0.3825 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6121 1.2550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7568 0.8828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9801 -0.1097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3845 -0.4817 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.6129 1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6252 0.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1214 2.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1214 0.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4936 0.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6252 -0.6017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1100 2.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1100 0.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3538 0.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4936 -1.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6102 1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3538 -0.6017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6151 1.2550 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2513 -1.1021 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.1113 0.3825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1113 2.1152 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.1113 -0.5894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2513 -2.1152 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.1406 -1.8796 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 13 16 1 0 0 0 0 15 17 2 0 0 0 0 M END > C12H8N2NaO8P > 362.17 > 4043-96-3 > BIS(4-NITROPHENYL)PHOSPHORIC ACID SODIUM SALT $$$$ -- StrEd -- 26 29 0 0 1 0 0 0 0 0999 V2000 0.8415 -0.4435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0213 0.0213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6616 0.0213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8415 -1.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7987 -0.4435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0213 0.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6616 0.9536 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3017 0.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0213 -1.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7987 -1.3785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6188 0.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8121 0.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8415 1.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4816 1.4212 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7043 2.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3017 0.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6188 -1.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4389 -0.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3988 2.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1922 2.2973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4389 -1.3785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3017 -1.8726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8709 0.6011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0213 -0.8709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7043 -0.8976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8121 -2.5244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 1 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 1 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 14 19 1 6 0 0 0 14 20 1 1 0 0 0 17 21 1 0 0 0 0 21 22 1 1 0 0 0 7 13 1 0 0 0 0 9 10 1 0 0 0 0 14 16 1 0 0 0 0 18 21 1 0 0 0 0 1 23 1 1 0 0 0 2 24 1 6 0 0 0 3 25 1 6 0 0 0 10 26 1 6 0 0 0 M END > C20H34O2 > 306.489 > 5ALPHA-ANDROSTAN-17ALPHA-METHYL-3BETA,17BETA-DIOL $$$$ -- StrEd -- 25 28 0 0 1 0 0 0 0 0999 V2000 0.9617 -0.2908 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0960 0.2124 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8220 0.1989 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9617 -1.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7616 -0.2772 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0960 1.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8220 1.1972 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7607 -0.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0960 -1.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7616 -1.2756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6218 0.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7616 0.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9617 1.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7607 1.5056 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8220 2.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3451 0.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6218 -1.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4847 -0.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0529 2.4442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4847 -1.2593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3451 -1.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9617 0.6912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0960 -0.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8518 -0.8751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7291 -2.4442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 1 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 1 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 14 19 1 1 0 0 0 17 20 1 0 0 0 0 20 21 1 6 0 0 0 7 13 1 0 0 0 0 9 10 1 0 0 0 0 14 16 1 0 0 0 0 18 20 1 0 0 0 0 1 22 1 1 0 0 0 2 23 1 6 0 0 0 3 24 1 6 0 0 0 10 25 1 1 0 0 0 M END > C19H32O2 > 292.462 > 1851-23-6 > ETIOCHOLANDIOL $$$$ -- StrEd -- 24 27 0 0 1 0 0 0 0 0999 V2000 1.3372 -0.1385 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4687 -0.6324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3372 0.8651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2841 -0.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3933 -0.1227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4687 -1.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 1.1735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4687 1.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3372 1.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8693 0.3555 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2648 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3933 0.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3933 -2.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5767 2.1205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8634 0.3555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2648 -1.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1299 -0.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1299 -2.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9983 -0.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9983 -1.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8634 -2.0733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3685 -1.2238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4687 0.3555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3933 -1.1138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 1 0 0 0 10 15 1 1 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 13 16 1 0 0 0 0 19 20 1 0 0 0 0 1 22 1 6 0 0 0 2 23 1 1 0 0 0 5 24 1 6 0 0 0 M END > C18H24O3 > 288.387 > 547-81-9 > 16-EPIESTRIOL $$$$ -- StrEd -- 27 29 0 0 1 0 0 0 0 0999 V2000 -1.3031 1.2196 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2875 0.2237 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4395 1.7174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1901 1.7174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1317 -0.3132 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4085 -0.2237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4318 1.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0615 1.1767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0615 0.2393 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0850 -1.3089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3929 -1.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3032 1.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4318 0.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9718 1.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9095 -0.2664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4901 -1.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2254 -1.7174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1823 1.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3032 -0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8003 1.0523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1823 0.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0536 1.7174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0536 -0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9289 1.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9289 0.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0536 -1.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8003 1.7174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 1 0 0 0 9 15 1 1 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 8 9 1 0 0 0 0 19 21 1 0 0 0 0 24 25 1 0 0 0 0 M END > C18H21NO8 > 379.37 > 36476-29-6 > 4-METHYLUMBELLIFERYL 2-ACETAMIDO-2-DEOXY-BETA-D-GALACTOPYRANOSIDE $$$$ -- StrEd -- 23 25 0 0 1 0 0 0 0 0999 V2000 2.1699 -0.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1699 0.8747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0332 -0.5936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 1.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0332 1.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4432 -0.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8926 -0.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4432 0.8747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8926 0.8747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0332 2.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8286 -0.6552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7559 -0.5936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8115 -0.6552 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3010 -1.5033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3163 0.2041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2683 -1.5033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8115 -2.3471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2837 0.2041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7732 -0.6552 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7461 -2.3471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7576 1.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7559 -0.6552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 14 12 1 6 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 1 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 6 0 0 0 19 22 1 6 0 0 0 20 23 1 6 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 19 20 1 0 0 0 0 M END > C16H18O7 > 322.31 > 72601-82-2 > 4-METHYLUMBELLIFERYL BETA-L-FUCOPYRANOSIDE $$$$ -- StrEd -- 27 28 0 0 1 0 0 0 0 0999 V2000 1.3274 -1.3177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4552 -0.8053 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1919 -0.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8148 -2.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0497 -1.6812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4743 0.1856 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1919 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0677 -1.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0557 -3.1539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0097 -1.9336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3235 0.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0677 0.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0677 -2.3085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9362 -0.8320 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.7099 -1.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0754 1.6467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6737 -1.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4345 -0.2467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9437 2.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3891 -0.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8197 1.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9591 3.1539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3799 -0.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2132 0.2276 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8197 -0.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1082 0.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1148 1.3254 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 1 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 4 5 1 0 0 0 0 7 11 1 0 0 0 0 25 26 2 0 0 0 0 M END > C16H15N2NaO6S2 > 418.43 > 58-71-9 > CEFALOTIN SODIUM $$$$ -- StrEd -- 56 57 0 0 1 0 0 0 0 0999 V2000 -1.3406 0.9880 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2094 0.4848 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4451 0.5165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3406 2.0105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2094 -0.5324 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0887 0.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3284 0.9087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2094 2.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4451 2.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3406 3.0120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3406 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0887 -1.0622 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1337 0.4422 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3284 1.8729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2094 3.5630 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3406 -2.0212 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0053 -0.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0887 -2.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9602 0.9404 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1337 -0.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1337 2.3284 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0887 4.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3406 4.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4609 -2.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2094 -2.5404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0053 0.4848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8846 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9602 1.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7656 0.4422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1337 3.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0053 3.5630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0887 5.1204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4609 -3.5682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2094 -3.5840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8846 0.9880 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7656 -0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5708 0.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0053 2.5404 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8846 4.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3406 -4.0926 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5562 -3.5682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 -4.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0887 -4.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8846 2.0105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7960 0.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0887 2.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3406 -5.1204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0861 -2.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7960 2.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8846 3.0120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6383 1.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6529 4.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6357 4.0344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6383 4.0344 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3406 -0.0131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2094 -1.5339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 7 3 1 6 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 1 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 16 11 1 1 0 0 0 12 17 1 0 0 0 0 12 18 1 1 0 0 0 13 19 1 0 0 0 0 13 20 1 1 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 6 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 17 27 2 0 0 0 0 19 28 1 0 0 0 0 19 29 1 6 0 0 0 21 30 1 6 0 0 0 22 31 1 0 0 0 0 22 32 2 0 0 0 0 24 33 1 0 0 0 0 25 34 1 0 0 0 0 26 35 1 0 0 0 0 29 36 1 0 0 0 0 29 37 1 0 0 0 0 31 38 1 0 0 0 0 31 39 1 1 0 0 0 33 40 1 0 0 0 0 33 41 1 1 0 0 0 33 42 1 0 0 0 0 34 43 1 6 0 0 0 35 44 1 0 0 0 0 35 45 1 6 0 0 0 38 46 1 1 0 0 0 40 47 1 1 0 0 0 41 48 1 0 0 0 0 44 49 1 0 0 0 0 44 50 1 1 0 0 0 45 51 1 0 0 0 0 52 53 3 0 0 0 0 52 54 1 0 0 0 0 21 28 1 0 0 0 0 34 40 1 0 0 0 0 38 44 1 0 0 0 0 1 55 1 1 0 0 0 5 56 1 1 0 0 0 M END > C38H68N2O13S > 793.03 > 7704-67-8 > ERYTHROMYCIN THIOCYANATE $$$$ -- StrEd -- 22 25 0 0 0 0 0 0 0 0999 V2000 0.0135 -0.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6550 -0.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4076 0.7379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9677 -0.1672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4294 -1.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6037 -0.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1794 1.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 0.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6037 -0.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5002 -2.3634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1525 -2.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3403 -1.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2038 2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7967 1.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3972 -1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5441 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1147 -2.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2889 -1.0560 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1960 2.5999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1202 -2.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2889 -1.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0850 -2.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 20 22 2 0 0 0 0 10 15 1 0 0 0 0 12 17 1 0 0 0 0 14 19 1 0 0 0 0 21 22 1 0 0 0 0 M END > C17H16ClN3O > 313.786 > 14028-44-5 > AMOXAPINE $$$$ -- StrEd -- 27 29 0 0 1 0 0 0 0 0999 V2000 -1.3031 1.2196 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2875 0.2237 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4395 1.7174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1901 1.7174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1317 -0.3132 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4085 -0.2237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4318 1.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0615 1.1767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0615 0.2393 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0850 -1.3089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3929 -1.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3032 1.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4318 0.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9718 1.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9095 -0.2664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4901 -1.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2254 -1.7174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1823 1.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3032 -0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8003 1.0523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1823 0.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0536 1.7174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0536 -0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9289 1.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9289 0.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0536 -1.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8003 1.7174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 1 0 0 0 9 15 1 6 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 8 9 1 0 0 0 0 19 21 1 0 0 0 0 24 25 1 0 0 0 0 M END > C18H21NO8 > 379.37 > 37067-30-4 > 4-METHYLUMBELLIFERYL-N-ACETYL-BETA-D-GLUCOSAMINIDE $$$$ -- StrEd -- 30 31 0 0 1 0 0 0 0 0999 V2000 -0.5917 0.8983 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1543 -0.0234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0215 1.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5798 1.1208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6033 -0.9178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8378 -0.0508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0095 1.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3573 2.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3725 0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5993 -1.1326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 -1.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3142 -0.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6110 2.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2324 3.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3725 -0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2279 1.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8492 -2.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 -1.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3101 -0.9372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 3.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2552 -0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1221 0.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8099 -2.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8843 4.0109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1300 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0599 -3.3235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8646 3.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3453 -4.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0207 -3.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1300 0.9061 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 2 0 0 0 0 13 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 17 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 26 23 1 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 10 15 1 0 0 0 0 14 20 1 0 0 0 0 22 25 1 0 0 0 0 M END > C22H27ClN2O4S > 450.99 > 33286-22-5 > DILTIAZEM HYDROCHLORIDE $$$$ -- StrEd -- 12 12 0 0 1 0 0 0 0 0999 V2000 -0.0734 0.2804 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3911 -0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6247 1.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0459 0.4152 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3853 -0.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0469 -1.4984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5225 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4238 1.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6717 -0.3407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1122 -1.1349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4179 1.0074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4179 1.4984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 1 0 0 0 5 10 2 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 5 7 1 0 0 0 0 M END > C6H6O6 > 174.11 > 490-83-5 > DEHYDROASCORBIC ACID $$$$ -- StrEd -- 11 10 0 0 0 0 0 0 0 0999 V2000 -0.3924 0.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3996 0.6957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3168 0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2769 -0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3168 0.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4348 1.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1233 -0.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 -1.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6355 -1.2880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4347 -0.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1233 0.8979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 M END > C7H13NO3 > 159.185 > 3067-19-4 > N-ACETYL-DL-VALINE $$$$ -- StrEd -- 24 24 0 0 1 0 0 0 0 0999 V2000 -1.4316 -0.5632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7062 0.1297 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1928 -1.5244 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4017 -0.2772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2285 -0.1445 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9598 1.0997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2462 -1.7957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9210 -2.2202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6346 0.6929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4673 -1.1145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9538 0.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2344 1.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 -2.7716 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8881 -1.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9092 1.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6047 0.9671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9210 0.2801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7328 1.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4674 2.7716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1210 -0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6164 -2.6212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6433 0.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4075 1.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6164 0.6781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 3 8 1 6 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 1 0 0 0 6 12 1 0 0 0 0 7 13 1 6 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 2 0 0 0 0 14 20 1 0 0 0 0 14 21 2 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 7 10 1 0 0 0 0 M END > C14H20ClNO8 > 365.77 > 3068-34-6 > 2-ACETAMIDO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL CHLORIDE 3,4,6-TRIACETATE $$$$ -- StrEd -- 9 6 0 0 1 0 0 0 0 0999 V2000 0.5000 -0.7501 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3661 -0.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3661 -0.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.7501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.7501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3661 0.7499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 -0.7501 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 -1.7501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.7501 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 M END > C3H10ClNO3S > 175.636 > 7048-04-6 > L-CYSTEINE HYDROCHLORIDE MONOHYDRATE $$$$ -- StrEd -- 32 35 0 0 1 0 0 0 0 0999 V2000 -0.1420 -0.2646 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0025 -0.7638 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1420 0.7379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8048 -0.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8761 -0.2646 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0025 -1.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8048 1.0433 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0242 1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0474 1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3812 0.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7410 -0.7638 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8847 0.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8761 -2.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1187 2.0074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7410 -1.7707 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6015 -0.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7410 0.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0999 2.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4432 2.7603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6015 -2.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4751 -0.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 1.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4751 -1.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7306 1.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3571 -2.2783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3846 0.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0576 -0.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3571 1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1335 -1.2543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0155 0.2345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8632 -1.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7410 -2.7603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 1 0 0 0 14 18 1 0 0 0 0 14 19 1 6 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 26 24 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 7 10 1 1 0 0 0 8 12 1 0 0 0 0 13 15 1 0 0 0 0 21 23 1 0 0 0 0 1 29 1 6 0 0 0 2 30 1 1 0 0 0 5 31 1 6 0 0 0 15 32 1 1 0 0 0 M END > C27H46O > 386.66 > 360-68-9 > 5BETA-CHOLESTAN-3-ONE $$$$ -- StrEd -- 28 26 0 0 1 0 0 0 0 0999 V2000 3.4703 -0.9633 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5876 0.8315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6865 -0.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2066 -1.8642 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7965 1.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4117 1.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9649 -1.0622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3056 -1.9339 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8146 -2.6555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7965 2.2599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9649 0.7619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4299 2.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9834 -0.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7964 -2.7872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6279 2.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3131 -1.5419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6571 3.6663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5476 -1.0438 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.4082 -1.5529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3387 -0.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1447 -0.3589 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.4082 -2.5492 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.2799 -3.0290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3973 -3.5272 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.5476 -3.0509 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.4299 -3.6663 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 0.5329 -3.4794 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -0.1154 0.8608 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 6 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 7 13 1 1 0 0 0 8 14 1 6 0 0 0 10 15 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 7 8 1 0 0 0 0 12 15 1 0 0 0 0 M END > C9H12N3Na3O11P2 > 469.12 > 34393-59-4 > CYTIDINE 5'-DIPHOSPHATE TRISODIUM SALT $$$$ -- StrEd -- 26 26 0 0 1 0 0 0 0 0999 V2000 -0.5021 -0.4530 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0190 0.4173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5021 -0.4530 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9863 -1.3293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5109 1.2938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0260 0.4173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0100 0.4173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9981 -1.3293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4783 -2.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4902 1.2938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0100 2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 -0.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0171 0.4173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9933 -1.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9774 -3.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5109 -2.1522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0171 2.1730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5109 3.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5083 -0.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0171 -1.2878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5132 1.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4716 -2.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4716 -0.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5132 1.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5083 1.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0052 2.1494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 3 8 1 6 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 1 0 0 0 6 12 1 0 0 0 0 7 13 1 1 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 11 17 1 0 0 0 0 11 18 2 0 0 0 0 12 19 1 0 0 0 0 12 20 2 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 2 0 0 0 0 17 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 2 0 0 0 0 7 10 1 0 0 0 0 M END > C15H20O11 > 376.32 > 7355-18-2 > METHYL 1,2,3,4-TETRA-O-ACETYL-BETA-D-GLUCURONATE $$$$ -- StrEd -- 32 34 0 0 1 0 0 0 0 0999 V2000 1.1965 -1.7541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7356 -1.0326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1514 -2.0818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7356 -2.4757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7972 -1.0326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5655 -0.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9766 -2.5296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7972 -2.4757 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3830 -3.3010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3487 -1.7541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5951 0.2323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5365 -1.7956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5365 -3.2471 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2201 -3.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3487 -0.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6271 -1.7956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6271 -3.2471 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1218 -4.1304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3487 0.6927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1621 -2.5296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8096 -0.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9795 -4.0889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2154 1.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4986 1.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2528 -2.5296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7924 -0.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2031 2.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4986 2.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3487 2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3861 3.6577 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5359 4.1304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2528 4.0640 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 6 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 1 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 1 0 0 0 7 13 1 0 0 0 0 8 14 1 6 0 0 0 10 15 1 1 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 6 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 1 0 0 0 17 22 1 1 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 6 0 0 0 21 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 8 10 1 0 0 0 0 17 20 1 0 0 0 0 28 29 1 0 0 0 0 M END > C18H25NO13 > 463.4 > 3482-57-3 > 4-NITROPHENYL-BETA-D-CELLOBIOSIDE $$$$ -- StrEd -- 22 23 0 0 0 0 0 0 0 0999 V2000 -0.7536 1.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2541 2.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2541 0.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2413 1.2869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2580 2.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7358 3.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2580 0.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7358 2.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7496 1.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7366 2.1478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7534 1.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2371 1.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2371 3.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7366 0.4231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2371 -0.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2381 -0.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7366 -1.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7355 -1.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7534 0.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2371 -2.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2381 -2.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7534 -3.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 10 8 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 7 9 2 0 0 0 0 20 21 2 0 0 0 0 M END > C19H23N3 > 293.412 > 33089-61-1 > AMITRAZ $$$$ -- StrEd -- 27 29 0 0 1 0 0 0 0 0999 V2000 3.5372 -1.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4449 -0.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7012 -1.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4530 -1.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5290 0.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2724 0.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7813 -1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2932 -1.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6930 -0.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2009 -0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7730 0.0882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0293 -0.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9453 -0.0505 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0377 -1.4788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7813 -0.6344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0376 0.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7012 -0.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9661 1.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5372 -0.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7601 0.4832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0542 2.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8021 0.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4446 -0.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4449 -1.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2932 -0.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2724 -2.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1924 -1.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 1 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 18 16 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 26 27 1 0 0 0 0 M END > C23H24N2O2 > 360.46 > 94441-89-1 > BENZYOL-LEUCINE BETA-NAPHTHYLAMIDE $$$$ -- StrEd -- 25 25 0 0 1 0 0 0 0 0999 V2000 -1.5119 1.4242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4476 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2447 0.4762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9481 2.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4476 2.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3037 1.2321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7792 -0.3509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3091 0.2214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5119 3.0114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3037 3.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1724 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1443 -1.1193 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2464 -0.7434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4761 0.8395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1724 2.7149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3037 4.2017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2698 -2.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5471 -1.3407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4719 -2.7022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2255 -3.4582 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.0609 -2.5769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2195 -3.7965 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.4176 -4.2017 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0406 -2.5352 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 4.1724 -3.5543 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 1 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 6 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 12 17 1 1 0 0 0 13 18 1 6 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 5 9 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 M END > C10H12N5Na2O7P > 391.19 > 149022-20-8 > ADENOSINE 5'-MONOPHOSPHATE DISODIUM SALT $$$$ -- StrEd -- 11 11 0 0 1 0 0 0 0 0999 V2000 -0.4344 0.2383 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1264 -0.7389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3766 0.8087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3658 0.5873 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8820 -0.7389 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6895 -1.5499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1949 0.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5343 1.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1383 -0.0361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4572 -1.5499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1383 0.5873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 1 0 0 0 5 10 1 1 0 0 0 7 11 2 0 0 0 0 5 7 1 0 0 0 0 M END > C6H10O5 > 162.142 > L-FUCONO-GAMMA-LACTONE $$$$ -- StrEd -- 25 26 0 0 0 0 0 0 0 0999 V2000 -0.4767 0.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3967 0.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4767 -0.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2120 -0.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3654 1.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2700 0.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3967 -1.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1005 0.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2004 -1.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2700 -0.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8938 -0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0319 -1.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.4911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9090 -1.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0053 -0.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7404 -1.5826 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0053 0.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0006 -1.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5354 -1.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8938 0.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1166 0.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8938 1.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0586 1.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7404 1.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 23 21 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 8 11 1 0 0 0 0 13 15 1 0 0 0 0 M END > C20H21ClO4 > 360.84 > 49562-28-9 > FENOFIBRATE $$$$ -- StrEd -- 16 17 0 0 1 0 0 0 0 0999 V2000 0.1731 -0.8309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1731 0.1667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6295 -1.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9756 -1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6956 0.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0385 0.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3305 -2.3604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6641 -2.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6956 1.6743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5610 0.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0385 1.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9096 -3.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1731 2.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9041 2.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9041 -3.0874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1731 3.1724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 1 1 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 7 8 1 0 0 0 0 11 13 1 0 0 0 0 M END > C10H12N2O4 > 224.216 > 3056-17-5 > STAVUDINE $$$$ -- StrEd -- 70 76 0 0 1 0 0 0 0 0999 V2000 -1.6754 0.9890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7834 0.4771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5366 0.5157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6754 1.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0931 0.9890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7834 -0.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7834 1.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5366 -0.4771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4208 0.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5209 1.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7834 2.4861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0931 1.9820 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7763 0.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0700 -0.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6754 -0.9578 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4208 -0.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2974 0.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7834 3.4478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9154 2.4861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7763 1.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7143 -1.9589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2974 -0.4771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9087 -1.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0569 -1.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9154 3.4478 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8766 -2.4473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1894 -0.9578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0077 3.9365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7763 3.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2256 4.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8377 -3.4247 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0234 -1.9589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1163 4.9528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6451 3.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6754 -3.9679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0077 -3.9288 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7912 -2.4473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6438 5.5577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0160 5.3329 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4751 3.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6754 -4.9219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8223 -3.4558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0077 -4.9219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6754 -1.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5198 6.5428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1713 6.3334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7763 4.6891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3285 3.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5366 -5.4726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8220 -5.3717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6754 -3.8360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5366 -2.5018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3336 6.9541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2801 7.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0479 6.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3285 2.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1894 3.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5366 -6.5045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3977 -4.9762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8220 -6.4111 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4653 7.9315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2187 6.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6754 -6.9152 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3432 -7.0860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6754 -7.9315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6754 0.0658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5209 -1.3305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0700 2.7575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8074 2.8583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 1 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 1 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 6 0 0 0 6 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 11 18 1 1 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 15 21 1 6 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 19 25 1 0 0 0 0 26 21 1 6 0 0 0 22 27 1 1 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 6 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 33 28 1 1 0 0 0 29 34 1 0 0 0 0 31 35 1 1 0 0 0 31 36 1 0 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 41 35 1 6 0 0 0 36 42 1 0 0 0 0 36 43 1 6 0 0 0 37 44 1 6 0 0 0 38 45 1 0 0 0 0 39 46 1 0 0 0 0 39 47 1 6 0 0 0 40 48 2 0 0 0 0 41 49 1 0 0 0 0 41 50 1 0 0 0 0 42 51 1 1 0 0 0 44 52 1 0 0 0 0 45 53 1 0 0 0 0 45 54 1 1 0 0 0 46 55 1 1 0 0 0 48 56 1 0 0 0 0 48 57 1 0 0 0 0 49 58 1 0 0 0 0 49 59 1 1 0 0 0 50 60 1 0 0 0 0 53 61 1 6 0 0 0 54 62 1 0 0 0 0 58 63 1 0 0 0 0 58 64 1 1 0 0 0 60 65 1 1 0 0 0 63 66 1 6 0 0 0 8 15 1 0 0 0 0 11 12 1 0 0 0 0 17 22 1 0 0 0 0 19 20 1 0 0 0 0 37 42 1 0 0 0 0 46 53 1 0 0 0 0 60 63 1 0 0 0 0 1 67 1 6 0 0 0 8 68 1 6 0 0 0 12 69 1 1 0 0 0 19 70 1 6 0 0 0 M END > C48H82O18 > 947.17 > 51542-56-4 > GINSENOSIDE RE $$$$ -- StrEd -- 24 25 0 0 0 0 0 0 0 0999 V2000 -1.1943 -0.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1326 -0.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3799 -0.1235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8832 -1.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8785 -0.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2881 0.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4347 -0.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1189 -1.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8166 -0.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2537 0.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3774 -0.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9996 0.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1507 -0.9884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9240 0.6956 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0843 -0.6408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6653 0.0733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0477 1.6794 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.8853 -1.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3405 0.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7089 -0.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3656 0.3387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6953 1.0754 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6653 -0.8740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 1.3545 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 15 13 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 7 8 2 0 0 0 0 10 12 2 0 0 0 0 20 21 1 0 0 0 0 M END > C14H9N4NaO5 > 336.24 > 14663-23-1 > DANTROLENE SODIUM $$$$ -- StrEd -- 21 20 0 0 0 0 0 0 0 0999 V2000 2.1830 -1.4958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3188 -1.9960 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1830 -0.4954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3188 -2.9964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9161 -1.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0519 -1.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4499 -1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4499 -0.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2032 -2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0622 -1.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2835 1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2885 2.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1525 3.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0217 2.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0316 1.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9061 1.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9161 0.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0519 -0.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4143 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4193 1.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2132 -3.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 1 0 0 0 2 4 1 6 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 7 1 0 0 0 0 9 10 1 0 0 0 0 10 18 1 0 0 0 0 11 20 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 8 1 0 0 0 0 20 19 1 0 0 0 0 21 9 1 0 0 0 0 M END > C18H39NO2 > 301.513 > 3102-56-5 > DL-ERYTHRO-DIHYDROSPHINGOSINE $$$$ -- StrEd -- 29 34 0 0 1 0 0 0 0 0999 V2000 -0.1398 0.5971 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6740 0.1831 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9676 0.0629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9844 1.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6404 1.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0599 -0.5747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0571 -1.4779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6964 -0.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2165 -1.3129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7243 2.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9547 0.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2768 2.1660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6024 0.9746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3021 -1.0137 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8205 -1.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7703 0.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3021 -1.8918 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8205 -1.8918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6628 -2.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4374 2.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6651 1.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6651 -0.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3379 -2.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4079 2.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4990 0.5272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9240 0.3565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0599 -2.4539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0392 -0.0797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0616 -2.8231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 2 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 6 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 2 0 0 0 0 16 22 2 0 0 0 0 18 23 1 0 0 0 0 20 24 2 0 0 0 0 8 14 1 0 0 0 0 10 12 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 21 24 1 0 0 0 0 2 25 1 1 0 0 0 3 26 1 6 0 0 0 7 27 1 1 0 0 0 14 28 1 6 0 0 0 17 29 1 6 0 0 0 M END > C20H22N2O2 > 322.41 > 509-15-9 > GELSEMINE $$$$ -- StrEd -- 34 34 0 0 1 0 0 0 0 0999 V2000 3.1110 -0.7359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4071 0.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1551 -1.0466 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9138 -1.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4059 0.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9102 1.0514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3571 -0.4683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8684 -2.0024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7309 -0.7502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9126 1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4071 1.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5447 -1.0609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8602 -2.0024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4561 -2.8099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4107 1.9496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9208 1.0705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8862 2.8099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4015 -0.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2676 -2.8004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6118 0.2199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5628 0.5351 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.5186 0.8409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8733 -0.4109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2521 1.4863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2591 0.1720 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.0142 -0.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5902 -0.5591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9329 0.9224 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.9700 -0.1720 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.6545 0.7693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2807 -1.1278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9208 0.1290 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.2533 1.7107 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1.3954 1.9210 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 1 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 6 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 1 0 0 0 13 19 1 6 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 5 9 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 M END > C10H14N5Na2O14P3 > 567.15 > 56001-37-7 > GUANOSINE-5'-TRIPHOSPHATE DISODIUM SALT $$$$ -- StrEd -- 29 31 0 0 0 0 0 0 0 0999 V2000 -4.7357 -0.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2437 -1.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2186 0.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4337 0.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2079 -1.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2443 -1.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2190 0.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3277 -0.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1820 -1.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7268 -0.3766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7369 -2.1343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6867 1.3509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 -0.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2052 0.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2209 0.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2913 1.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3059 1.2556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8230 2.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7979 0.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8223 2.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7972 0.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3145 1.2455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3139 1.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8061 0.3665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8312 2.1242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8055 0.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8306 2.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3277 1.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0389 -1.6423 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 21 22 1 0 0 0 0 27 28 2 0 0 0 0 M END > C21H32ClN5O2 > 421.97 > 33386-08-2 > BUSPIRONE HYDROCHLORIDE $$$$ -- StrEd -- 23 23 0 0 0 0 0 0 0 0999 V2000 1.8878 0.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0126 0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7629 0.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8759 2.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -0.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1611 0.9993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7629 -0.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6262 1.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0126 2.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7540 2.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8966 -0.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6992 0.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6262 2.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1493 1.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9114 -2.0075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7199 2.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7865 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 1.9810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4584 2.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7843 1.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1946 1.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7865 0.9165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6262 -0.7539 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 18 16 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 7 11 1 0 0 0 0 21 22 1 0 0 0 0 M END > C17H26ClNO4 > 343.85 > 35543-24-9 > BUFLOMEDIL HYDROCHLORIDE $$$$ -- StrEd -- 33 36 0 0 1 0 0 0 0 0999 V2000 -1.0543 -0.2785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9157 0.2142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1971 0.2142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0543 -1.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7771 -0.2785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9157 1.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1971 1.2084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7585 -0.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9157 -1.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7771 -1.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6341 0.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8112 0.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0543 1.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7585 1.5042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1800 2.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3155 0.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9157 -2.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6341 -1.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4911 -0.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1184 2.4770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0713 -3.2527 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -4.4911 -1.2685 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1084 2.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4586 3.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3353 -1.7485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7555 1.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7327 2.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3583 1.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3353 1.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9768 0.3428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0413 0.7243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9157 -0.7413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0729 -0.7413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 1 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 1 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 14 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 6 0 0 0 22 25 1 1 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 28 27 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 7 13 1 0 0 0 0 9 10 2 0 0 0 0 14 16 1 1 0 0 0 19 22 1 0 0 0 0 1 31 1 1 0 0 0 2 32 1 6 0 0 0 3 33 1 6 0 0 0 M END > C28H47IO > 526.59 > 6-BETA-IODOMETHYLNORCHOLESTEROL $$$$ -- StrEd -- 15 16 0 0 0 0 0 0 0 0999 V2000 -0.4310 -0.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 0.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2978 0.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4310 -1.2497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 1.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2978 -0.2504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2978 1.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1646 -0.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2978 -1.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4310 1.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2978 1.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1646 0.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1646 -1.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1646 1.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7794 -1.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 8 13 2 0 0 0 0 11 14 2 0 0 0 0 7 10 2 0 0 0 0 9 13 1 0 0 0 0 12 14 1 0 0 0 0 M END > C12H10N2O > 198.224 > 5144-89-8 > 1,10-PHENANTHROLINE MONOHYDRATE $$$$ -- StrEd -- 22 25 0 0 1 0 0 0 0 0999 V2000 0.4378 0.2539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4565 -0.7682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3011 0.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5034 0.5594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5034 -1.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3011 -1.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1643 0.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3011 1.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0798 -0.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9022 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1643 -0.7528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0276 0.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1643 2.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0866 -0.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8933 -2.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0276 1.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4854 -1.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8909 2.3015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4919 -1.3915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8909 -2.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4378 1.2605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4722 -1.7592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 12 16 2 0 0 0 0 14 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 5 9 2 0 0 0 0 7 11 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 1 21 1 6 0 0 0 2 22 1 6 0 0 0 M END > C16H14O4 > 270.285 > 32383-76-9 > MEDICARPIN $$$$ -- StrEd -- 34 33 0 0 0 0 0 0 0 0999 V2000 0.6990 -0.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6990 0.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1579 -0.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5596 -0.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5399 1.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1539 1.3485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1579 -1.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5596 -1.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5399 2.3237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6990 -2.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6791 2.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6990 -3.1370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9169 0.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9090 1.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7934 -0.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0562 -0.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7580 1.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0562 1.6367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7934 -1.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0562 -1.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7580 2.6355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9169 -1.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9050 3.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9169 -2.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0679 0.8904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0679 -0.2508 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2031 1.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8694 1.4867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9326 -0.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2703 -0.8469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2309 2.3790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3463 0.8904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9050 -1.7432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7934 -0.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 14 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 1 0 0 0 26 29 1 0 0 0 0 26 30 1 1 0 0 0 27 31 1 0 0 0 0 27 32 2 0 0 0 0 29 33 1 0 0 0 0 29 34 2 0 0 0 0 8 10 1 0 0 0 0 20 22 2 0 0 0 0 M END > C22H32N2O10 > 484.5 > 16589-24-5 > SYNEPHRINE TARTRATE $$$$ -- StrEd -- 23 23 0 0 0 0 0 0 0 0999 V2000 -2.9746 -1.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0920 -0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9746 -2.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8535 -0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2131 -1.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0920 0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0920 -2.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8535 -2.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7324 -1.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2131 -2.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2282 0.7513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7324 -2.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3644 0.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2282 1.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4845 0.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3334 0.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1859 0.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0348 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8835 1.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5644 2.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3382 2.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7324 1.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9409 1.3709 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 11 6 1 0 0 0 0 8 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 3 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 7 10 1 0 0 0 0 9 12 1 0 0 0 0 M END > C21H26ClN > 327.9 > 23031-25-6 > TERBINAFINE HYDROCHLORIDE $$$$ -- StrEd -- 12 11 0 0 1 0 0 0 0 0999 V2000 -0.2915 -0.4232 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2915 0.3735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2650 -1.2640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2962 -0.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2915 1.1703 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2962 0.3735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3296 -2.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 -1.2757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2650 1.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2962 1.1527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2329 -2.9016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1655 2.9016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 3 8 1 6 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 M END > C6H12O6 > 180.158 > 14431-43-7 > DEXTROSE $$$$ -- StrEd -- 11 9 0 0 0 0 0 0 0 0999 V2000 -0.5652 -0.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3726 -1.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7396 -0.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3357 -1.6316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1409 -0.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0263 0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9574 0.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0857 -1.0171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1479 1.6316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0444 0.9597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0857 0.5515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 M END > C6H10O5 > 162.142 > 6099-90-7 > PHLOROGLUCINOL DIHYDRATE $$$$ -- StrEd -- 29 31 0 0 1 0 0 0 0 0999 V2000 -1.7356 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7356 -0.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9196 -1.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5517 -1.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9196 0.2666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5517 0.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1074 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9075 -2.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5517 -2.7269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3676 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1074 -0.1951 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9196 1.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3676 -0.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7086 0.2666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1074 1.6599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7086 1.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5685 -0.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1074 2.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4123 0.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7524 3.1647 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2563 -0.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7524 4.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3845 -3.1925 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3964 -4.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3676 -3.1925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -3.1766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3964 -2.2093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9187 0.8438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9077 -0.7723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 1 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 23 27 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 10 13 2 0 0 0 0 15 16 1 0 0 0 0 5 28 1 6 0 0 0 11 29 1 1 0 0 0 M END > C20H30N2O3S2 > 410.6 > 66104-23-2 > PERGOLIDE MESYLATE $$$$ -- StrEd -- 14 14 0 0 1 0 0 0 0 0999 V2000 0.5721 -0.7188 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3382 -0.9848 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7945 0.2350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5260 -0.1319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9871 -1.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0467 -0.3198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5766 -1.9273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0929 0.8977 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2026 0.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9662 -1.6888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8358 0.6249 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9662 -0.5836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5466 1.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5584 1.9273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 1 5 1 6 0 0 0 2 6 1 0 0 0 0 2 7 1 1 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 6 0 0 0 11 13 1 6 0 0 0 8 9 1 1 0 0 0 8 11 1 0 0 0 0 M END > C7H14O7 > 210.184 > SEDOHEPTULOSAN MONOHYDRATE $$$$ -- StrEd -- 27 27 0 0 1 0 0 0 0 0999 V2000 0.4330 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4330 -0.7501 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2991 -0.7501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4330 -1.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1651 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 1.2499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4330 1.2499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1651 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1651 0.7501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0311 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1651 -1.7499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 -1.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0311 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7632 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7632 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 1.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7632 -1.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7632 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 6 0 0 0 1 4 1 0 0 0 0 2 5 1 6 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 23 26 2 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 M END > C18H16O9 > 376.32 > 62708-56-9 > (-)-DIBENZOYL-L-TARTARIC ACID MONOHYDRATE $$$$ -- StrEd -- 27 27 0 0 1 0 0 0 0 0999 V2000 0.3025 1.0157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2947 0.2299 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3045 0.8860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0904 1.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3007 0.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0746 -0.7131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9254 1.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0728 2.0845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5265 2.7681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9175 -0.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 -0.7996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5188 -1.5185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9352 1.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5286 2.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9273 -0.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5286 -1.3850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5482 2.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3319 0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3203 0.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5482 -1.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5580 2.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3340 0.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3261 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5501 -0.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9509 1.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9509 -0.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9588 -2.7681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 1 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 23 26 2 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 M END > C18H16O9 > 376.32 > 80822-15-7 > (+)-DIBENZOYL-D-TARTARIC ACID MONOHYDRATE $$$$ -- StrEd -- 38 41 0 0 1 0 0 0 0 0999 V2000 1.5872 -0.1650 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6164 -0.4722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1636 -0.9576 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3343 0.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3862 0.8136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6164 -1.4695 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2522 0.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5064 0.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5645 -1.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1611 -0.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2862 0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1334 1.4772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4381 1.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2522 -1.9703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1170 -0.4722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0334 0.8476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2370 2.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3091 0.4646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1170 -1.4695 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2522 -2.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9817 0.0286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8324 1.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9842 2.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9817 -1.9703 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1170 -2.4708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1170 -3.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5796 2.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8805 2.1410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9817 -2.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8464 -1.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9817 -0.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3785 3.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8464 -3.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7149 -1.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7149 -2.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5796 -3.4721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7225 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2522 -0.9690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 1 0 0 0 3 9 1 0 0 0 0 3 10 1 1 0 0 0 4 11 1 0 0 0 0 4 12 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 1 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 6 0 0 0 20 26 1 0 0 0 0 22 27 1 0 0 0 0 22 28 2 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 24 31 1 1 0 0 0 27 32 1 0 0 0 0 29 33 2 0 0 0 0 30 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 6 9 1 0 0 0 0 15 19 1 0 0 0 0 26 29 1 0 0 0 0 34 35 1 0 0 0 0 6 37 1 6 0 0 0 14 38 1 1 0 0 0 M END > C28H37ClO7 > 521.05 > 5534-09-8 > BECLOMETHASONE DIPROPIONATE $$$$ -- StrEd -- 12 12 0 0 1 0 0 0 0 0999 V2000 -0.2236 0.0905 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0837 -0.8679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5767 0.6844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1751 0.3955 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0628 -0.8679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5055 -1.6773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3861 0.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3861 1.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9157 -0.2763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6451 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3376 0.4047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3376 1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 1 0 0 0 5 10 1 1 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 5 7 1 0 0 0 0 M END > C6H8O6 > 176.126 > 32449-92-6 > D-GLUCURONO-3,6-LACTONE $$$$ -- StrEd -- 21 12 0 0 0 0 0 0 0 0999 V2000 -1.9844 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9844 -0.9384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1085 0.5659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8576 0.5577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1085 -1.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8576 -1.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1085 1.5669 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1085 -2.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9708 2.0674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1647 1.5451 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.4013 2.2742 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.2353 -2.9460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9844 -2.9460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8157 1.3764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7369 2.3611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8576 1.3247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7922 2.1979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7369 2.9460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8304 2.8454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2908 0.0462 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1.9681 -1.6348 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 M END > C4H20N3Na2O11P > 363.17 > 19333-65-4 > CREATINE PHOSPHATE DISODIUM SALT HEXAHYDRATE $$$$ -- StrEd -- 24 23 0 0 1 0 0 0 0 0999 V2000 0.8388 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0319 0.5114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8388 -1.0320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7156 0.5114 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0319 1.5161 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7521 -1.5253 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6136 0.0092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7156 1.2726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9028 2.0093 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8388 2.0093 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6410 -1.0046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7429 -2.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4843 0.5389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7826 1.5161 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9028 3.0232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6881 1.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8388 3.0049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5178 -1.4887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6410 -3.0232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6502 2.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7826 0.5114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6045 2.0276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5178 1.5161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9835 -1.2604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 2 1 1 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 6 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 1 0 0 0 7 13 1 1 0 0 0 9 14 1 0 0 0 0 9 15 1 1 0 0 0 10 16 1 0 0 0 0 10 17 1 6 0 0 0 11 18 1 6 0 0 0 12 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 1 0 0 0 16 22 1 0 0 0 0 20 23 2 0 0 0 0 7 11 1 0 0 0 0 M END > C12H24O12 > 360.32 > 3458-28-4 > MALTOSE MONOHYDRATE $$$$ -- StrEd -- 13 14 0 0 1 0 0 0 0 0999 V2000 -0.5948 -1.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5948 0.0217 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4399 -0.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3058 -1.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3058 0.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0732 0.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0732 -1.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2064 -1.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2064 0.0217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3058 1.5459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0732 -1.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9070 -0.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 0.9102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 2 3 1 0 0 0 0 8 9 1 0 0 0 0 2 13 1 1 0 0 0 M END > C10H16O2 > 168.236 > 14087-70-8 > (1R)-CHRYSANTHEMOLACTONE $$$$ -- StrEd -- 13 14 0 0 1 0 0 0 0 0999 V2000 -0.5948 -1.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5948 0.0217 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4399 -0.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3058 -1.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3058 0.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0732 0.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0732 -1.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2064 -1.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2064 0.0217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3058 1.5459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0732 -1.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9070 -0.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 0.9102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 2 3 1 0 0 0 0 8 9 1 0 0 0 0 2 13 1 6 0 0 0 M END > C10H16O2 > 168.236 > 14087-71-9 > (1S)-CHRYSANTHEMOLACTONE $$$$ -- StrEd -- 21 23 0 0 0 0 0 0 0 0999 V2000 0.0081 0.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0081 -0.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8129 0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6457 0.5010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8288 -0.8993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8129 -0.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6336 0.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6457 -0.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6336 -0.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4947 0.9959 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5229 -0.9275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3438 0.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3880 -0.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3438 -0.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2088 0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2088 -0.8993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3880 0.6136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 -0.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0699 0.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0699 -0.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0419 -0.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 19 21 2 0 0 0 0 M END > C15H13N3O2S > 299.353 > 43210-67-9 > FENBENDAZOLE $$$$ -- StrEd -- 15 14 0 0 0 0 0 0 0 0999 V2000 0.7616 -1.0210 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.2232 -0.8472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7616 -0.0209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6276 -1.5209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4196 -1.9606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 -1.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5652 0.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6276 0.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4936 -1.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8509 -1.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5500 0.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4936 -0.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4936 -2.2058 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8921 1.2057 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 2.2058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 9 12 1 0 0 0 0 M END > C7H17Cl2N2O3P > 279.103 > 6055-19-2 > CYCLOPHOSPHAMIDE MONOHYDRATE $$$$ -- StrEd -- 85 90 0 0 1 0 0 0 0 0999 V2000 -5.5510 2.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7668 1.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5257 2.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1120 3.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6405 1.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9359 1.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1590 1.8932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0838 3.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6481 4.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6295 0.2642 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6448 4.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4824 -0.2216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7559 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3560 0.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8928 0.2858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7453 -1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2406 -0.2321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3560 1.2566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0192 -0.1890 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.2301 -1.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1037 0.2427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1662 0.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0192 -1.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3450 -1.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9672 -0.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2821 -0.1781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1662 1.2997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1451 -1.6883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4279 -1.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2263 -2.7246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.8408 0.2212 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.9672 -1.2464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4186 0.3179 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7592 -2.0875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2446 -2.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6498 -0.2431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.1936 -0.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4296 1.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5450 -0.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6498 -1.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6465 -1.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5665 1.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3075 0.3289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5344 -1.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4913 -1.7318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5775 2.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2860 1.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1706 -0.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 3.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1491 1.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0337 0.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1381 2.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9183 -0.1240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0231 1.3428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0121 3.3498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7813 0.3720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6444 -0.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7708 1.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5184 0.3935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6659 -1.1058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 1.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3815 -0.0919 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5079 1.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6123 2.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2446 0.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3921 -1.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1076 -0.0919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2340 1.4078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2555 -1.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0679 0.4586 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1182 -1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2661 -2.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5317 -0.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0171 -0.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1545 -1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1507 -3.0587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8806 0.4155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0171 -1.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1617 -4.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7542 -0.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2771 -4.5690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0357 -4.5584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6173 0.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4913 -0.0703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6173 1.4188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 8 11 2 0 0 0 0 10 12 1 1 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 19 15 1 6 0 0 0 17 20 1 0 0 0 0 17 21 1 6 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 25 32 2 0 0 0 0 33 26 1 1 0 0 0 29 34 1 0 0 0 0 30 35 2 0 0 0 0 31 36 1 6 0 0 0 31 37 1 0 0 0 0 33 38 1 0 0 0 0 33 39 1 0 0 0 0 36 40 1 0 0 0 0 37 41 1 0 0 0 0 38 42 1 0 0 0 0 39 43 1 0 0 0 0 39 44 2 0 0 0 0 40 45 2 0 0 0 0 42 46 2 0 0 0 0 42 47 1 0 0 0 0 43 48 1 0 0 0 0 46 49 1 0 0 0 0 47 50 2 0 0 0 0 48 51 1 0 0 0 0 49 52 2 0 0 0 0 51 53 1 0 0 0 0 51 54 2 0 0 0 0 52 55 1 0 0 0 0 56 53 1 1 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 57 59 1 0 0 0 0 57 60 2 0 0 0 0 61 58 1 0 0 0 0 62 59 1 6 0 0 0 61 63 1 0 0 0 0 61 64 1 0 0 0 0 62 65 1 0 0 0 0 62 66 1 0 0 0 0 67 65 1 0 0 0 0 65 68 2 0 0 0 0 66 69 1 0 0 0 0 70 67 1 6 0 0 0 67 71 1 0 0 0 0 69 72 1 0 0 0 0 70 73 1 0 0 0 0 70 74 1 0 0 0 0 71 75 1 0 0 0 0 72 76 1 0 0 0 0 74 77 1 0 0 0 0 74 78 2 0 0 0 0 76 79 1 0 0 0 0 77 80 1 0 0 0 0 79 81 1 0 0 0 0 79 82 2 0 0 0 0 80 83 1 0 0 0 0 83 84 1 0 0 0 0 83 85 2 0 0 0 0 6 7 1 0 0 0 0 9 11 1 0 0 0 0 34 35 1 0 0 0 0 40 41 1 0 0 0 0 50 52 1 0 0 0 0 73 75 1 0 0 0 0 M END > C55H75N17O13 > 1182.31 > 33515-09-2 > LHRH $$$$ -- StrEd -- 15 15 0 0 0 0 0 0 0 0999 V2000 -2.1462 -0.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2691 0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0008 0.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1462 -1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4113 -0.0304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2787 1.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8875 0.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0424 -1.4868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4337 0.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -0.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2884 -0.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 0.4465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0521 -0.0720 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0201 -1.0516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.4369 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 8 10 2 0 0 0 0 M END > C8H9N3O4 > 211.177 > 65141-46-0 > NICORANDIL $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0999 V2000 M END > 0 > BETA-MANNACHROME $$$$ -- StrEd -- 36 38 0 0 1 0 0 0 0 0999 V2000 -0.0535 -1.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0535 -0.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9221 -1.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8108 -1.5838 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 0.8108 0.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9221 0.4166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7865 -1.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9221 -2.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6796 -1.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6796 -0.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9221 1.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6507 -1.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7865 -3.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5438 -1.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5438 0.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0535 1.9134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7865 1.9134 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6507 -2.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5193 -1.0848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7865 -4.0830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4080 -1.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4080 -0.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5438 1.4145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0535 2.9158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7865 2.9158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6507 1.4145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5193 -3.0849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2767 -1.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8419 -4.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2767 -1.5838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9221 3.4148 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8108 3.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6507 3.4148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9221 4.4171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5725 2.7643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8043 -3.0494 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 6 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 24 31 1 0 0 0 0 24 32 1 1 0 0 0 25 33 1 1 0 0 0 31 34 1 1 0 0 0 32 35 1 0 0 0 0 9 10 2 0 0 0 0 13 18 2 0 0 0 0 21 22 1 0 0 0 0 25 31 1 0 0 0 0 M END > C23H25ClO12 > 528.9 > 30113-37-2 > MALVIDIN-3-GALACTOSIDE CHLORIDE $$$$ -- StrEd -- 22 23 0 0 1 0 0 0 0 0999 V2000 0.4265 -0.2109 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2889 0.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4012 0.2426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4518 -1.2224 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2636 1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1737 -0.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2541 -0.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3758 -1.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3303 -1.7234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1325 1.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0362 0.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2541 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1547 0.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0362 1.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1166 2.7763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1230 -1.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0078 -0.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8956 1.8187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0078 -1.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1072 -2.7763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8956 0.1760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5237 1.7837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 6 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 8 12 1 0 0 0 0 11 14 1 0 0 0 0 17 19 1 0 0 0 0 M END > C15H16O7 > 308.288 > 18829-70-4 > (-)-CATECHIN HYDRATE $$$$ -- StrEd -- 33 37 0 0 1 0 0 0 0 0999 V2000 -1.5958 -1.0665 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4523 -1.5758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7110 -1.5758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3594 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5958 -0.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4523 -2.5656 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3130 -1.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1456 -1.0665 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7110 -2.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 0.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3130 -3.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5958 -3.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1695 -1.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1456 -0.1010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0869 -1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1335 -2.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1695 -2.5656 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7654 -3.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8039 -3.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0869 0.1939 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1335 0.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6202 -0.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0262 -3.0503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4343 1.1071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4000 1.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8161 1.8707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7474 2.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7131 2.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0606 3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0262 3.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4465 3.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 -0.6384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3594 -3.6242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 6 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 6 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 1 0 0 0 15 22 1 0 0 0 0 17 23 1 1 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 6 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 2 4 1 1 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 13 17 1 0 0 0 0 20 22 1 1 0 0 0 3 32 1 1 0 0 0 6 33 1 6 0 0 0 M END > C30H50O > 426.73 > 469-38-5 > CYCLOARTENOL $$$$ -- StrEd -- 21 22 0 0 1 0 0 0 0 0999 V2000 -1.2930 0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2930 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4309 0.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1550 0.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4309 1.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1550 1.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4309 0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4309 -1.0066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0170 0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1550 -1.0066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4309 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4309 3.0171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0170 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1550 3.0171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2930 -0.0148 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2930 -1.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1550 0.4634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1550 -1.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1550 -2.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0170 -3.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2930 -2.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 1 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 7 11 2 0 0 0 0 9 13 1 0 0 0 0 M END > C16H16O5 > 288.3 > 23444-65-7 > ALKANNIN $$$$ -- StrEd -- 26 27 0 0 1 0 0 0 0 0999 V2000 -1.0991 0.7226 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3846 -0.2231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1428 1.0296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8841 1.3043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4373 -0.2231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5567 -0.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5887 0.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0892 1.9967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7335 0.7406 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2867 -0.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6209 -1.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5452 0.6370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3783 -0.6262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0135 2.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6898 1.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2438 -1.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2285 -2.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4917 -2.1999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7665 1.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4321 0.4015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0931 -2.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3516 -2.2107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7335 1.9324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 1.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4321 1.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2225 0.2873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 6 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 15 1 1 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 2 0 0 0 0 12 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 5 9 1 0 0 0 0 14 19 1 0 0 0 0 M END > C14H17N3O9 > 371.3 > 2'3'4-TRIACETYL-6-AZAURIDINE $$$$ -- StrEd -- 22 23 0 0 0 0 0 0 0 0999 V2000 -0.0052 -0.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8663 -0.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8769 -0.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0052 -1.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7344 -0.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8839 0.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7624 -0.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8769 -2.2491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6061 -0.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0123 1.2515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6165 -0.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7624 -1.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6061 0.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4568 -0.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4847 -0.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6165 -2.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4741 1.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3282 -0.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4847 -1.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3458 -0.2433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3458 0.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4741 2.2491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 16 19 2 0 0 0 0 18 21 1 0 0 0 0 M END > C18H22O4 > 302.37 > 80226-00-2 > ENTERODIOL $$$$ -- StrEd -- 10 9 0 0 1 0 0 0 0 0999 V2000 0.2900 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2900 -0.8401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2825 0.8302 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2902 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2875 -1.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2902 -0.8551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2951 1.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2827 0.8376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 -2.4554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2800 2.4554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 3 8 1 1 0 0 0 5 9 1 0 0 0 0 7 10 2 0 0 0 0 M END > C5H10O5 > 150.131 > 31178-70-8 > D(+)-XYLOSE $$$$ -- StrEd -- 24 25 0 0 0 0 0 0 0 0999 V2000 -1.2794 -0.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4726 0.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1713 -0.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6113 -0.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8025 0.7028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4286 0.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5829 1.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2311 -1.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0127 -0.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3561 -0.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 0.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2016 2.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1292 -2.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9044 -0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0209 -1.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1249 1.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9706 -1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0041 -1.2352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6660 -1.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3225 -0.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6492 -1.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2993 -0.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9706 -0.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8015 1.6324 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 2 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 13 17 1 0 0 0 0 18 15 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 12 16 1 0 0 0 0 14 17 2 0 0 0 0 22 23 1 0 0 0 0 M END > C21H28ClNO > 345.91 > 3254-89-5 > DIFENIDOL HYDROCHLORIDE $$$$ -- StrEd -- 20 22 0 0 0 0 0 0 0 0999 V2000 2.2934 1.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2934 2.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4331 1.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 1.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4331 3.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 3.0828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5478 1.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7938 2.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5478 2.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3344 1.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3344 0.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1945 -0.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1945 -1.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0515 0.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0515 -1.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9085 -0.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9085 -1.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0515 -2.7878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7938 0.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9085 -3.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 18 20 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 16 17 1 0 0 0 0 M END > C15H12O5 > 272.257 > DEHYDROMETHYSTICIN $$$$ -- StrEd -- 15 16 0 0 0 0 0 0 0 0999 V2000 0.2744 -0.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6764 -0.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8618 0.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7029 -1.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6764 0.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5839 -0.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2864 0.9556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8510 0.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6922 -1.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5839 1.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4408 -0.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2675 -0.8497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4408 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4408 0.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2781 1.6513 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 2 0 0 0 0 5 7 1 0 0 0 0 9 12 1 0 0 0 0 11 14 1 0 0 0 0 M END > C12H15ClN2 > 222.717 > ELEAGNIN HCL, DL- $$$$ -- StrEd -- 29 32 0 0 0 0 0 0 0 0999 V2000 -1.6752 -3.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7768 -3.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6752 -4.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5525 -3.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7768 -2.4678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1163 -3.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7768 -5.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5525 -5.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4455 -3.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1003 -1.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1163 -4.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4455 -4.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1003 -0.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9353 -0.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7504 -0.4650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9353 0.5231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7967 1.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0847 1.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7967 2.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0847 2.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9353 2.5155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9353 3.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7650 3.9793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0847 3.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7650 5.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5683 3.4244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0687 4.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8878 5.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4455 3.8577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 8 12 2 0 0 0 0 13 10 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 16 14 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 25 28 2 0 0 0 0 26 29 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 20 21 1 0 0 0 0 27 28 1 0 0 0 0 M END > C24H28N2O3 > 392.5 > 57149-07-2 > NAFTOPIDIL $$$$ -- StrEd -- 22 24 0 0 0 0 0 0 0 0999 V2000 -0.9301 0.5006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5598 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1065 0.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2595 1.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3272 -1.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5253 -0.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4198 1.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7298 -0.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4230 2.1023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4133 -1.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0635 -1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2616 -0.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3886 1.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4941 -1.2787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4133 -2.7385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0290 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1766 1.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 2.7385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2367 -1.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7686 -2.3734 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9806 1.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7686 1.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 7 9 1 0 0 0 0 10 14 1 0 0 0 0 12 16 1 0 0 0 0 M END > C15H14FN3O3 > 303.293 > 78755-81-4 > FLUMAZENIL $$$$ -- StrEd -- 28 30 0 0 0 0 0 0 0 0999 V2000 -1.7492 -0.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8514 -1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7839 0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6152 -1.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0144 -0.7312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6864 -2.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9152 0.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6790 0.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5130 -0.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0174 0.2853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1854 -2.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0136 1.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5477 0.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6459 0.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6864 -1.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6864 -2.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2926 1.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6073 0.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6914 -1.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6914 -2.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8166 2.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4559 1.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1924 -2.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8216 2.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5515 2.2257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2118 -2.1388 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5477 2.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9578 -2.9236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 14 10 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 7 10 1 0 0 0 0 9 13 1 0 0 0 0 20 23 2 0 0 0 0 24 25 1 0 0 0 0 M END > C22H25Cl2N3O > 418.37 > 58581-89-8 > AZELASTINE HYDROCHLORIDE $$$$ -- StrEd -- 16 15 0 0 1 0 0 0 0 0999 V2000 -1.7432 -0.4641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8687 -0.9922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6089 -0.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7345 0.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0171 -0.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4777 -0.4698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6089 -1.9517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8744 1.0519 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8602 -1.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0171 0.4329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7033 -0.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7033 0.4415 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5976 0.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8318 0.9695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4777 0.4841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5976 1.9517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 6 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 M END > C8H14N2O5S > 250.276 > 636-58-8 > H-GLU(CYS-OH)-OH $$$$ -- StrEd -- 25 28 0 0 1 0 0 0 0 0999 V2000 -0.6397 -0.1752 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3783 0.1396 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0485 0.9774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6475 -1.2592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5385 -0.0406 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3783 1.2186 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0028 -0.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4039 -0.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3250 1.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8864 1.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9117 0.6906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3579 -1.5944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6706 -1.5867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2748 -0.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0210 0.3961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4039 1.5487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0665 -0.7439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0336 0.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6099 0.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2951 2.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7315 2.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0999 -0.8378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0999 0.6296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6119 -2.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3783 2.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 1 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 1 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 6 0 0 0 6 16 1 0 0 0 0 7 17 2 0 0 0 0 8 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 14 22 2 0 0 0 0 18 23 2 0 0 0 0 6 9 1 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 16 18 1 0 0 0 0 4 24 1 1 0 0 0 6 25 1 1 0 0 0 M END > C15H18O8 > 326.3 > 33570-04-6 > BILOBALIDE $$$$ -- StrEd -- 19 18 0 0 0 0 0 0 0 0999 V2000 -0.2330 0.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 0.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2669 1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2669 -0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7331 -0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7331 1.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2669 1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2669 -0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7331 -0.5001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7670 0.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2330 -1.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7670 0.3659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2330 -1.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7331 -2.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2672 -0.5001 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2330 -0.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3608 -0.9227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6090 -1.4396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 2.2320 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 11 9 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 15 12 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 2 0 0 0 0 8 10 2 0 0 0 0 M END > C12H21ClN2O3S > 308.829 > 959-24-0 > SOTALOL HYDROCHLORIDE $$$$ -- StrEd -- 13 13 0 0 1 0 0 0 0 0999 V2000 0.8654 -0.5019 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0012 -1.0026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8654 0.5019 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7320 -1.0026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8654 -0.5019 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0012 -1.9992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.0026 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7320 1.0026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 -1.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8654 0.5019 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7320 -1.0026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.9992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 3 8 1 6 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 1 0 0 0 7 12 1 6 0 0 0 10 13 1 1 0 0 0 7 10 1 0 0 0 0 M END > C7H14O6 > 194.185 > 10284-63-6 > D-PINITOL $$$$ -- StrEd -- 17 17 0 0 0 0 0 0 0 0999 V2000 0.9966 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2190 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7415 0.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4430 1.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7444 -0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 1.4829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3168 1.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7444 -0.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3183 1.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8922 -1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7444 0.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0183 -1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1810 -0.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2287 -1.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1676 -0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7511 -1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 M END > C16H30O > 238.414 > 541-91-3 > MUSCONE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0999 V2000 0.4310 0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 -0.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4334 0.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2929 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4334 -1.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2929 -1.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2953 0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4334 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1572 0.0169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2929 1.5192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2953 -0.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1572 -1.5192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 7 11 2 0 0 0 0 M END > C8H8O4 > 168.149 > 480-64-8 > 2,4-DIHYDROXY-6-METHYLBENZOIC ACID $$$$ -- StrEd -- 21 22 0 0 1 0 0 0 0 0999 V2000 -1.2928 0.9868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1505 1.4830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2928 -0.0096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4116 1.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0240 0.9868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1505 -0.5059 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4116 -0.5059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4617 0.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0240 -0.0096 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8858 1.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 -1.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3234 1.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9050 -0.5059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7476 0.9868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1853 1.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0355 1.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1853 0.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9165 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0432 -0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9165 0.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7476 -0.5253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 6 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 6 11 1 1 0 0 0 8 12 1 0 0 0 0 9 13 1 6 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 6 9 1 0 0 0 0 19 20 1 0 0 0 0 M END > C14H20O7 > 300.309 > 10338-51-9 > SALIDROSIDE $$$$ -- StrEd -- 24 27 0 0 1 0 0 0 0 0999 V2000 -0.3854 -0.0638 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3854 -1.0863 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5129 0.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2837 0.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3854 0.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2837 -1.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5129 -1.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4112 -0.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5129 1.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1853 -0.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1853 -1.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5035 -2.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4112 -1.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 0.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4112 1.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9434 -1.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5102 -2.7108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 1.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1759 -0.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9500 -1.6279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1918 1.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 1.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1918 2.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3854 -1.8603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 2 0 0 0 0 4 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 16 20 2 0 0 0 0 21 18 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 8 13 1 0 0 0 0 10 11 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 2 24 1 6 0 0 0 M END > C20H24O3 > 312.409 > 74285-86-2 > TRIPTOPHENOLIDE $$$$ -- StrEd -- 11 10 0 0 0 0 0 0 0 0999 V2000 -0.4357 -1.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3097 -0.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4260 -0.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1837 -1.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2974 -1.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0208 -0.7600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1714 -0.7600 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0208 0.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0208 -1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1714 0.2215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0208 1.2742 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 M END > C7H13NOS2 > 191.318 > 646-23-1 > ALYSSIN $$$$ -- StrEd -- 21 23 0 0 1 0 0 0 0 0999 V2000 -2.6941 -0.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6941 -1.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8286 -0.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6448 -0.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8286 -2.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6448 -2.0592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9630 -0.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2336 -1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9630 -1.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0975 -0.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7679 -0.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6335 -0.2502 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4990 -0.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6335 0.7502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3646 -0.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3646 0.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2336 -0.7467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 2.2507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2336 -1.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7679 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 18 20 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 16 17 1 0 0 0 0 12 21 1 6 0 0 0 M END > C15H14O5 > 274.273 > 20697-20-5 > METHYSTICIN $$$$ -- StrEd -- 78 85 0 0 1 0 0 0 0 0999 V2000 2.1810 -0.7454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0617 -0.2441 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2939 -0.2641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1810 -1.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 0.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0617 0.7451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0166 -0.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0617 -1.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4337 -0.7046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2939 0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2939 -2.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0504 1.0566 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1946 1.2800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5858 0.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4337 -1.7341 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4470 -0.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4337 0.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4027 1.9776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2285 2.2759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4470 -2.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3005 -0.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7618 2.9124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3983 2.1266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7795 2.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3005 -1.6933 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0068 -3.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7449 -3.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 3.5627 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7847 3.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1741 -2.1813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0548 3.2241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 4.5448 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7598 3.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0412 -1.6800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2962 3.8744 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4206 5.1951 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1207 4.8834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1190 4.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9083 -2.1813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0412 -0.6774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3547 3.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4791 4.8565 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6035 6.1774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1349 4.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5161 4.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9083 -3.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7754 -1.6800 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9014 -0.1761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5758 4.1654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7138 5.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7754 -3.6782 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7685 -0.6774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6356 -2.1746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9014 0.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3590 3.8067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6423 -3.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7754 -4.6805 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6356 -0.1761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8429 1.1582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1379 4.4365 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5148 2.8244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5025 -3.6782 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6423 -5.1818 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9083 -5.1818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0727 4.0843 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9822 5.4255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4496 2.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5025 -4.6805 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3696 -3.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6423 -6.1774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2285 3.0953 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8449 4.7141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3696 -5.1818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1349 -3.8270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1633 2.7362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2939 -1.2533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0617 1.8152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4337 -2.6690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 6 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 1 0 0 0 12 18 1 0 0 0 0 13 19 1 1 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 18 22 1 1 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 28 22 1 6 0 0 0 23 29 1 0 0 0 0 25 30 1 1 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 34 30 1 1 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 32 37 1 1 0 0 0 33 38 2 0 0 0 0 34 39 1 0 0 0 0 34 40 1 0 0 0 0 35 41 1 6 0 0 0 35 42 1 0 0 0 0 36 43 1 6 0 0 0 38 44 1 0 0 0 0 38 45 1 0 0 0 0 39 46 1 6 0 0 0 39 47 1 0 0 0 0 40 48 1 0 0 0 0 41 49 1 0 0 0 0 42 50 1 1 0 0 0 51 46 1 1 0 0 0 47 52 1 0 0 0 0 47 53 1 1 0 0 0 48 54 1 1 0 0 0 55 49 1 6 0 0 0 51 56 1 0 0 0 0 51 57 1 0 0 0 0 52 58 1 6 0 0 0 54 59 1 0 0 0 0 55 60 1 0 0 0 0 55 61 1 0 0 0 0 56 62 1 0 0 0 0 57 63 1 0 0 0 0 57 64 1 6 0 0 0 60 65 1 0 0 0 0 60 66 1 1 0 0 0 61 67 1 0 0 0 0 62 68 1 0 0 0 0 62 69 1 1 0 0 0 63 70 1 1 0 0 0 65 71 1 0 0 0 0 65 72 1 6 0 0 0 68 73 1 6 0 0 0 69 74 1 0 0 0 0 71 75 1 6 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 1 0 0 0 21 25 1 0 0 0 0 36 42 1 0 0 0 0 48 52 1 0 0 0 0 63 68 1 0 0 0 0 67 71 1 0 0 0 0 3 76 1 6 0 0 0 6 77 1 1 0 0 0 15 78 1 6 0 0 0 M END > C53H90O22 > 1079.28 > 11021-13-9 > GINSENOSIDE RB2 $$$$ -- StrEd -- 16 15 0 0 0 0 0 0 0 0999 V2000 -0.4992 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3775 -0.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4992 -2.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4018 -0.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3905 0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2543 -1.1418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4018 -2.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3775 -2.6031 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2501 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2543 0.8626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2501 -2.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2543 1.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4061 2.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 2.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9062 2.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9578 -0.0943 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 9 11 1 0 0 0 0 M END > C12H19Cl2NO > 264.194 > 56776-01-3 > TULOBUTEROL HYDROCHLORIDE $$$$ -- StrEd -- 12 13 0 0 0 0 0 0 0 0999 V2000 -0.4684 0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4684 -0.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4885 0.8329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 1.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4885 -0.8004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 -1.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0672 0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1819 0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1819 -0.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0567 0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0562 -1.0033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0562 0.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 3 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 M END > C8H4N2OS > 176.199 > 939-69-5 > 2-CYANO-6-HYDROXYBENZOTHIAZOLE $$$$ -- StrEd -- 26 27 0 0 0 0 0 0 0 0999 V2000 -1.6957 0.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5517 -0.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6957 1.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8185 -0.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4205 0.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5517 -1.2696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5517 1.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0588 0.1867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8310 -1.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4205 1.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2684 -0.2917 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.5434 2.7259 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.9150 -0.3253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3103 -1.2780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1874 0.1113 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.3533 3.2925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7208 3.2798 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7963 0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6608 -0.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7616 -1.3242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6095 0.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7730 -1.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2514 -0.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2096 -2.4155 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1874 -2.5496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7311 -3.2925 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 7 10 1 0 0 0 0 22 23 2 0 0 0 0 M END > C12H7N5O9 > 365.22 > 16915-70-1 > NIFURSOL $$$$ -- StrEd -- 21 22 0 0 0 0 0 0 0 0999 V2000 -0.4862 -0.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 -1.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3968 -1.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4862 0.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2056 -0.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 -2.1537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2797 -0.6667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3860 -2.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 0.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2056 0.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2056 -2.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2905 0.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2591 -3.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0991 -2.2216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0267 1.0205 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4289 0.8453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6086 1.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6398 1.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0947 2.7720 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6550 3.6657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0991 2.8721 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 9 10 2 0 0 0 0 17 18 2 0 0 0 0 M END > C12H9N3O5S > 307.287 > 55981-09-4 > NITAZOXANIDE $$$$ -- StrEd -- 40 41 0 0 1 0 0 0 0 0999 V2000 -2.8822 1.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8822 2.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0577 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7620 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0577 2.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7362 2.7864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1926 1.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0577 -0.1657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7620 -0.1657 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1926 2.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0577 3.7619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7362 3.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3386 0.8097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8970 -0.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6012 -0.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5153 1.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5251 -1.5754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3655 0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5153 2.2931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5241 -1.6859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0809 -2.3669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2195 1.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3655 -0.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8834 -2.4405 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9204 -0.8724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0565 -2.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0846 0.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1066 -2.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1926 -3.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0846 -0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9459 -2.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0944 -1.3767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0686 -2.3153 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9349 -3.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3767 -0.8724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9483 -2.8233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5742 -1.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8133 -2.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7765 -1.3509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6012 -2.8233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 6 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 21 1 1 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 6 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 6 0 0 0 27 30 2 0 0 0 0 28 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 35 1 1 0 0 0 33 36 1 1 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 7 10 2 0 0 0 0 32 33 1 0 0 0 0 M END > C29H40N2O9 > 560.64 > 30562-34-6 > GELDANAMYCIN $$$$ -- StrEd -- 23 24 0 0 0 0 0 0 0 0999 V2000 -1.4857 1.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5296 1.2732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4857 2.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3456 1.0708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0515 2.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1776 0.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5296 2.8868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3456 3.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2255 1.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8051 0.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2255 2.5846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0819 1.0840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1338 -0.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1165 -0.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5029 -1.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4684 -1.9304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4799 -1.3761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4279 -2.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1339 -2.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7564 -3.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0819 -1.3528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1166 -1.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8084 -3.0892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 6 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 13 10 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 5 7 2 0 0 0 0 9 11 1 0 0 0 0 M END > C14H19N5O4 > 321.34 > 104227-87-4 > FAMCICLOVIR $$$$ -- StrEd -- 32 36 0 0 0 0 0 0 0 0999 V2000 -0.6833 1.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1161 0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6847 0.7908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1303 1.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2965 1.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7864 -0.6576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8639 0.1547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6977 -0.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5072 2.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4170 2.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5158 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6775 -0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3395 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5887 -0.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9198 -0.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 -2.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5042 -0.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9297 -0.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8309 -2.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4153 -0.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4327 -1.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5244 -1.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0013 -0.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9454 -2.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6576 -0.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9254 -0.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 -2.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1690 0.7994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6561 0.0988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4153 -1.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4555 1.5473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5444 1.1345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 2 0 0 0 0 26 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 19 21 2 0 0 0 0 27 30 2 0 0 0 0 31 32 2 0 0 0 0 M END > C25H28N6O > 428.54 > 138402-11-6 > IRBESARTAN $$$$ -- StrEd -- 20 23 0 0 0 0 0 0 0 0999 V2000 -0.4626 -0.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1070 0.4906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4654 -0.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5161 -0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8744 -1.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5348 1.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0134 0.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4654 0.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3530 -0.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5161 -1.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2702 -0.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0427 2.1431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0241 1.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3530 1.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2328 -0.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4573 -2.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2220 -0.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2328 0.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2220 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2328 -2.0175 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 14 18 2 0 0 0 0 16 19 2 0 0 0 0 19 20 1 0 0 0 0 6 8 1 0 0 0 0 12 13 1 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 M END > C16H13ClN2O > 284.745 > 22232-71-9 > MAZINDOL $$$$ -- StrEd -- 34 38 0 0 1 0 0 0 0 0999 V2000 -1.5443 0.3373 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0436 1.2090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5234 0.3149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0623 -0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8215 1.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0236 1.2090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5653 2.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0504 -0.5010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0243 1.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5331 -1.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0534 -0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5563 0.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9258 -0.5123 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5422 -1.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9258 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0212 -2.1815 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.5958 0.3782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4661 0.3074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6226 -1.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4461 0.1285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7158 1.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5429 -0.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4669 -0.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1837 0.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9177 -1.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0422 1.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1561 0.5272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 -2.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5958 -1.2648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1121 1.8685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0637 -0.5234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7091 1.9581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4341 0.3260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7991 -1.5219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 2 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 1 0 0 0 19 22 1 0 0 0 0 20 23 1 6 0 0 0 20 24 1 1 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 25 29 2 0 0 0 0 6 7 1 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 15 18 1 0 0 0 0 20 22 1 0 0 0 0 2 30 1 1 0 0 0 3 31 1 6 0 0 0 6 32 1 1 0 0 0 8 33 1 1 0 0 0 13 34 1 6 0 0 0 M END > C24H29ClO4 > 416.94 > 427-51-0 > CYPROTERONE ACETATE $$$$ -- StrEd -- 33 34 0 0 0 0 0 0 0 0999 V2000 2.3832 -0.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3886 -0.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8925 -1.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9165 0.4396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 -1.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 0.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3832 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9351 0.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3886 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1058 0.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3886 1.2949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8638 -3.0103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4157 1.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6151 -0.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8534 -3.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9351 2.1790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4343 1.3237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6336 -0.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3483 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1140 -1.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1140 0.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3285 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1328 -1.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1328 0.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8618 -1.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0540 -2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6133 -0.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6317 -0.4398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1125 0.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5789 1.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0882 2.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5502 3.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0540 2.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 7 9 1 0 0 0 0 24 27 1 0 0 0 0 M END > C27H30O6 > 450.53 > 64506-49-6 > SOFALCONE $$$$ -- StrEd -- 19 20 0 0 0 0 0 0 0 0999 V2000 0.0113 0.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8841 0.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8504 0.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0113 -0.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 0.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9037 1.7738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7231 0.3199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8476 -1.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7233 -0.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6157 0.7437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7766 2.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7429 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5793 0.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5793 -1.2574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4717 0.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6157 -1.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4548 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 -2.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4717 -0.6455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 7 3 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 8 9 1 0 0 0 0 17 19 1 0 0 0 0 M END > C14H22N2O3 > 266.34 > 13171-25-0 > TRIMETAZIDINE $$$$ -- StrEd -- 27 28 0 0 0 0 0 0 0 0999 V2000 0.6195 -1.5777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2074 -0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 -1.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2074 -2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1584 -1.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6195 0.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1406 -1.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 -0.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1584 -2.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9675 -0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0540 -1.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 -2.8508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8810 -0.8966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8630 0.5046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8630 -2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1586 -0.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7767 -1.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0721 -0.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8810 -0.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 2.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7933 1.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7933 1.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6756 2.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6756 2.8508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7174 1.8873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7171 1.8873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6518 2.6342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 18 19 2 0 0 0 0 M END > C19H24N2O6 > 376.41 > 74103-07-4 > KETOROLAC TROMETHAMINE $$$$ -- StrEd -- 14 14 0 0 1 0 0 0 0 0999 V2000 0.2420 -0.4310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2613 0.4406 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2684 -1.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2533 -0.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2508 0.4334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2348 1.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2460 -1.2882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7588 -1.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7444 -0.4238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7564 1.3146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2491 2.1477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7564 -2.1477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7677 -1.3219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7677 -0.4503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 6 0 0 0 6 11 1 0 0 0 0 7 12 1 6 0 0 0 8 13 1 0 0 0 0 9 14 1 1 0 0 0 7 9 1 0 0 0 0 M END > C8H17NO5 > 207.227 > 72432-03-2 > MIGLITOL $$$$ -- StrEd -- 24 24 0 0 0 0 0 0 0 0999 V2000 3.0308 0.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 0.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0308 -0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1647 0.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7629 0.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 1.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -1.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1651 -1.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 0.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7629 -0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6289 0.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 0.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6289 -1.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4330 0.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 1.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6289 -1.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 0.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1651 0.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0312 0.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8968 0.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0312 1.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7629 0.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6289 0.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7629 1.9999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 7 10 2 0 0 0 0 M END > C21H26O3 > 326.44 > 55079-83-9 > ACITRETIN $$$$ -- StrEd -- 22 25 0 0 0 0 0 0 0 0999 V2000 0.4868 0.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9187 1.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1195 -0.4442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4868 0.0976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4868 2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9255 1.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7455 -1.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1097 -0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2598 0.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4786 2.3504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2433 2.8071 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0932 2.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3781 -2.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7507 -1.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2598 1.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1181 0.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9900 2.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3739 -2.0259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1181 2.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9817 0.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9735 -2.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9900 1.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 14 18 1 0 0 0 0 20 22 1 0 0 0 0 M END > C17H20N4S > 312.439 > 132539-06-1 > OLANZAPINE $$$$ -- StrEd -- 30 33 0 0 0 0 0 0 0 0999 V2000 4.7190 -1.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7190 -0.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8009 -1.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5545 -1.6623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8009 0.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5545 0.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 -1.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4487 -1.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 -0.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4487 -0.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1652 -1.7446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3136 -1.7033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3181 -1.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4355 -1.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4117 -1.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2768 -1.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1712 -1.2621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1712 -0.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0948 -1.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0948 0.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9363 -1.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9363 -0.2559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7424 0.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6249 -0.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7424 1.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4781 0.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6249 -1.1914 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.6249 1.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4781 1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3136 -0.2384 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 21 22 1 0 0 0 0 28 29 2 0 0 0 0 M END > C23H27Cl2N3O2 > 448.39 > 129722-12-9 > ARIPIPRAZOLE $$$$ -- StrEd -- 30 30 0 0 0 0 0 0 0 0999 V2000 3.3137 0.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1908 1.0165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3137 -0.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4715 1.0165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0272 0.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1908 1.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1908 -0.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5944 0.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0272 -0.4936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9046 0.9817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1908 -1.9401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7173 1.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8463 -1.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1946 0.5111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0252 1.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1946 -0.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9546 0.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6710 -0.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8083 1.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5944 -0.4181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6506 0.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5045 1.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6506 -0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3875 0.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5045 -0.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3875 -0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2531 -0.9990 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.2531 -1.9981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1185 -0.4936 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1185 0.4763 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 14 12 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 7 9 1 0 0 0 0 25 26 2 0 0 0 0 M END > C19H28ClN5O5 > 441.91 > 130636-43-0 > NIFEKALANT $$$$ -- StrEd -- 22 24 0 0 1 0 0 0 0 0999 V2000 -2.0916 -0.3775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1511 -0.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0916 -1.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9470 0.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1511 0.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5630 -0.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1323 -1.7047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9470 -1.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8277 -0.3775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2956 1.3492 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0382 1.3241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7235 -2.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8277 -1.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5693 0.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2956 2.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4058 1.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5944 2.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4058 2.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3841 0.9562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4029 2.5665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9093 1.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8277 0.1918 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 7 3 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 10 5 1 6 0 0 0 5 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 6 7 1 0 0 0 0 9 13 1 0 0 0 0 17 18 1 0 0 0 0 20 21 1 0 0 0 0 M END > C17H18ClN3O > 315.802 > 132907-72-3 > RAMOSETRON HYDROCHLORIDE $$$$ -- StrEd -- 21 22 0 0 1 0 0 0 0 0999 V2000 -1.1212 0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2601 0.2114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1212 1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0047 0.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2601 -0.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6084 0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2601 2.1994 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0047 2.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8771 0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5971 -1.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6084 1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2601 3.2964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8771 1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5971 -2.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 -2.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6084 3.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2826 -2.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4245 -2.7460 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2826 -3.8092 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8771 0.5260 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 1 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 1 0 0 0 8 14 2 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 7 12 1 0 0 0 0 9 14 1 0 0 0 0 16 18 2 0 0 0 0 M END > C17H18Cl3N > 342.69 > 79559-97-0 > SERTRALINE HYDROCHLORIDE $$$$ -- StrEd -- 38 41 0 0 1 0 0 0 0 0999 V2000 0.1478 1.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1478 2.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9829 0.8910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6952 0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6952 2.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9829 2.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8180 1.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9829 -1.1149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5303 1.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6832 -0.0440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5303 2.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6832 3.8677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8180 2.3654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1878 -1.5982 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3695 0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3695 2.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7450 2.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7850 1.7620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1878 -2.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6274 -1.1149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2285 1.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3695 -0.1719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2285 2.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3695 3.8677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5482 2.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7611 3.9717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6274 -3.0288 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4505 -1.5982 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0636 0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0636 2.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4505 -2.5413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6274 -3.9717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2537 -1.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8987 1.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8987 2.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2537 -2.9928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8987 0.4754 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7142 0.3715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 14 8 1 1 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 6 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 2 0 0 0 0 16 23 1 0 0 0 0 16 24 2 0 0 0 0 17 25 1 0 0 0 0 17 26 2 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 23 30 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 6 0 0 0 28 33 1 6 0 0 0 29 34 2 0 0 0 0 30 35 2 0 0 0 0 31 36 1 6 0 0 0 7 13 1 0 0 0 0 9 11 2 0 0 0 0 21 23 2 0 0 0 0 28 31 1 0 0 0 0 34 35 1 0 0 0 0 3 38 1 1 0 0 0 M END > C26H28ClNO9 > 533.96 > 57852-57-0 > IDARUBICIN HCL $$$$ -- StrEd -- 11 10 0 0 1 0 0 0 0 0999 V2000 -1.3058 0.8028 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3155 -0.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 1.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1483 1.3010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 -0.6801 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4032 0.7907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 2.2735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4393 -1.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4032 -2.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 -1.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1483 -2.2735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > C6H13NO3S > 179.24 > 13189-98-5 > FUDOSTEINE $$$$ -- StrEd -- 56 59 0 0 1 0 0 0 0 0999 V2000 -0.7658 -3.9326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5426 -4.3324 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7658 -2.9699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0337 -4.3548 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3872 -3.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5426 -5.2839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5426 -2.4969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1992 -4.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0337 -5.3740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3872 -2.9868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7658 -5.7569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5426 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6699 -2.0355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9255 -3.2570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8219 -5.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1867 -2.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3646 -1.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8895 -1.1852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6722 -2.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8770 -3.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3646 0.1211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1473 -1.4948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4603 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5259 0.5827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1473 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4603 -0.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2936 -2.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7658 0.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5259 1.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1473 1.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2936 -0.1831 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0169 0.5827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7658 -0.6165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3646 1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2936 2.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1888 -0.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0169 2.5083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4378 2.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0988 2.9475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0277 -0.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 2.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8389 2.9813 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6159 2.4914 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8558 3.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6722 2.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8389 3.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6159 1.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5990 4.3324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4603 3.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5990 5.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3106 4.3324 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4603 5.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3106 5.3177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1721 3.8032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1888 5.8075 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0277 4.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 6 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 7 3 1 6 0 0 0 4 8 1 0 0 0 0 4 9 1 6 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 1 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 1 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 14 19 1 0 0 0 0 14 20 1 6 0 0 0 21 17 1 0 0 0 0 17 22 2 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 1 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 28 32 1 0 0 0 0 28 33 2 0 0 0 0 29 34 1 0 0 0 0 31 35 1 0 0 0 0 31 36 1 6 0 0 0 37 32 1 6 0 0 0 35 38 1 0 0 0 0 35 39 2 0 0 0 0 36 40 1 0 0 0 0 37 41 1 0 0 0 0 37 42 1 0 0 0 0 38 43 1 0 0 0 0 41 44 2 0 0 0 0 41 45 1 0 0 0 0 42 46 1 6 0 0 0 43 47 1 6 0 0 0 48 44 1 1 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 49 51 1 0 0 0 0 50 52 1 0 0 0 0 51 53 1 0 0 0 0 51 54 1 1 0 0 0 53 55 1 1 0 0 0 54 56 1 0 0 0 0 7 10 1 0 0 0 0 30 34 1 0 0 0 0 42 43 1 0 0 0 0 52 53 1 0 0 0 0 M END > C43H68ClNO11 > 810.47 > 137071-32-0 > PIMECROLIMUS $$$$ -- StrEd -- 16 16 0 0 0 0 0 0 0 0999 V2000 0.9451 -0.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6458 -0.8463 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.6193 0.7621 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.1842 -0.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2324 0.6754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4669 -0.5406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1972 -1.5952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9956 -1.5952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0864 1.5952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4669 0.5164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8849 1.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7982 -0.4779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1401 0.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6313 -1.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1466 0.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4669 -0.4779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 2 0 0 0 0 12 4 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 M END > C5H10N2O7P2 > 272.091 > 118072-93-8 > ZOLEDRONIC ACID $$$$ -- StrEd -- 20 22 0 0 1 0 0 0 0 0999 V2000 0.7309 0.7274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2175 1.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 -0.2206 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3165 1.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2216 2.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0821 0.5313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4632 -1.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9965 -0.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7281 2.3484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0900 2.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9507 1.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0547 -1.8394 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5372 -1.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0006 -1.5289 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9545 2.0288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0941 3.5331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8150 0.5247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7494 -2.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8150 -2.1122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4217 -3.5331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 1 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 1 0 0 0 14 19 1 6 0 0 0 18 20 1 0 0 0 0 5 9 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 M END > C12H15N5O3 > 277.283 > 142217-69-4 > ENTECAVIR $$$$ -- StrEd -- 87 92 0 0 0 0 0 0 0 0999 V2000 -7.5813 0.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7374 -0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5813 1.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4421 -0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8770 0.2192 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.7374 -1.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4421 1.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7374 1.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2781 0.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8770 1.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0003 -0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1870 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5813 -1.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2781 1.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1223 -0.2112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1803 0.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5813 -2.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4421 -1.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1223 1.6885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1223 -1.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3198 -0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4421 -3.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2781 -1.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1223 2.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5246 0.2192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3198 -1.2174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2781 -2.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4421 -4.1884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6396 -0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1385 -3.2468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5976 -4.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8034 0.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1385 -4.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0568 -0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8606 0.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6966 -0.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5163 0.2596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3767 -0.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2130 0.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3767 -1.2014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0572 -0.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8770 0.2596 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.7133 -0.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8770 1.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4466 -1.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5330 0.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7133 -1.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7133 1.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5330 1.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3527 -0.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5737 -1.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3527 1.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1969 0.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5979 -2.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4176 -1.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1969 1.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0167 -0.2112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4583 -3.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2781 -1.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0167 1.6885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0167 -1.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2943 -2.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4746 -4.1073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0167 2.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1143 -3.1819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6386 -4.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1385 -4.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8199 -3.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3152 -4.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3152 -2.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1624 -3.5716 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2730 -4.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2730 -2.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1382 -2.3215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1624 -4.7648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4532 -3.5716 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.7841 -3.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9010 3.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3880 4.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3880 2.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0810 3.5312 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3541 4.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3541 2.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 2.3052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0810 4.7648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2745 3.5150 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8656 3.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 2 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 25 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 39 41 1 0 0 0 0 42 41 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 43 46 1 0 0 0 0 43 47 1 0 0 0 0 44 48 1 0 0 0 0 46 49 2 0 0 0 0 46 50 1 0 0 0 0 47 51 1 0 0 0 0 49 52 1 0 0 0 0 50 53 2 0 0 0 0 51 54 2 0 0 0 0 51 55 1 0 0 0 0 52 56 2 0 0 0 0 53 57 1 0 0 0 0 54 58 1 0 0 0 0 55 59 2 0 0 0 0 56 60 1 0 0 0 0 57 61 1 0 0 0 0 58 62 2 0 0 0 0 58 63 1 0 0 0 0 60 64 1 0 0 0 0 62 65 1 0 0 0 0 63 66 1 0 0 0 0 65 67 1 0 0 0 0 68 69 2 0 0 0 0 68 70 1 0 0 0 0 71 68 1 0 0 0 0 69 72 1 0 0 0 0 70 73 2 0 0 0 0 71 74 2 0 0 0 0 71 75 2 0 0 0 0 71 76 1 0 0 0 0 72 77 2 0 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 81 78 1 0 0 0 0 79 82 1 0 0 0 0 80 83 2 0 0 0 0 81 84 2 0 0 0 0 81 85 2 0 0 0 0 81 86 1 0 0 0 0 82 87 2 0 0 0 0 8 10 1 0 0 0 0 9 14 1 0 0 0 0 23 27 1 0 0 0 0 48 49 1 0 0 0 0 53 56 1 0 0 0 0 59 62 1 0 0 0 0 73 77 1 0 0 0 0 83 87 1 0 0 0 0 M END > C65H82N2O18S2 > 1243.5 > 64228-79-1 > ATRACURIUM BESYLATE $$$$ -- StrEd -- 10 10 0 0 1 0 0 0 0 0999 V2000 -0.7282 0.2323 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4032 -0.7427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0878 0.7933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6599 0.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5983 -0.7427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9738 -1.5589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9088 0.2323 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8309 1.5589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1664 -1.5589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8309 0.5838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 1 0 0 0 7 10 1 6 0 0 0 5 7 1 0 0 0 0 M END > C5H10O5 > 150.131 > 147-81-9 > L(-)-ARABINOSE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0999 V2000 0.4020 0.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4020 -0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5152 0.9605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2614 0.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5152 -1.1652 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4300 0.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1546 0.4501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2614 1.9331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4300 -0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5152 -1.9331 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.1546 -1.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 6 9 1 0 0 0 0 M END > C6H6N2O3 > 154.125 > 51037-30-0 > ACIPIMOX $$$$ -- StrEd -- 28 31 0 0 1 0 0 0 0 0999 V2000 -0.1134 0.1421 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7736 -0.3430 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9744 -0.3717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1134 1.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6060 0.1421 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7736 -1.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9744 -1.3763 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8326 0.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9744 0.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7449 1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6060 1.1754 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5761 -0.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1134 -1.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8326 -1.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6937 -0.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5474 1.4624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6175 2.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1244 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6937 -1.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5520 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5520 1.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9808 2.3752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5520 -1.8901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5520 1.1754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0932 -0.8568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7593 0.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7266 -0.8482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9744 -2.3752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 1 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 1 6 0 0 0 16 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 7 13 1 0 0 0 0 10 11 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 1 25 1 6 0 0 0 2 26 1 1 0 0 0 5 27 1 6 0 0 0 7 28 1 6 0 0 0 M END > C21H32O3 > 332.48 > 434-07-1 > OXYMETHOLONE $$$$ -- StrEd -- 39 44 0 0 0 0 0 0 0 0999 V2000 0.7241 1.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2271 0.8094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7241 2.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5901 0.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8148 1.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5361 -0.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2271 2.4274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5901 2.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4561 1.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8147 1.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5140 -0.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4561 2.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5901 3.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3220 0.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3147 2.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8230 -1.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1832 0.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2358 1.0253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4268 -0.3760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3145 2.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8013 -1.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1615 0.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9051 0.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4438 2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4047 -0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4705 -0.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9050 0.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9051 -1.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4488 -0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4049 -0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9050 -1.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7574 -1.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1176 -0.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7357 -2.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0886 -2.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0959 -0.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4049 -1.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3976 -3.6186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1103 -2.4594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 18 14 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 21 26 1 0 0 0 0 23 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 28 31 2 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 33 36 2 0 0 0 0 34 37 2 0 0 0 0 35 38 1 0 0 0 0 35 39 2 0 0 0 0 5 7 2 0 0 0 0 9 12 1 0 0 0 0 22 26 2 0 0 0 0 23 25 2 0 0 0 0 30 31 1 0 0 0 0 36 37 1 0 0 0 0 M END > C33H30N4O2 > 514.63 > 144701-48-4 > TELMISARTAN $$$$ -- StrEd -- 29 29 0 0 1 0 0 0 0 0999 V2000 -4.6532 -0.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6532 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7836 0.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5490 0.2976 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7836 -1.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5121 -1.6996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9299 -0.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3764 -0.0922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4397 0.9194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6163 0.8722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9299 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3764 -1.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0447 0.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1805 -0.1293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3109 0.3452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1805 -1.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5480 -0.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3913 0.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2344 -0.1820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0934 0.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9471 -0.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0934 1.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7796 0.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9471 -1.2463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9471 1.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7796 1.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8640 -1.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7071 -1.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4397 0.4083 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 6 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 7 11 2 0 0 0 0 25 26 1 0 0 0 0 M END > C20H29ClN2O5S > 444.98 > 106463-17-6 > TAMSULOSIN HYDROCHLORIDE $$$$ -- StrEd -- 33 34 0 0 0 0 0 0 0 0999 V2000 -0.3471 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3471 0.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2300 1.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5320 1.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5320 -0.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2300 -0.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2300 2.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1093 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5320 2.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4189 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4942 -0.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5320 -1.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2300 -1.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3471 3.0622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1093 3.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9960 1.5377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1093 0.0094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4189 3.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2980 1.5377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4189 0.3151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2716 -0.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3471 -2.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8753 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1771 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2263 -0.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7544 1.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0640 1.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0074 -1.1113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3545 0.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8337 -2.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7544 -2.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4829 -3.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8488 -1.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 2 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 2 0 0 0 0 11 21 2 0 0 0 0 12 22 1 0 0 0 0 16 23 1 0 0 0 0 19 24 1 0 0 0 0 21 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 9 14 1 0 0 0 0 13 22 2 0 0 0 0 M END > C26H33NO6 > 455.55 > 103890-78-4 > LACIDIPINE $$$$ -- StrEd -- 28 31 0 0 0 0 0 0 0 0999 V2000 0.8794 0.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8794 1.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7467 -0.2695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0122 -0.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7467 1.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0122 1.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7467 -1.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6106 0.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8553 0.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0122 -1.2680 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6106 1.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7467 2.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8553 1.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0122 2.7333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2457 -2.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2442 -2.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7190 -0.2695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4779 1.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7190 1.7346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5829 0.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7190 -1.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3175 1.2646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4950 2.7678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4501 -0.2695 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5829 -1.7691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4501 -1.2680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3175 0.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5829 -2.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 7 3 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 17 9 1 0 0 0 0 11 18 1 0 0 0 0 13 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 1 0 0 0 25 28 1 1 0 0 0 8 11 2 0 0 0 0 9 13 1 0 0 0 0 15 16 1 0 0 0 0 25 26 1 0 0 0 0 M END > C19H22F2N4O3 > 392.41 > 110871-86-8 > SPARFLOXACIN $$$$ -- StrEd -- 15 16 0 0 1 0 0 0 0 0999 V2000 -0.1384 -0.7818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1384 0.2218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6952 -1.4047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8998 -1.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0067 0.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7298 0.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3618 -2.3831 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6481 -2.2824 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0067 1.7223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8687 0.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7298 1.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8997 -3.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1384 2.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8687 -2.9902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1384 3.2199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 1 1 0 0 0 9 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 7 8 1 0 0 0 0 11 13 1 0 0 0 0 M END > C8H11N3O3S > 229.26 > 134678-17-4 > LAMIVUDINE $$$$ -- StrEd -- 34 35 0 0 0 0 0 0 0 0999 V2000 -3.9239 0.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9192 1.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9888 0.5221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7953 0.3177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0024 2.1197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7864 2.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4214 1.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6575 -0.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6576 0.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6531 1.8292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7864 3.3360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6726 -0.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0144 0.1316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0341 -0.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6241 0.6808 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.6285 -0.3268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6181 0.4857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3063 1.6205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5001 -0.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2808 1.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5001 -1.8291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2610 1.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3716 -2.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9239 1.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2430 -1.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3716 -3.3360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9088 1.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6017 2.7416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1099 -2.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7436 -0.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7423 -0.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5715 2.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6576 0.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7090 0.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 1 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 24 28 2 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 27 34 1 0 0 0 0 5 7 2 0 0 0 0 9 10 1 0 0 0 0 M END > C20H32N5O8P > 501.48 > 142340-99-6 > ADEFOVIR DIPIVOXIL $$$$ -- StrEd -- 33 36 0 0 0 0 0 0 0 0999 V2000 -1.2350 0.6087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2053 0.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1652 -0.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4689 1.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7352 0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5799 1.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0923 -0.7633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3172 -0.9186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3972 0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7327 -0.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5700 1.9172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9641 2.5660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5251 -1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2632 1.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3972 -0.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9236 -1.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7273 0.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7152 0.9327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2181 -2.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1293 0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2632 -0.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1293 -0.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9951 -0.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8612 -0.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9954 -1.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8612 0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7273 -0.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8612 -2.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0522 1.3395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6702 1.3395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7273 -1.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3612 2.2906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 2.2906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 26 29 1 0 0 0 0 26 30 2 0 0 0 0 27 31 2 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 5 7 1 0 0 0 0 21 22 1 0 0 0 0 28 31 1 0 0 0 0 32 33 2 0 0 0 0 M END > C24H26N6O3 > 446.51 > 144689-24-7 > OLMESARTAN $$$$ -- StrEd -- 35 38 0 0 0 0 0 0 0 0999 V2000 -4.3672 0.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2330 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3672 -0.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5009 1.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0992 0.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2330 2.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5009 -0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2330 -0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6351 0.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9650 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0992 2.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5009 -1.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2330 -1.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7688 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6351 -0.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9650 2.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3672 -2.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9030 0.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7688 -0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9030 -0.0171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0368 -0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8291 -0.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6953 -0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5611 -0.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4274 -0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5611 0.9831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2932 -0.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4274 -1.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1595 -0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2932 -2.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1595 -1.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0253 -2.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7664 -2.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9650 -2.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4478 -1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 9 4 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 11 16 1 0 0 0 0 13 17 2 0 0 0 0 19 20 1 0 0 0 0 30 31 2 0 0 0 0 M END > C32H39NO2 > 469.67 > 90729-43-4 > EBASTINE $$$$ -- StrEd -- 17 17 0 0 1 0 0 0 0 0999 V2000 2.3689 0.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3689 -0.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 0.6633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2224 0.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4819 -0.8781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1862 -0.8238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7293 0.0091 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 -1.4276 0.5676 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4276 -0.4772 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3147 1.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5224 1.0642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3147 -0.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5224 -0.9556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2224 0.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2224 -0.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4354 1.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4535 -1.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 1 0 0 0 9 12 1 0 0 0 0 9 13 1 6 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 5 7 1 0 0 0 0 14 15 1 0 0 0 0 8 16 1 6 0 0 0 9 17 1 1 0 0 0 M END > C8H14N2O4Pt > 397.29 > 61825-94-3 > OXALIPLATIN $$$$ -- StrEd -- 27 28 0 0 0 0 0 0 0 0999 V2000 -2.3723 -0.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3455 -0.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0905 0.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6777 -0.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3488 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1476 1.1225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7314 1.6056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7349 -0.6426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2212 -1.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4864 -1.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9663 2.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1309 -1.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2279 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4965 -2.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 2.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1309 -2.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9933 -0.6426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3656 -3.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7752 1.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 3.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6844 2.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 1.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4093 0.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4092 2.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2213 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2279 1.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 0.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 2 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 14 18 1 0 0 0 0 26 27 1 0 0 0 0 M END > C21H23NO4S > 385.48 > 81110-73-8 > RACECADOTRIL $$$$ -- StrEd -- 16 15 0 0 1 0 0 0 0 0999 V2000 1.3518 -0.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3518 -1.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3059 -0.1192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4714 0.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4714 -1.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3059 -1.7485 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8839 -0.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3937 -0.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3937 -1.4304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8537 -0.9611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2472 -1.9656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1351 -1.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9692 -1.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8537 -1.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2179 1.9648 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2498 1.9656 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 1 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 M END > C10H19Cl2N3S > 284.252 > 104632-25-9 > PRAMIPEXOLE DIHYDROCHLORIDE $$$$ -- StrEd -- 34 36 0 0 0 0 0 0 0 0999 V2000 -2.5490 -0.1031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1928 0.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7055 -0.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4048 -0.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2495 0.8403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6927 1.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9245 -0.0593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7242 -1.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2731 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6982 1.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0562 -0.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1417 -0.6341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8247 -0.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9975 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6804 -0.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8658 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9975 0.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5488 -0.0593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7341 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8658 1.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4171 -0.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5488 0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7341 0.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2918 -0.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4171 1.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2918 0.9465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 1.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0159 0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8658 1.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0159 2.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8658 2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7341 0.9279 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7809 -2.9331 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 18 15 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 5 7 1 0 0 0 0 20 23 2 0 0 0 0 25 26 1 0 0 0 0 31 32 1 0 0 0 0 M END > C25H33Cl2N5O2 > 506.47 > 82752-99-6 > NEFAZODONE HYDROCHLORIDE $$$$ -- StrEd -- 22 24 0 0 0 0 0 0 0 0999 V2000 1.5355 -0.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2344 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6376 -0.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5286 -0.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3771 1.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0565 1.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2117 -0.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6376 -1.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8568 0.7665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4911 0.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3771 2.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0565 2.3509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1096 -0.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2117 -2.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3701 1.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4911 2.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1096 -1.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3701 2.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9968 -2.2043 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8568 -1.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7781 -2.7361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1774 -2.7361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 19 17 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 2 0 0 0 0 6 9 1 0 0 0 0 14 17 2 0 0 0 0 16 18 2 0 0 0 0 M END > C17H14O4S > 314.362 > 162011-90-7 > ROFECOXIB $$$$ -- StrEd -- 35 35 0 0 0 0 0 0 0 0999 V2000 5.6392 -1.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5109 -0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6392 -1.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7742 -0.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3826 -1.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5109 -2.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9026 -1.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7941 0.4789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3826 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2213 -0.5513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 -0.4853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2213 -2.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1659 -1.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 -0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4424 -1.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4424 -0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2942 -1.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1659 -0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0376 -1.0070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9026 -0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7742 -1.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6459 -0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7742 -2.0106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5109 -1.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6459 0.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3826 -0.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5109 1.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3826 0.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2213 -1.0070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2213 0.9874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1452 1.4629 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1452 2.4862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1452 0.4789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1489 1.4629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8190 1.4629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 4 1 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 28 30 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 2 0 0 0 0 31 35 2 0 0 0 0 6 9 1 0 0 0 0 27 28 1 0 0 0 0 M END > C22H34N2O10S > 518.59 > 3215-70-1 > HEXOPRENALINE SULPHATE $$$$ -- StrEd -- 17 18 0 0 0 0 0 0 0 0999 V2000 -0.4590 -0.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4590 -1.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3161 0.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3931 0.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3931 -1.7153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3161 -1.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1731 -0.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3161 1.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2501 -0.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2501 -1.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1731 -1.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1584 1.7568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 0.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 -1.7421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0130 -1.7568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0130 -0.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 1.3294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 7 11 1 0 0 0 0 9 10 1 0 0 0 0 M END > C12H10O5 > 234.208 > 53696-74-5 > ARMILLARISIN A $$$$ -- StrEd -- 33 35 0 0 0 0 0 0 0 0999 V2000 1.6390 0.7828 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2884 -0.0885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 0.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0682 1.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3605 -0.2119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8660 -0.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1544 0.1753 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1401 1.4037 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5306 0.9363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2203 0.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7939 -0.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4307 2.1447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3647 -1.4504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3352 2.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6424 1.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9394 2.7855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5404 0.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0983 0.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5404 -0.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3547 1.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6424 -0.4122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3547 -0.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1692 0.8161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1692 -0.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7644 -1.7909 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2303 -1.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7359 -1.7909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7644 -2.7855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7644 -0.8029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6390 -1.8075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2965 1.4537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0599 -0.8529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1692 0.3488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 8 12 1 6 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 22 24 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 25 29 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 19 21 1 0 0 0 0 23 24 1 0 0 0 0 1 31 1 1 0 0 0 5 32 1 6 0 0 0 7 33 1 6 0 0 0 M END > C20H26N2O7S > 438.5 > 115956-13-3 > DOLASETRON MESYLATE $$$$ -- StrEd -- 17 18 0 0 1 0 0 0 0 0999 V2000 0.4304 0.2534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4304 1.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2941 -0.2347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4459 -0.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2941 1.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1548 0.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4459 -1.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1548 1.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2941 2.7571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0341 -0.2534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3098 -1.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4304 3.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1735 -1.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3098 -2.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0341 -1.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1735 -3.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0341 -2.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 6 8 1 0 0 0 0 16 17 2 0 0 0 0 M END > C14H16O3 > 232.279 > 587-63-3 > DIHYDROKAVAIN $$$$ -- StrEd -- 34 36 0 0 1 0 0 0 0 0999 V2000 0.4234 -1.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4234 -0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2702 -1.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4444 -1.7505 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -0.4444 0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2702 0.2506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2702 -2.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1549 -1.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2997 -1.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2997 -0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2702 1.2322 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1549 -3.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0227 -1.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1590 -1.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1590 0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1549 1.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4234 1.7420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0227 -2.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1549 -4.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8906 -1.2280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0438 -1.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0438 -0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1590 1.2322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1549 2.7531 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4234 2.7531 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4444 1.2322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8906 -3.2418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8906 -1.7505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2702 3.2586 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0227 3.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4444 3.2586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2702 4.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8695 2.7531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5202 -3.0565 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 11 6 1 1 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 6 0 0 0 18 27 1 0 0 0 0 21 28 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 1 0 0 0 25 31 1 1 0 0 0 29 32 1 6 0 0 0 30 33 1 0 0 0 0 9 10 2 0 0 0 0 13 18 2 0 0 0 0 21 22 1 0 0 0 0 25 29 1 0 0 0 0 M END > C21H21ClO12 > 500.84 > 6906-38-3 > DELPHINIDIN-3-GLUCOSIDE CHLORIDE $$$$ -- StrEd -- 27 29 0 0 0 0 0 0 0 0999 V2000 -1.4037 -0.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4037 0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4419 -0.8285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2553 -1.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4419 0.7917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2553 0.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -0.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1022 -0.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1197 1.7260 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 -3.1022 0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 -0.0229 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9767 -1.0355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6063 -0.8698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6063 0.8147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8605 -0.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5913 -0.8698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7350 -1.0355 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8605 0.4697 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0885 -0.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0885 -1.7260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0689 -0.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5545 0.8515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0689 -1.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5796 -0.8698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0654 1.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7350 0.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 2 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 15 12 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 25 27 1 0 0 0 0 5 7 1 0 0 0 0 8 10 1 0 0 0 0 23 24 1 0 0 0 0 M END > C16H14F2N3NaO4S > 405.36 > 138786-67-1 > PANTOPRAZOLE SODIUM $$$$ -- StrEd -- 37 38 0 0 1 0 0 0 0 0999 V2000 -4.1536 -0.8010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6551 -1.6662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1564 -0.8010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2749 -0.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6684 -2.6914 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4184 -0.7875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8030 -3.1529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5471 -3.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5531 -0.3039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4184 -1.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9111 -2.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7897 -4.1425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7009 -0.7875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5531 0.7035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5531 -2.3009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7009 -1.7994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1776 -0.3039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1776 -2.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0296 -1.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8951 -2.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0296 -0.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7336 -1.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6480 -2.2743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7336 -0.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5576 -1.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5576 -0.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5471 -0.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5339 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6951 1.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7040 2.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8431 2.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9377 2.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1257 3.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2824 2.6561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1124 4.1425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4774 0.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5069 -1.8747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 6 4 1 6 0 0 0 5 7 1 0 0 0 0 5 8 1 6 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 6 0 0 0 9 13 1 0 0 0 0 9 14 1 1 0 0 0 10 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 1 0 0 0 16 18 1 6 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 2 3 1 0 0 0 0 15 16 1 0 0 0 0 1 36 1 6 0 0 0 2 37 1 1 0 0 0 M END > C26H44O9 > 500.63 > 12650-69-0 > MUPIROCIN $$$$ -- StrEd -- 40 43 0 0 0 0 0 0 0 0999 V2000 -2.5324 0.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6660 0.4791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5324 1.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4042 0.4791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6660 -0.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7994 0.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6660 2.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4042 2.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2708 0.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7994 -1.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5324 -1.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7994 1.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6660 3.4987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2708 1.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1376 0.5005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7994 -2.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0511 -0.5113 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5324 -2.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1104 2.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1376 2.4812 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0794 0.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2129 -0.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6660 -2.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9768 2.0130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1104 3.5470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7468 0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2032 -0.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6660 -3.5470 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.5692 -1.6523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7875 0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2763 -0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2763 1.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7673 0.4575 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3021 -0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3021 1.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7468 0.4575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7673 -0.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7673 1.4372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8070 0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8273 0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 15 9 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 12 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 19 24 1 0 0 0 0 19 25 2 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 27 29 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 33 30 1 0 0 0 0 31 34 2 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 33 37 2 0 0 0 0 33 38 2 0 0 0 0 34 39 1 0 0 0 0 39 40 1 0 0 0 0 7 12 1 0 0 0 0 9 14 1 0 0 0 0 18 23 1 0 0 0 0 26 27 1 0 0 0 0 35 39 2 0 0 0 0 M END > C26H23F3N4O6S > 576.55 > 100490-36-6 > TOSUFLOXACIN TOSILATE $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0999 V2000 M END > 0 > NALPHA-CBZ-L-AK $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0999 V2000 M END > 0 > 53237-59-5 > URUSHIOL $$$$ -- StrEd -- 15 13 0 0 0 0 0 0 0 0999 V2000 -0.0671 1.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9991 1.4382 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.8527 1.4505 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.5575 0.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4648 0.1964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9677 0.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4504 0.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9991 2.3923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9115 1.1236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8527 2.3556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4334 0.5624 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.1037 -0.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5941 -1.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1427 -2.3923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9677 0.5746 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 2 0 0 0 0 3 9 1 0 0 0 0 3 10 2 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > C4H12NNaO7P2 > 271.079 > 121268-17-5 > ALENDRONATE SODIUM $$$$ -- StrEd -- 39 38 0 0 1 0 0 0 0 0999 V2000 -2.7741 -0.3480 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2874 -1.1580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8538 -0.3480 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2189 0.4621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8500 -1.9679 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2115 -1.1464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3822 -1.1768 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3822 0.4505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1392 0.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7473 1.3404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8957 -1.9868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3901 -2.8082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6221 -1.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4203 -1.4431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6145 1.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6145 -0.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4545 -2.8082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6827 -0.3669 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1202 2.1123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6258 -0.3669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2415 0.4393 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0972 0.4393 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6941 1.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2377 0.4505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 1.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0821 0.4393 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6221 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5538 -0.4505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4852 -2.8386 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4852 -3.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -2.8273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4964 -1.7435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5003 -2.8386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0513 2.7170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9868 2.7283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0513 1.7397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9298 2.7170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0628 3.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7931 1.1390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 3 8 1 1 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 6 0 0 0 6 13 1 0 0 0 0 7 14 1 6 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 11 17 1 1 0 0 0 18 14 1 6 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 6 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 2 0 0 0 0 29 33 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 2 0 0 0 0 34 38 2 0 0 0 0 7 11 1 0 0 0 0 23 25 1 0 0 0 0 22 39 1 1 0 0 0 M END > C17H39N5O14S2 > 601.65 > 55779-06-1 > ASTROMICIN SULPHATE $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0999 V2000 M END > 0 > 12174-11-7 > ATTAPULGITE $$$$ -- StrEd -- 20 22 0 0 1 0 0 0 0 0999 V2000 0.4850 -1.4424 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3087 -0.8818 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7842 -2.3841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3006 -0.8692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7999 -1.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2929 0.1134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2283 -1.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7416 -2.3841 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2393 -3.1620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0659 -1.4549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2692 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8235 -0.4031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2864 -3.1903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9887 -1.1558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6187 1.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0110 2.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5887 1.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3732 3.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9887 2.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3684 3.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 6 0 0 0 2 6 1 1 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 6 0 0 0 10 14 1 6 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 19 20 2 0 0 0 0 M END > C14H18O6 > 282.293 > 4-METHYL-4,5-O-BENZYLIDENE-ALPHA-D-GLUCOSE $$$$ -- StrEd -- 39 40 0 0 1 0 0 0 0 0999 V2000 0.1489 0.9442 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1011 0.5368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3056 1.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0619 0.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6896 1.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3244 -0.2782 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1982 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7045 1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3174 -0.0313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0501 2.3980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9866 0.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4145 1.7710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3957 2.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6066 1.8611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4272 -0.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1863 -0.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5900 1.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3636 -0.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6779 -0.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8917 0.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9795 3.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4467 2.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1863 -1.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5814 1.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6379 -1.1480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1842 -1.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3737 -0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0681 -2.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9614 2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6466 -2.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4238 -0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0681 -3.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8987 -1.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3580 3.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9371 2.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1450 -3.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6536 -2.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9371 -1.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9371 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 6 0 0 0 2 6 1 0 0 0 0 2 7 1 6 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 2 0 0 0 0 4 11 2 0 0 0 0 4 12 1 0 0 0 0 13 5 1 0 0 0 0 5 14 2 0 0 0 0 6 15 1 0 0 0 0 6 16 1 1 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 1 0 0 0 11 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 2 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 23 28 2 0 0 0 0 24 29 2 0 0 0 0 26 30 2 0 0 0 0 27 31 2 0 0 0 0 28 32 1 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 30 37 1 0 0 0 0 31 38 1 0 0 0 0 31 39 1 0 0 0 0 9 15 1 0 0 0 0 11 18 1 0 0 0 0 M END > C35H52O4 > 536.8 > 11079-53-1 > HYPERFORIN $$$$ -- StrEd -- 33 36 0 0 1 0 0 0 0 0999 V2000 1.2620 0.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 0.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4154 0.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2620 -0.9323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0484 0.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1499 1.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4154 1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1603 -1.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0484 -0.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9106 0.5529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2776 2.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4829 1.9864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9001 -1.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3346 1.4983 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9106 -2.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7623 -0.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1969 1.9864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3346 0.4855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7727 -2.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6608 -1.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0695 1.4723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1969 -0.0027 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4571 -0.0235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6450 -2.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0695 0.4855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9314 1.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1969 -0.9893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5074 -2.9160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9314 -0.0235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7936 1.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6557 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5074 1.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6557 2.9265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 14 12 1 1 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 6 0 0 0 19 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 1 0 0 0 22 27 1 1 0 0 0 24 28 1 0 0 0 0 25 29 1 6 0 0 0 26 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 20 24 2 0 0 0 0 22 25 1 0 0 0 0 M END > C23H22O10 > 458.42 > 71385-83-6 > 6''-O-ACETYLDAIDZIN $$$$ -- StrEd -- 29 33 0 0 1 0 0 0 0 0999 V2000 1.2642 0.7717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1563 0.2551 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3722 0.2551 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2867 1.8081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0482 0.7588 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1563 -0.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8846 -0.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3722 -0.7844 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5198 0.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3722 1.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1563 2.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0696 1.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0482 1.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3231 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9434 0.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2642 -1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5198 -1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4086 0.2551 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9306 2.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4086 -0.7844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5198 -2.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3037 0.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4258 1.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2310 0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4492 2.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9434 1.1022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2642 -0.1748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3722 2.3246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3722 -1.8080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 1 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 6 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 6 0 0 0 6 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 13 19 2 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 6 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 8 16 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 18 20 1 0 0 0 0 25 26 1 0 0 0 0 1 27 1 1 0 0 0 4 28 1 6 0 0 0 8 29 1 1 0 0 0 M END > C20H22O6 > 358.39 > ISOCOLUMBIN $$$$ -- StrEd -- 21 22 0 0 1 0 0 0 0 0999 V2000 0.8338 1.0653 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1424 0.1101 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6447 1.6431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1510 1.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1272 0.1101 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5712 -0.6943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4589 1.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8108 0.5269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7116 -0.7239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4169 -0.6024 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4141 1.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7924 0.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4116 -0.5137 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 4.1363 0.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4687 -0.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1042 1.6988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4436 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1765 -0.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1363 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8429 -1.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8244 -1.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 6 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 5 7 1 0 0 0 0 20 21 1 0 0 0 0 M END > C13H15N3O5 > 293.279 > METHYL 3-DEOXY-3-AZIDO-5-O-BENZOYL-D-XYLOFURANOSE $$$$ -- StrEd -- 19 20 0 0 1 0 0 0 0 0999 V2000 0.8333 1.0663 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1416 0.1149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6468 1.6437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1509 1.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1258 0.1149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5740 -0.6888 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.4605 1.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8103 0.5316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7098 -0.7218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 1.3254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7912 0.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1335 0.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4671 -0.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0996 1.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4446 0.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1750 -0.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1335 -0.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8410 -1.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8252 -1.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 6 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 5 7 1 0 0 0 0 18 19 1 0 0 0 0 M END > C13H15IO5 > 378.16 > METHYL 3-DEOXY-3-IODO-5-O-BENZOYL-D-XYLOFURANOSE $$$$ -- StrEd -- 22 24 0 0 1 0 0 0 0 0999 V2000 0.6964 -0.6700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6868 -0.6700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3762 0.2644 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3762 -1.6339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9836 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9923 -1.6133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 0.8580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5702 0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1843 -2.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9181 0.5260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3283 -0.1646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8484 -3.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6171 -3.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6469 -0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2687 0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 1.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0268 -0.5348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7485 1.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4294 1.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9366 2.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6469 2.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8888 3.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 3 8 1 1 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 21 22 2 0 0 0 0 M END > C16H20O6 > 308.331 > METHYL 2,3-O-ISOPROPYLIDEN-5-O-BENZOYL-D-RIBOFURNAOSE $$$$ -- StrEd -- 35 37 0 0 1 0 0 0 0 0999 V2000 0.8577 -0.2637 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8577 0.7529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7347 -0.7634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0158 -0.7634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0158 1.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7347 1.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8577 1.7067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 -0.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7347 -1.7627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8787 -0.2637 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0158 -1.7627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8787 0.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0158 2.2658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 0.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7347 2.2658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8683 -2.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5907 -2.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7522 -0.7634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7522 1.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 1.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6258 -0.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7522 -1.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6258 0.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7522 2.2658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3657 0.7809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4573 2.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4922 -0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4922 1.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3657 -0.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3657 0.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4922 2.2658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4677 -1.7977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8577 -1.2072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8787 -1.1687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 1 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 4 11 1 1 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 12 20 1 0 0 0 0 14 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 1 0 0 0 20 24 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 21 27 2 0 0 0 0 22 28 1 0 0 0 0 24 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 8 14 2 0 0 0 0 10 12 1 0 0 0 0 22 24 2 0 0 0 0 30 31 1 0 0 0 0 1 34 1 1 0 0 0 10 35 1 1 0 0 0 M END > C22H26N2O9 > 462.46 > 17086-28-1 > DOXYCYCLINE MONOHYDRATE $$$$ -- StrEd -- 21 21 0 0 1 0 0 0 0 0999 V2000 -0.8611 0.2503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7249 -0.2503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0027 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8611 1.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5887 0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7249 -1.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8528 0.2503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0027 -1.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7249 1.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5887 1.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5970 -1.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7112 -0.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4663 -1.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 0.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7029 -1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4663 -0.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5722 1.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6162 -1.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8253 -1.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4663 -1.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5503 1.4443 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 9 10 1 0 0 0 0 18 20 1 0 0 0 0 M END > C17H27ClN2O > 310.867 > 132112-35-7 > ROPIVACAINE HCL $$$$ -- StrEd -- 22 24 0 0 1 0 0 0 0 0999 V2000 -1.3196 -0.2336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4528 -0.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3196 0.7640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1841 -0.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3124 -1.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4068 -0.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4479 -1.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4528 1.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1841 1.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0509 -0.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 -0.7131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4068 0.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4068 -2.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0509 0.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7362 2.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7386 2.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 -1.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1768 -0.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1913 -2.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0509 -0.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1768 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3124 1.6961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 6 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 11 17 2 0 0 0 0 18 11 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 8 12 1 0 0 0 0 10 14 1 0 0 0 0 13 17 1 0 0 0 0 3 22 1 1 0 0 0 M END > C20H30O > 286.458 > 511-15-9 > TOTAROL $$$$ -- StrEd -- 34 39 0 0 0 0 0 0 0 0999 V2000 -2.3222 -1.2452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2980 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1944 -1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4137 -1.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9998 -2.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1498 0.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4096 0.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1863 -2.5191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4177 -2.6124 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9916 -3.0788 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1296 1.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0220 -0.1907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3893 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3303 -2.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9691 -3.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0790 -3.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2574 1.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7561 0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5172 1.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3265 1.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4767 2.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 1.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4075 3.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2554 2.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0869 1.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 3.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9835 1.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0160 2.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8920 3.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7561 2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9124 4.0766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1152 -2.1540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4767 -2.9490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0443 -4.0766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 13 17 2 0 0 0 0 23 24 1 0 0 0 0 27 28 2 0 0 0 0 8 32 1 6 0 0 0 9 33 1 6 0 0 0 10 34 1 1 0 0 0 M END > C28H28O3 > 412.53 > 106685-40-9 > ADAPALENE $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0999 V2000 M END > 0 > (2S,3S)-CBZ-N-FORM $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0999 V2000 M END > 0 > (2S,3S)-N-BOC-FORM $$$$ -- StrEd -- 23 25 0 0 0 0 0 0 0 0999 V2000 -0.8840 -0.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8354 -0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3028 -1.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4558 0.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8354 -1.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7194 -0.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9238 -2.2207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6057 -1.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5231 0.2906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0339 1.1165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7194 -2.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5728 -0.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6913 -3.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0768 -0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9391 1.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5728 -1.8903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9607 1.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 2.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7194 0.7464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 2.2207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8752 3.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5728 1.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2606 -2.2422 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 7 3 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 11 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 5 7 1 0 0 0 0 9 14 1 0 0 0 0 12 16 1 0 0 0 0 20 22 1 0 0 0 0 M END > C17H19ClN4O > 330.82 > 122852-69-1 > ALOSETRON HYDROCHLORIDE $$$$ -- StrEd -- 23 24 0 0 0 0 0 0 0 0999 V2000 3.5834 0.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7607 -0.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4853 -0.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4992 1.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8536 -0.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3228 0.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3168 1.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0211 -0.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2238 1.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1239 -0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1151 -1.6405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0514 1.7892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6839 -0.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5908 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5996 -1.7892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4086 -0.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3254 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4097 0.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1383 -1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3168 0.8871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0501 -0.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1443 0.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0514 0.7285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 7 9 1 0 0 0 0 21 22 1 0 0 0 0 M END > C19H16O4 > 308.334 > 24939-16-0 > BIS(4-HYDROXYCINNAMOYL)METHANE $$$$ -- StrEd -- 27 26 0 0 0 0 0 0 0 0999 V2000 1.7382 -2.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8742 -2.0100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2769 -3.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2749 -3.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5572 -1.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8742 -1.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0034 -0.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0103 0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8329 -1.0290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8639 0.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8536 0.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8639 1.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8536 1.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7449 2.4712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0103 2.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 2.4609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6192 1.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6122 1.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 2.4712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6192 0.9775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4556 2.4953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6019 0.9878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3366 1.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 3.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3366 2.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4625 3.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 -1.9548 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 19 17 1 0 0 0 0 17 20 2 0 0 0 0 21 18 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 13 15 2 0 0 0 0 M END > C18H30ClN3O5 > 403.91 > 81732-46-9 > BAMBUTEROL HYDROCHLORIDE $$$$ -- StrEd -- 67 72 0 0 1 0 0 0 0 0999 V2000 -2.2020 -3.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2020 -2.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0314 -3.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3487 -3.6014 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -1.3487 -1.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4694 -1.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8967 -3.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0314 -4.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5011 -3.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5011 -2.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4694 -0.2298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7738 -3.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8967 -5.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3878 -3.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3878 -1.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6341 0.2536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3050 0.2536 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7738 -4.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6452 -3.1001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8967 -6.0837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2234 -3.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3878 -0.6355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2234 -2.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6341 1.2084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3050 1.2800 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2238 -0.2298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6631 -5.0872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4747 -3.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0945 -3.5835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2055 -0.0687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4694 1.7095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7509 1.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1941 1.7095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0587 -0.5342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2472 0.9219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4694 2.7359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7509 2.7359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.1045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0945 1.3992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4059 1.4350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9155 3.2134 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9240 0.9219 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7417 -0.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0945 2.3601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9155 4.1562 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0980 2.7359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7952 1.3992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6428 -0.1045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 4.6695 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8048 4.7053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2507 3.2669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2686 4.2398 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0980 5.6241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6386 2.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6386 4.7053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3845 4.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2199 4.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3666 3.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0493 4.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9146 4.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7380 4.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9146 5.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6033 4.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7738 6.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6033 5.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4747 6.0479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4919 -4.9680 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 11 6 1 1 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 15 22 1 0 0 0 0 15 23 2 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 6 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 21 29 1 0 0 0 0 30 22 1 1 0 0 0 24 31 1 0 0 0 0 24 32 1 1 0 0 0 25 33 1 1 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 31 36 1 6 0 0 0 32 37 1 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 35 40 1 6 0 0 0 41 37 1 1 0 0 0 38 42 1 0 0 0 0 38 43 1 1 0 0 0 39 44 1 1 0 0 0 41 45 1 0 0 0 0 41 46 1 0 0 0 0 42 47 1 6 0 0 0 43 48 1 0 0 0 0 45 49 1 0 0 0 0 45 50 1 6 0 0 0 46 51 1 0 0 0 0 49 52 1 0 0 0 0 49 53 1 6 0 0 0 51 54 1 6 0 0 0 52 55 1 1 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 2 0 0 0 0 57 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 2 0 0 0 0 61 63 2 0 0 0 0 62 64 1 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 9 10 1 0 0 0 0 13 18 2 0 0 0 0 21 23 1 0 0 0 0 25 31 1 0 0 0 0 39 42 1 0 0 0 0 51 52 1 0 0 0 0 64 65 2 0 0 0 0 M END > C43H49ClO23 > 969.3 > PETANIN $$$$ -- StrEd -- 30 32 0 0 1 0 0 0 0 0999 V2000 -2.5681 -0.5069 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7477 0.0022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4556 -0.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5681 -1.5122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8812 -0.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3011 -0.5447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4052 -2.0297 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6846 -1.9960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0064 0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8812 -1.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3011 -1.5543 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2015 -0.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4052 -3.0267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8603 -0.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0064 -1.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1467 -2.0844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2015 0.8813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7268 0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8603 -1.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0064 -2.9931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7268 0.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5935 1.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4683 0.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5935 2.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3476 1.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4683 3.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3476 2.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2015 1.0117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2015 3.0140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2015 0.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 6 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 1 0 0 0 7 13 1 1 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 6 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 18 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 7 11 1 0 0 0 0 15 19 2 0 0 0 0 26 27 2 0 0 0 0 M END > C21H24O9 > 420.42 > ISORHAPHONTIN $$$$ -- StrEd -- 31 32 0 0 0 0 0 0 0 0999 V2000 -0.0366 -2.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8266 -2.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3820 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7789 -2.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3528 -1.3925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6531 -2.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8266 -3.6776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2131 -0.7165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3520 -1.2087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6056 -2.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6531 -1.3557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4137 -2.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1360 0.0440 0.0000 Ca 0 0 0 0 0 0 0 0 0 0 0 0 1.6056 -1.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4028 -2.8804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2777 0.0955 0.0000 Ca 0 0 0 0 0 0 0 0 0 0 0 0 -0.2277 0.7017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1530 0.0110 0.0000 Ca 0 0 0 0 0 0 0 0 0 0 0 0 -1.6311 1.4621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3528 1.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6350 1.3777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6202 2.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 2.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3374 1.2233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6350 2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8081 2.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4322 2.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8194 2.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3820 1.3961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4322 2.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8194 3.6776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 2 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 25 30 2 0 0 0 0 28 31 1 0 0 0 0 23 26 1 0 0 0 0 25 28 1 0 0 0 0 M END > C12H10Ca3O16 > 530.44 > HYDROXYCITRIC ACID CALCIUM SALT $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0999 V2000 M END > 0 > ISOGLADINE MALEATE $$$$ -- StrEd -- 42 45 0 0 0 0 0 0 0 0999 V2000 1.7416 -2.7179 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6754 -0.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5593 -0.7917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7281 2.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0395 -0.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8180 -0.8048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8707 2.2031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4170 -0.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1848 -0.3166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0265 0.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1848 -2.3089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6754 0.6991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7416 -1.7151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7416 -3.7072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5990 2.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8707 1.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2745 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9104 -0.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7281 3.7072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1584 -2.3089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7573 -2.7179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1848 0.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4697 2.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5990 1.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7546 -0.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0423 -0.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3272 -0.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0423 -1.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3272 -1.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4170 0.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7388 -2.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5593 1.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3272 1.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7281 0.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4697 0.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3272 2.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2745 -1.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1848 -3.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1584 -0.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0423 -1.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9104 -1.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0423 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 6 2 1 0 0 0 0 7 16 1 0 0 0 0 8 3 2 0 0 0 0 9 22 1 0 0 0 0 10 5 2 0 0 0 0 11 29 1 0 0 0 0 12 2 2 0 0 0 0 13 1 2 0 0 0 0 14 1 2 0 0 0 0 15 4 1 0 0 0 0 16 10 1 0 0 0 0 17 8 1 0 0 0 0 18 5 1 0 0 0 0 19 4 2 0 0 0 0 20 37 2 0 0 0 0 1 21 1 0 0 0 0 22 33 1 0 0 0 0 23 15 1 0 0 0 0 24 15 2 0 0 0 0 25 18 2 0 0 0 0 26 9 1 0 0 0 0 27 9 1 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 30 32 2 0 0 0 0 31 1 1 0 0 0 0 32 12 1 0 0 0 0 33 35 2 0 0 0 0 34 25 1 0 0 0 0 35 24 1 0 0 0 0 36 23 2 0 0 0 0 37 17 1 0 0 0 0 11 38 1 0 0 0 0 39 17 2 0 0 0 0 40 42 2 0 0 0 0 41 18 1 0 0 0 0 42 39 1 0 0 0 0 30 8 1 0 0 0 0 16 34 2 0 0 0 0 40 20 1 0 0 0 0 36 33 1 0 0 0 0 28 11 1 0 0 0 0 M END > C30H35N7O4S > 589.72 > 152459-95-5 > IMATINIB MESYLATE $$$$ -- StrEd -- 31 34 0 0 0 0 0 0 0 0999 V2000 0.4372 -0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3012 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4372 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4266 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1650 -0.5012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4266 -2.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3012 0.9919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2904 -0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2904 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8928 1.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3012 -2.0050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0288 0.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8928 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1650 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1650 1.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8928 2.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8820 -2.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0288 2.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7566 0.9919 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1650 2.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7566 2.9969 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1544 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1544 -2.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8928 0.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0182 1.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7566 -0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0182 -0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0182 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7566 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1544 1.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1544 -2.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 3 1 0 0 0 0 7 2 1 0 0 0 0 8 4 2 0 0 0 0 9 8 1 0 0 0 0 10 12 1 0 0 0 0 11 3 1 0 0 0 0 12 15 2 0 0 0 0 13 24 1 0 0 0 0 14 11 2 0 0 0 0 15 7 1 0 0 0 0 16 10 2 0 0 0 0 17 29 1 0 0 0 0 18 20 2 0 0 0 0 19 10 1 0 0 0 0 20 15 1 0 0 0 0 21 16 1 0 0 0 0 22 8 1 0 0 0 0 23 9 1 0 0 0 0 24 25 1 0 0 0 0 25 30 1 0 0 0 0 26 13 1 0 0 0 0 27 13 1 0 0 0 0 28 27 1 0 0 0 0 29 26 1 0 0 0 0 30 22 1 0 0 0 0 31 23 1 0 0 0 0 9 6 2 0 0 0 0 14 5 1 0 0 0 0 18 16 1 0 0 0 0 28 17 1 0 0 0 0 M END > C22H24ClFN4O3 > 446.91 > 184475-35-2 > GEFITINIB $$$$ -- StrEd -- 30 30 0 0 0 0 0 0 0 0999 V2000 -2.4894 -0.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4528 -1.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4894 -2.3769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9111 -1.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1768 1.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4528 -2.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1402 0.4818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4808 0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1512 -1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3160 -0.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3160 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4980 2.5697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3202 -0.5140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 1.4133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 0.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4808 1.4455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1512 -2.4091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8512 0.8674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3202 -2.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1874 -1.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6778 -0.0322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9862 -0.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1874 -2.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0547 -0.4497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8310 1.0439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9862 -0.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4734 0.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8266 -1.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1842 -0.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5537 -2.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 1 2 0 0 0 0 5 14 1 0 0 0 0 6 2 2 0 0 0 0 7 15 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 8 1 0 0 0 0 12 5 2 0 0 0 0 13 2 1 0 0 0 0 14 7 1 0 0 0 0 15 1 1 0 0 0 0 16 8 2 0 0 0 0 17 9 2 0 0 0 0 18 5 1 0 0 0 0 19 6 1 0 0 0 0 20 13 2 0 0 0 0 21 8 1 0 0 0 0 22 9 1 0 0 0 0 23 20 1 0 0 0 0 24 20 1 0 0 0 0 25 18 1 0 0 0 0 26 24 1 0 0 0 0 27 25 1 0 0 0 0 28 29 1 0 0 0 0 29 27 1 0 0 0 0 30 28 1 0 0 0 0 3 6 1 0 0 0 0 23 19 2 0 0 0 0 M END > C20H27N5O5 > 417.47 > 145158-71-0 > TEGASEROD MALEATE $$$$ -- StrEd -- 35 35 0 0 1 0 0 0 0 0999 V2000 1.6461 0.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3909 -0.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4315 0.0408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6867 1.0002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1677 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4334 -0.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3021 -1.9630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0372 -1.9710 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5110 1.2471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1677 -3.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1685 -0.4691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9055 -1.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1647 -4.4715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0360 -2.9689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4326 -1.4588 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1850 1.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7749 -1.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 -1.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6810 2.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3025 -1.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1872 3.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6432 3.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7738 -2.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6432 -1.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7738 2.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1821 3.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1685 -1.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6861 2.7353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9062 0.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9055 1.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0368 -0.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 -1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6832 4.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6425 4.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 5 7 1 0 0 0 0 3 6 1 1 0 0 0 15 7 1 6 0 0 0 8 5 1 0 0 0 0 9 1 2 0 0 0 0 10 14 1 0 0 0 0 11 5 2 0 0 0 0 12 8 1 0 0 0 0 13 10 2 0 0 0 0 8 14 1 1 0 0 0 15 6 1 0 0 0 0 4 16 1 6 0 0 0 17 12 1 0 0 0 0 18 15 1 0 0 0 0 19 16 1 0 0 0 0 20 18 1 0 0 0 0 21 26 1 0 0 0 0 22 25 1 0 0 0 0 23 17 1 0 0 0 0 24 17 1 0 0 0 0 25 31 1 0 0 0 0 26 28 1 0 0 0 0 27 20 1 0 0 0 0 28 19 1 0 0 0 0 29 32 1 0 0 0 0 30 29 1 0 0 0 0 31 30 1 0 0 0 0 32 33 1 0 0 0 0 33 27 1 0 0 0 0 34 21 1 0 0 0 0 35 22 1 0 0 0 0 2 3 1 0 0 0 0 M END > C29H53NO5 > 495.74 > 96829-58-2 > ORLISTAT $$$$ -- StrEd -- 28 29 0 0 1 0 0 0 0 0999 V2000 -0.4469 0.5328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4199 0.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2867 -1.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4469 1.5350 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4199 -1.4898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1355 -1.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4288 2.0226 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 0.4288 -0.9751 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0204 -1.0113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2867 -0.0271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2686 0.5237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3228 2.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2956 -1.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9932 -3.0248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2956 1.5350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4288 3.0248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1355 -2.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1354 -0.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2167 1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8691 -1.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8691 -2.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1445 0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0293 -1.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2167 0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0926 2.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9751 0.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8600 -0.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8691 0.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 5 1 0 0 0 0 4 1 1 6 0 0 0 8 5 1 6 0 0 0 6 3 1 0 0 0 0 7 4 1 0 0 0 0 8 2 1 0 0 0 0 9 6 2 0 0 0 0 10 3 2 0 0 0 0 11 2 2 0 0 0 0 12 4 1 0 0 0 0 13 8 1 0 0 0 0 14 17 2 0 0 0 0 15 7 1 0 0 0 0 16 7 1 0 0 0 0 17 6 1 0 0 0 0 18 13 1 0 0 0 0 19 12 1 0 0 0 0 20 9 1 0 0 0 0 21 20 2 0 0 0 0 22 18 2 0 0 0 0 23 18 1 0 0 0 0 24 19 1 0 0 0 0 25 19 1 0 0 0 0 26 22 1 0 0 0 0 27 23 2 0 0 0 0 28 26 2 0 0 0 0 28 27 1 0 0 0 0 21 14 1 0 0 0 0 M END > C19H25BN4O4 > 384.24 > 179324-69-7 > BORTEZOMIB $$$$ -- StrEd -- 29 33 0 0 1 0 0 0 0 0999 V2000 0.2876 0.6222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0128 0.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2876 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0128 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1450 1.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1971 -0.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1450 -0.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1971 0.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0441 -0.8521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7379 2.1069 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8701 -0.8729 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8910 0.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4443 1.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7379 1.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7379 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0441 1.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8910 -0.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 1.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7379 0.6326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8700 2.5459 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1450 2.1277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6057 2.6087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6057 -0.8729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 -1.8035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4310 -1.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5848 0.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7379 -0.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5848 -0.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9747 -2.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 1 3 1 0 0 0 0 4 2 2 0 0 0 0 5 1 1 0 0 0 0 6 3 1 0 0 0 0 7 3 2 0 0 0 0 8 13 1 0 0 0 0 9 6 2 0 0 0 0 10 14 1 0 0 0 0 11 4 1 0 0 0 0 12 16 1 0 0 0 0 13 1 1 0 0 0 0 14 12 1 0 0 0 0 15 19 1 0 0 0 0 16 8 2 0 0 0 0 17 9 1 0 0 0 0 18 2 1 0 0 0 0 19 18 1 0 0 0 0 20 10 1 0 0 0 0 21 5 2 0 0 0 0 22 10 2 0 0 0 0 23 15 2 0 0 0 0 11 24 1 1 0 0 0 25 11 1 0 0 0 0 26 14 2 0 0 0 0 27 17 1 0 0 0 0 28 27 2 0 0 0 0 29 25 1 0 0 0 0 8 6 1 0 0 0 0 7 4 1 0 0 0 0 12 17 2 0 0 0 0 11 15 1 0 0 0 0 28 26 1 0 0 0 0 M END > C20H15N3O6 > 393.36 > 104195-61-1 > RUBITECAN $$$$ -- StrEd -- 18 18 0 0 0 0 0 0 0 0999 V2000 1.1533 -0.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1710 -0.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6492 -1.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6711 -0.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6751 -0.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3530 -1.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3340 -0.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2562 0.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6930 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8476 -0.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0154 1.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8693 1.0120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8466 -0.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3286 -0.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 -0.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6771 0.8577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8693 -0.8973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5004 1.7923 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 5 2 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 7 10 2 0 0 0 0 11 12 1 0 0 0 0 M END > C13H13ClN2O2 > 264.711 > 74003-18-2 > OZAGREL HYDROCHLORIDE $$$$ -- StrEd -- 49 52 0 0 1 0 0 0 0 0999 V2000 4.6723 -1.7527 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5447 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6723 -0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5447 -0.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4072 1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6759 -1.7527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6786 -1.7527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6723 1.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6723 -2.7563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4072 2.2520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 -0.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 0.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2796 0.7590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6723 2.2520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5394 2.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0561 -0.3417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0561 0.6668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1800 -0.8512 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9280 -0.8512 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9280 1.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1800 1.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0794 1.7794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3077 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1649 -1.7154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7877 -0.3417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9280 -1.8568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7877 0.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9280 2.1893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3077 0.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1800 2.1893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5639 -0.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4364 -2.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7326 -2.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6637 -0.8512 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6637 1.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5639 1.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5357 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6637 -1.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5357 0.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6637 2.1893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 0.6668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5639 2.1893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4080 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4080 1.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2796 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2796 0.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4080 2.1893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0126 -1.3141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7860 -1.0324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15 14 1 0 0 0 0 8 2 2 0 0 0 0 2 4 1 0 0 0 0 1 3 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 12 1 0 0 0 0 9 1 1 0 0 0 0 10 5 2 0 0 0 0 11 3 1 0 0 0 0 12 11 2 0 0 0 0 13 5 1 0 0 0 0 14 8 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 1 0 0 0 18 23 1 0 0 0 0 18 24 1 1 0 0 0 19 25 1 0 0 0 0 19 26 1 1 0 0 0 20 27 2 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 21 30 2 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 24 33 1 0 0 0 0 25 34 1 0 0 0 0 27 35 1 0 0 0 0 29 36 1 0 0 0 0 34 37 1 0 0 0 0 34 38 1 1 0 0 0 35 39 1 0 0 0 0 35 40 2 0 0 0 0 36 41 1 0 0 0 0 36 42 2 0 0 0 0 37 43 1 0 0 0 0 39 44 1 0 0 0 0 43 45 2 0 0 0 0 44 46 2 0 0 0 0 44 47 1 0 0 0 0 23 29 2 0 0 0 0 25 27 1 0 0 0 0 37 39 2 0 0 0 0 45 46 1 0 0 0 0 16 48 1 1 0 0 0 25 49 1 1 0 0 0 M END > C30H32N2O14S > 676.66 > 369-95-9 > DOXYCYCLINE SSA $$$$ -- StrEd -- 40 44 0 0 0 0 0 0 0 0999 V2000 3.7044 -2.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5491 -2.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3691 -3.7667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1147 -2.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1870 -2.5896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8320 -2.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4215 -2.6726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9595 -2.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0318 -1.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5491 -1.1633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4501 -1.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8320 0.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0623 -0.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 0.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 -3.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5491 -4.1682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4215 -3.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3720 -3.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 -0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9595 0.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4521 -2.7834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3274 -4.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0871 0.8171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9595 -3.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8320 -4.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9595 -0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8320 1.8280 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8320 -1.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0871 1.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2423 3.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6300 3.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4215 -3.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2423 2.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9179 -2.7419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6024 4.7914 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4748 -1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9150 -2.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5301 2.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5301 3.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6578 1.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 18 1 0 0 0 0 4 8 1 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 2 2 0 0 0 0 8 6 2 0 0 0 0 9 4 2 0 0 0 0 10 2 1 0 0 0 0 11 5 1 0 0 0 0 12 14 1 0 0 0 0 13 9 1 0 0 0 0 14 19 2 0 0 0 0 15 1 2 0 0 0 0 16 15 1 0 0 0 0 17 16 2 0 0 0 0 18 37 1 0 0 0 0 19 10 1 0 0 0 0 20 26 1 0 0 0 0 21 3 2 0 0 0 0 22 3 2 0 0 0 0 23 20 1 0 0 0 0 24 25 2 0 0 0 0 25 15 1 0 0 0 0 26 28 2 0 0 0 0 27 12 1 0 0 0 0 28 19 1 0 0 0 0 29 23 1 0 0 0 0 30 33 1 0 0 0 0 31 30 2 0 0 0 0 3 32 1 0 0 0 0 33 29 1 0 0 0 0 34 36 1 0 0 0 0 35 31 1 0 0 0 0 36 11 1 0 0 0 0 37 34 1 0 0 0 0 38 40 1 0 0 0 0 39 38 2 0 0 0 0 40 33 2 0 0 0 0 24 8 1 0 0 0 0 17 7 1 0 0 0 0 11 13 2 0 0 0 0 20 12 2 0 0 0 0 39 31 1 0 0 0 0 M END > C29H26ClFN4O4S > 581.07 > 231277-92-2 > LAPATINIB $$$$ -- StrEd -- 22 24 0 0 0 0 0 0 0 0999 V2000 0.3345 -0.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3345 0.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5334 -1.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2023 0.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0702 0.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2023 -1.4916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4012 -0.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0702 -0.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5334 0.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4012 0.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3776 -1.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9380 -0.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3776 0.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 -1.4916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3741 1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5153 1.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2023 1.5277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5334 -2.4951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3435 2.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2239 1.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3831 2.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3254 -2.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 6 1 0 0 0 0 9 2 2 0 0 0 0 10 9 1 0 0 0 0 11 7 1 0 0 0 0 12 11 1 0 0 0 0 13 10 1 0 0 0 0 14 8 2 0 0 0 0 15 16 2 0 0 0 0 16 19 1 0 0 0 0 17 4 1 0 0 0 0 18 3 1 0 0 0 0 19 17 1 0 0 0 0 20 15 1 0 0 0 0 21 15 1 0 0 0 0 22 18 1 0 0 0 0 5 8 1 0 0 0 0 10 7 2 0 0 0 0 13 12 2 0 0 0 0 M END > C17H16O5 > 300.311 > CNIDILIN $$$$ -- StrEd -- 18 19 0 0 0 0 0 0 0 0999 V2000 0.6035 0.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3873 -0.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3112 -0.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7372 1.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2436 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3171 0.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0975 0.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4598 -1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0416 1.9152 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6745 1.6681 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0324 -1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -1.6682 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1109 -0.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0323 0.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3898 -1.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9597 -1.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1760 -0.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1109 -1.1743 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 1 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 11 16 2 0 0 0 0 14 17 2 0 0 0 0 17 18 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 M END > C14H10Cl4 > 320.04 > 53-19-0 > O,P'-DDD $$$$ -- StrEd -- 30 35 0 0 0 0 0 0 0 0999 V2000 -0.4972 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4973 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9974 -0.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9974 0.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 0.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 -0.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0006 -0.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4972 -1.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0006 0.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4972 1.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9977 0.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4973 1.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9977 -0.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4973 -1.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9974 -2.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 1.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9974 2.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 2.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -1.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 -2.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5009 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0006 -2.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0006 2.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5009 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9977 2.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9977 -2.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 2 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 2 0 0 0 0 11 20 1 0 0 0 0 11 21 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 2 0 0 0 0 15 25 2 0 0 0 0 16 26 1 0 0 0 0 18 27 2 0 0 0 0 20 28 2 0 0 0 0 21 29 1 0 0 0 0 23 30 2 0 0 0 0 9 15 1 0 0 0 0 13 20 1 0 0 0 0 17 26 2 0 0 0 0 19 27 1 0 0 0 0 22 29 2 0 0 0 0 24 30 1 0 0 0 0 M END > C28H16O2 > 384.43 > 434-85-5 > BIANTHRONE $$$$ -- StrEd -- 19 22 0 0 0 0 0 0 0 0999 V2000 0.2788 0.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 0.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 0.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1355 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2792 0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1355 -0.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7091 -0.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8523 1.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1359 1.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7091 1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8523 -0.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1359 -0.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7095 -0.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8528 1.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7095 1.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8528 -0.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5657 -1.8511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2827 0.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2827 0.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 15 19 2 0 0 0 0 7 12 1 0 0 0 0 9 10 2 0 0 0 0 14 18 2 0 0 0 0 16 19 1 0 0 0 0 M END > C18H13N > 243.308 > 2642-98-0 > 6-AMINOCHRYSENE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0999 V2000 -0.5041 0.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4209 -0.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6220 1.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3598 -0.3778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0970 0.4163 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6158 -1.2922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6085 1.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2236 0.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2116 1.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -0.3586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 5 7 1 0 0 0 0 M END > C6H9NO2S > 159.209 > 17896-21-8 > DL-N-ACETYLHOMOCYSTEINE THIOLACTONE $$$$ -- StrEd -- 27 30 0 0 1 0 0 0 0 0999 V2000 0.8341 -0.9840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6958 -0.5085 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0100 -0.4826 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8602 -2.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 0.4970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6610 -0.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8773 -0.9926 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0188 0.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0359 -2.5140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 0.8026 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8169 1.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7908 1.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2488 -0.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8946 -2.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7706 -0.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8861 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2432 1.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5312 1.3327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7793 -2.5140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6581 -0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 2.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2606 1.8081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6581 -2.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5312 -2.5227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9725 -0.0590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6035 -1.4566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2031 -1.3441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 1 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 1 0 0 0 10 17 1 0 0 0 0 10 18 1 6 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 19 23 1 0 0 0 0 23 24 2 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 20 23 1 0 0 0 0 1 25 1 1 0 0 0 2 26 1 6 0 0 0 3 27 1 6 0 0 0 M END > C21H30O3 > 330.47 > 139517-03-6 > 17ALPHA-HYDROXYPROGESTERONE $$$$ -- StrEd -- 25 28 0 0 1 0 0 0 0 0999 V2000 0.9699 -0.3784 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1045 0.1180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8272 0.1180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9699 -1.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7501 -0.3784 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1045 1.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8272 1.1138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7795 -0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 -1.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7501 -1.3849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6129 0.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7501 0.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9699 1.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7795 1.4285 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0416 2.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3547 0.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6129 -1.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4784 -0.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0997 2.3888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4784 -1.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3547 -1.9086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9699 0.6227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 -0.8858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8272 -0.8776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7501 -2.3888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 1 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 1 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 14 19 1 1 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 7 13 1 0 0 0 0 9 10 1 0 0 0 0 14 16 1 0 0 0 0 18 20 1 0 0 0 0 1 22 1 1 0 0 0 2 23 1 6 0 0 0 3 24 1 6 0 0 0 10 25 1 6 0 0 0 M END > C19H30O2 > 290.446 > 521-18-6 > STANOLONE $$$$ -- StrEd -- 20 21 0 0 1 0 0 0 0 0999 V2000 2.5802 0.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6920 -0.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4262 -0.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6187 1.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6534 -1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 0.3299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3877 -1.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3177 0.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5033 1.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4959 -1.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0422 -0.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8741 0.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0807 -1.1233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7656 -0.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6153 0.4669 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5069 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5802 1.4708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5455 -0.9865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3599 0.5301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 8 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 1 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 7 10 1 0 0 0 0 9 12 1 0 0 0 0 M END > C15H16N2O3 > 272.304 > L-GLUTAMIC ACID GAMMA-(ALPHA-NAPHTHYLAMIDE) $$$$ -- StrEd -- 16 16 0 0 1 0 0 0 0 0999 V2000 -0.4295 0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4376 0.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4295 -0.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2965 0.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3019 0.4976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2965 -1.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1635 0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3019 -0.5030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1689 0.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1635 -0.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1689 -1.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0360 0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1689 1.9918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0360 -1.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0360 -0.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1689 -1.9918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 1 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 7 10 1 0 0 0 0 M END > C11H14N2O3 > 222.244 > 1948-71-6 > AC-TYR-NH2 $$$$ -- StrEd -- 29 32 0 0 1 0 0 0 0 0999 V2000 1.6947 -0.9937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8066 -1.4629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7036 0.0075 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6423 -1.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0520 -0.9491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8066 -2.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6780 0.3075 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8511 0.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8432 1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2632 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9015 -1.4452 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0193 0.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0786 -2.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4640 1.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 0.7887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9491 -2.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7719 -0.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8926 -0.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8689 0.5450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2007 1.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4867 1.5758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8373 -2.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6511 -1.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9720 2.9631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6957 -2.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5661 -2.9274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6858 -1.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8243 -0.4442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1055 -1.8729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 6 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 1 0 0 0 12 19 2 0 0 0 0 14 20 1 0 0 0 0 14 21 2 0 0 0 0 16 22 2 0 0 0 0 17 23 1 0 0 0 0 20 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 2 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 13 16 1 0 0 0 0 23 25 1 0 0 0 0 1 27 1 6 0 0 0 2 28 1 1 0 0 0 5 29 1 6 0 0 0 M END > C21H28O5 > 360.45 > 53-06-5 > CORTISONE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0999 V2000 0.1687 -0.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4875 0.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8328 -0.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8063 -0.3900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4704 0.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8157 -0.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4651 0.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1371 0.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4560 0.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1201 0.3900 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7775 -0.7827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1201 0.9117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 6 8 2 0 0 0 0 M END > C8H7ClO3 > 186.594 > 122-88-3 > 4-CHLOROPHENOXYACETIC ACID $$$$ -- StrEd -- 24 27 0 0 1 0 0 0 0 0999 V2000 0.9583 -0.6218 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1043 -0.1194 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8423 -0.1414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9473 -1.6433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7551 -0.6164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1098 0.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 0.8635 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8006 -0.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0906 -2.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7743 -1.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6311 -0.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7551 0.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9857 1.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8143 1.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3964 0.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6612 -2.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5124 -0.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1466 2.1238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5124 -1.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3964 -2.1046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9473 0.3611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8286 -1.0558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8610 1.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0994 -1.1048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 1 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 14 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 7 13 1 0 0 0 0 9 10 1 0 0 0 0 14 15 1 0 0 0 0 17 19 1 0 0 0 0 1 21 1 1 0 0 0 3 22 1 6 0 0 0 7 23 1 1 0 0 0 1 2 1 0 0 0 0 2 24 1 6 0 0 0 M END > C19H26O2 > 286.414 > 25975-59-1 > ANDROSTENEDIONE $$$$ -- StrEd -- 14 14 0 0 1 0 0 0 0 0999 V2000 -2.1632 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1632 -1.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0301 0.5009 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.2964 -1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0301 -1.4999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4322 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4322 -1.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4347 0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3017 0.0013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1659 0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3017 -1.0004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0301 0.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1659 1.4999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 1 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 7 8 1 0 0 0 0 M END > C9H10INO3 > 307.088 > 70-78-0 > 3-IODO-L-TYROSINE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0999 V2000 -0.0433 0.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7749 -0.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9385 -0.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0337 1.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6847 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7640 0.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0227 -1.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9362 1.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7616 0.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5125 -0.5655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6870 1.2731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6737 -0.1444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6737 1.4222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4258 -1.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 1 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 8 9 1 0 0 0 0 M END > C9H10O5 > 198.175 > 2394-20-9 > DL-4-HYDROXY-3-METHOXYMANDELIC ACID $$$$ -- StrEd -- 9 8 0 0 1 0 0 0 0 0999 V2000 0.4335 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4335 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4335 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3004 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1651 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3004 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1651 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 5 2 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 M END > C6H13NO2 > 131.175 > 61-90-5 > L-LEUCINE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0999 V2000 0.3215 0.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6611 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6611 1.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9597 -0.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3065 0.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0055 -0.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6509 1.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9495 -0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9621 1.7063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2963 0.5936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 -1.7063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2963 0.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 12 2 0 0 0 0 M END > C9H10O3 > 166.177 > 28845-94-5 > DL-TROPIC ACID $$$$ -- StrEd -- 11 11 0 0 1 0 0 0 0 0999 V2000 0.3407 -0.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6224 -0.3623 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0317 -0.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6272 0.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3183 0.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9089 -1.3206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0068 -0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6048 1.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0318 1.3206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2934 0.1240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2934 0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 7 11 2 0 0 0 0 8 11 1 0 0 0 0 M END > C8H8O3 > 152.15 > 17199-29-0 > L-(+)-MANDELIC ACID $$$$ -- StrEd -- 10 9 0 0 1 0 0 0 0 0999 V2000 -1.3048 -0.2429 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4316 0.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1778 0.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2973 -1.2468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 -0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0435 -0.2503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1828 1.2468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.2701 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1679 -0.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0435 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > C6H13NO2S > 163.241 > 13073-35-3 > L-ETHIONINE $$$$ -- StrEd -- 14 15 0 0 1 0 0 0 0 0999 V2000 -0.4069 0.2178 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4141 0.7716 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3467 -0.7764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3097 0.6537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3240 0.3359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 1.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5633 -1.2193 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1749 -1.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3891 1.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3770 -0.6560 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5489 2.2088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6211 -2.2088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2798 2.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2798 -1.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 3 8 1 1 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 6 0 0 0 9 13 1 0 0 0 0 10 14 1 6 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > C8H14O6 > 206.196 > 13224-99-2 > 4,6-O-ETHYLIDENE-ALPHA-D-GLUCOSE $$$$ -- StrEd -- 12 12 0 0 1 0 0 0 0 0999 V2000 0.4971 0.8150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5068 0.8920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9329 -0.0758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0701 1.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0678 0.0783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9425 1.7972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3599 -0.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0644 1.5757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6368 -0.8197 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0644 0.1505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7956 -1.7972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1978 -1.6599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 7 11 2 0 0 0 0 9 12 1 6 0 0 0 7 9 1 0 0 0 0 M END > C6H10O6 > 178.142 > 4253-68-3 > D-(+)-GLUCONO-1,5-LACTONE $$$$ -- StrEd -- 24 27 0 0 1 0 0 0 0 0999 V2000 0.7238 -0.5353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7406 -0.0876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7238 -1.5587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5757 0.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8920 1.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6595 -0.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1211 -2.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5654 -2.0469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5520 0.8214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5856 1.9088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4542 0.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9662 -1.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1245 -3.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7406 2.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8112 -2.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9628 -0.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9696 -3.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8180 3.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8146 -3.0198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6595 -1.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8078 -0.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6561 -0.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2962 -0.5454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7002 1.3870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 6 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 10 14 1 1 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 20 22 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 17 19 2 0 0 0 0 21 22 1 0 0 0 0 1 23 1 1 0 0 0 9 24 1 6 0 0 0 M END > C19H22N2O > 294.397 > 485-71-2 > CINCHONIDINE $$$$ -- StrEd -- 20 21 0 0 1 0 0 0 0 0999 V2000 -0.4243 -0.7387 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4292 -1.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4316 0.2552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2974 -1.2394 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3023 -0.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2924 0.7511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1632 -0.7314 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2974 -2.2531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2974 0.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1680 -1.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1705 0.2552 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2974 1.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0436 -1.2394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1680 0.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4342 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0436 -0.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0314 0.7387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1705 2.2531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0436 0.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 1.7549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 6 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 1 0 0 0 7 13 1 1 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 6 0 0 0 12 18 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 7 11 1 0 0 0 0 16 19 1 0 0 0 0 M END > C13H18O7 > 286.282 > 138-52-3 > SALICIN $$$$ -- StrEd -- 24 25 0 0 1 0 0 0 0 0999 V2000 -0.8818 -0.1169 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5656 -0.8656 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1044 -0.3510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1698 0.8187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5374 -0.6533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2670 -1.8374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7774 0.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1414 1.0275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8434 0.3077 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2249 -1.3948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9472 -2.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4823 1.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7384 0.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4511 1.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7971 0.4984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9225 -2.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6449 -3.5254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1553 2.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4258 0.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4372 2.2009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 1.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8110 2.5968 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7971 2.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5267 3.5254 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 6 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 1 0 0 0 9 15 1 6 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 18 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 8 9 1 0 0 0 0 19 21 1 0 0 0 0 M END > C14H18N2O8 > 342.31 > 10139-02-3 > P-NITROPHENYL 2-ACETAMIDO-2-DEOXY-ALPHA-D-GLUCOPYRANOSIDE $$$$ -- StrEd -- 23 24 0 0 1 0 0 0 0 0999 V2000 1.0358 -0.8623 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8114 -1.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0949 -1.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 0.1085 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7524 -1.1714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3186 -2.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0495 -2.1449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6617 -0.5694 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1505 0.4502 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4502 0.7513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9260 -0.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3164 -2.3891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4827 0.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6054 -0.9057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3266 1.4346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2664 1.0496 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3809 -0.2576 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7844 -1.8873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1993 0.7159 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0847 2.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3164 -0.5992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9748 1.3614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1329 2.3891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 8 3 1 6 0 0 0 4 9 1 0 0 0 0 4 10 1 6 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 6 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 6 0 0 0 16 19 1 0 0 0 0 16 20 1 1 0 0 0 17 21 1 1 0 0 0 19 22 1 6 0 0 0 20 23 1 0 0 0 0 9 11 1 0 0 0 0 17 19 1 0 0 0 0 M END > C12H22O11 > 342.3 > 547-25-1 > D-(+)-TURANOSE $$$$ -- StrEd -- 18 18 0 0 1 0 0 0 0 0999 V2000 -0.4306 -0.4578 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5758 -0.4578 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1632 0.2989 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3008 -1.3273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1569 0.2989 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9563 -1.3691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4306 1.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1706 0.2864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 -1.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5758 1.0054 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1563 0.2864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4047 -1.3816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 -2.6609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1365 -0.6541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2828 -2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1563 -0.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5758 2.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7066 2.6609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 3 8 1 6 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 6 0 0 0 12 9 1 0 0 0 0 9 13 2 0 0 0 0 10 17 1 1 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 16 2 0 0 0 0 7 10 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 17 18 1 0 0 0 0 M END > C8H15N3O7 > 265.223 > 18883-66-4 > STREPTOZOTOCIN $$$$ -- StrEd -- 19 21 0 0 1 0 0 0 0 0999 V2000 0.1223 0.4092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8725 -0.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8441 0.1932 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5258 1.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7364 0.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8782 -1.2476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5828 0.8497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2304 -0.7218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5203 1.2276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6060 -0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7562 -1.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4524 0.3353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2393 -0.6223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7275 -1.5857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6201 -1.2276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4812 0.2643 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3617 0.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9014 -1.3783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4812 1.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 1 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 6 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 12 17 1 1 0 0 0 13 18 1 6 0 0 0 17 19 1 0 0 0 0 5 9 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 M END > C10H12N4O4S > 284.296 > 4988-64-1 > 6-MERCAPTOPURINE RIBOSIDE $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0999 V2000 0.6766 -0.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9702 0.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2889 -0.7079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3651 -1.2086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2817 1.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9502 0.6982 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.9775 0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6862 0.9775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9502 -0.1999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 M END > C4H3BrN2O2 > 190.984 > 51-20-7 > 5-BROMOURACIL $$$$ -- StrEd -- 16 17 0 0 1 0 0 0 0 0999 V2000 -0.6035 0.0498 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3508 0.2675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3723 0.6868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0014 -0.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0283 -0.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6303 1.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2352 0.1761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9959 -0.7836 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0148 -0.2218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7380 -1.4288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6277 1.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1546 0.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6546 -1.5497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3159 0.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2863 1.5497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2863 0.9449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 1 1 0 0 0 8 13 1 6 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 14 16 2 0 0 0 0 7 8 1 0 0 0 0 11 14 1 0 0 0 0 M END > C9H12N2O5 > 228.205 > 951-78-0 > 2'-DEOXYURIDINE $$$$ -- StrEd -- 20 21 0 0 1 0 0 0 0 0999 V2000 -0.7471 -0.2614 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2296 -0.4233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1983 0.6198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4558 -0.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8612 0.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5853 -1.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1936 0.4632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3502 -0.5162 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8486 0.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5752 -1.5141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 -2.1405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8996 1.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2446 -0.9621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2122 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4830 0.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6342 2.1405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2022 -0.8983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8937 1.7716 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2074 0.2615 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2446 1.6204 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 1 0 0 0 8 13 1 6 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 12 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 7 8 1 0 0 0 0 10 14 1 0 0 0 0 M END > C10H11F3N2O5 > 296.203 > 70-00-8 > TRIFLURIDINE $$$$ -- StrEd -- 28 32 0 0 0 0 0 0 0 0999 V2000 -0.4930 -0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4930 -0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9923 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9923 -1.7302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9923 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9923 -1.7302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4930 0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9942 -1.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4930 0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9942 -1.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4967 0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4967 -0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4967 -2.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 -0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 -2.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9942 1.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4986 0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4986 0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9942 1.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4967 2.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0074 1.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0074 1.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 2.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4986 2.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4986 2.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 23 27 2 0 0 0 0 25 28 2 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 12 17 1 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 M END > C26H20N2 > 360.46 > 4733-39-5 > BATHOCUPROINE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0999 V2000 0.2500 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -0.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 M END > C6H7N3O > 137.141 > 54-85-3 > ISONIAZID $$$$ -- StrEd -- 9 10 0 0 0 0 0 0 0 0999 V2000 -0.0891 -0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0891 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0471 -0.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 -1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0471 0.8040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6394 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6394 -0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6394 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 6 9 2 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 M END > C8H7N > 117.15 > 120-72-9 > INDOLE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0999 V2000 -0.7148 -0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2383 -0.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9604 0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4346 -0.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9604 0.4165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 -1.2420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9233 1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3974 -0.4164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 0.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6454 0.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6454 0.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 8 10 1 0 0 0 0 M END > C8H9NO2 > 151.165 > 614-18-6 > ETHYL NICOTINATE $$$$ -- StrEd -- 8 7 0 0 0 0 0 0 0 0999 V2000 0.4177 -0.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4177 0.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3108 0.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 -1.2326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3085 -0.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3494 1.2326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1631 -0.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1631 0.3636 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 5 8 1 0 0 0 0 M END > C4H9NO2S > 135.187 > 454-29-5 > DL-HOMOCYSTEINE $$$$ -- StrEd -- 7 7 0 0 0 0 0 0 0 0999 V2000 0.4933 -0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 0.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 -0.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5017 -0.0072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0011 0.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0011 -0.8640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5017 -0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 M END > C5H6N2 > 94.116 > 462-08-8 > 3-AMINOPYRIDINE $$$$ -- StrEd -- 30 33 0 0 1 0 0 0 0 0999 V2000 0.5183 -0.4807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4042 0.0001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3205 0.0126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5183 -1.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 1.0241 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3653 -0.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2063 -0.4649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3205 1.0241 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3330 -1.9852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3653 1.3383 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5183 1.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5441 1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9497 0.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2063 -1.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0764 0.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2063 0.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2063 1.5549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3330 -2.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 2.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1946 1.9349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0921 -1.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9590 -0.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9087 2.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2063 2.6481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9590 -1.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8574 2.6764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8574 -1.9852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 0.5332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6366 -0.9487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3079 -0.8343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 1 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 1 0 0 0 8 17 1 1 0 0 0 9 18 1 6 0 0 0 10 19 1 0 0 0 0 10 20 1 6 0 0 0 14 21 2 0 0 0 0 15 22 2 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 21 25 1 0 0 0 0 23 26 1 0 0 0 0 25 27 2 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 22 25 1 0 0 0 0 1 28 1 1 0 0 0 2 29 1 6 0 0 0 3 30 1 6 0 0 0 M END > C22H30O5 > 374.48 > 83-43-2 > METHYLPREDNISOLONE $$$$ -- StrEd -- 28 30 0 0 0 0 0 0 0 0999 V2000 -2.3692 0.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1192 -0.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4199 0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5795 1.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9088 -1.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0724 -0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2133 -0.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6736 0.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8295 1.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5327 1.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9596 -1.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6590 -1.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8224 -0.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2640 -1.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2640 0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0438 2.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7431 2.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7453 -2.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4445 -2.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4670 -0.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9930 3.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4954 -3.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4199 -0.8956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1624 -0.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1192 -0.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8579 0.1148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8224 -0.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6590 1.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 2 0 0 0 0 12 19 1 0 0 0 0 14 20 2 0 0 0 0 16 21 2 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 26 25 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 19 22 2 0 0 0 0 M END > C26H29NO > 371.52 > 10540-29-1 > TAMOXIFEN $$$$ -- StrEd -- 31 34 0 0 1 0 0 0 0 0999 V2000 -1.3724 -0.4927 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4928 -0.9954 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2403 -0.9954 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3724 0.4929 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3474 -0.4927 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4928 -2.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2284 -2.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1002 -0.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2284 -0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5045 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2560 0.9954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3474 0.4929 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3056 -0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3606 -2.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1002 -2.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9798 -0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2820 0.7912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5556 1.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8790 -0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9680 -2.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5923 1.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8476 -2.5269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5660 1.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9168 2.5269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 1.2429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1878 1.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5098 2.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8476 0.6970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3724 -1.5020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4928 -0.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -1.4785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 4 11 1 1 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 2 0 0 0 0 8 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 1 0 0 0 13 19 1 0 0 0 0 15 20 1 0 0 0 0 17 21 1 1 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 7 14 1 0 0 0 0 10 12 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 1 29 1 6 0 0 0 2 30 1 1 0 0 0 5 31 1 6 0 0 0 M END > C23H32O5 > 388.5 > 1173-26-8 > CORTICOSTERONE 21-ACETATE $$$$ -- StrEd -- 31 34 0 0 1 0 0 0 0 0999 V2000 1.8014 1.3891 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8581 1.0932 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3689 0.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8581 0.1047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0227 1.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8014 -0.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5315 1.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0052 -0.3862 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8720 1.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3217 2.1273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6358 0.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8581 0.1047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0052 -1.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7249 -0.3862 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8581 -1.8865 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7249 -1.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5777 0.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7249 0.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 -2.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5777 -1.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4411 -0.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4411 -1.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3217 -1.9004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8581 -1.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0434 0.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8861 -0.9048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8526 2.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7946 2.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6520 2.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9308 2.8740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 1 0 0 0 16 20 1 6 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 5 7 1 0 0 0 0 10 13 1 0 0 0 0 16 17 1 0 0 0 0 22 23 1 0 0 0 0 5 25 1 6 0 0 0 9 26 1 1 0 0 0 13 27 1 6 0 0 0 2 28 1 1 0 0 0 1 2 1 0 0 0 0 1 29 1 1 0 0 0 1 3 1 0 0 0 0 29 30 1 0 0 0 0 1 4 1 6 0 0 0 29 31 2 0 0 0 0 M END > C24H34O4 > 386.53 > 71-58-9 > MEDROXYPROGESTERONE ACETATE $$$$ -- StrEd -- 9 8 0 0 0 0 0 0 0 0999 V2000 -0.4395 0.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2839 0.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4370 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1752 0.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2839 0.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2198 -0.7664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0195 0.7664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1728 0.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0195 -0.0087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > C6H13NO2 > 131.175 > 60-32-2 > 6-AMINOCAPROIC ACID $$$$ -- StrEd -- 17 18 0 0 0 0 0 0 0 0999 V2000 -0.0039 -0.8430 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 -0.7830 -0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7883 -0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6657 -1.5856 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.6736 -1.5856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7106 -0.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6527 0.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7212 -0.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6606 0.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5132 -0.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4527 1.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5106 -0.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4527 1.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3751 0.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3830 0.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1830 1.5856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1830 1.5856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 12 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 M END > C12H12N2O2S > 248.306 > 80-08-0 > 4,4'-DIAMINODIPHENYL SULFONE $$$$ -- StrEd -- 5 4 0 0 0 0 0 0 0 0999 V2000 -0.4320 -0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4320 -0.7484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3007 -0.7484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4320 0.7484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3007 -0.2479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 M END > CH4N2O2 > 76.055 > 127-07-1 > HYDROXYUREA $$$$ -- StrEd -- 17 16 0 0 0 0 0 0 0 0999 V2000 -3.4913 0.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6087 -0.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3594 -0.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7408 0.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2371 0.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3495 -1.2481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 -0.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1149 -0.2427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2468 1.2481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0048 0.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8681 -0.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7408 0.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6137 -0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4915 0.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3644 -0.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 0.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1149 -0.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > C14H28O3 > 244.375 > 2507-55-3 > 2-HYDROXYTETRADECANOIC ACID $$$$ -- StrEd -- 19 18 0 0 0 0 0 0 0 0999 V2000 -3.4937 -0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6182 0.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3803 0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 -0.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2561 -0.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8784 0.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1314 0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2503 -1.2515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0141 -0.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0069 -0.2469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1314 1.2515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8559 0.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7369 -0.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 0.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4882 -0.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3691 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2448 -0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1146 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0069 -0.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 5 3 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > C16H32O3 > 272.428 > 10067-06-8 > 2-HYDROXYHEXADECANOIC ACID $$$$ -- StrEd -- 35 39 0 0 1 0 0 0 0 0999 V2000 1.2886 -0.4467 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2886 0.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4350 -0.9410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1425 -0.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2886 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1425 1.0466 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4350 1.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4260 -0.4467 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4488 -1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0100 -0.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0100 0.5489 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1287 2.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4398 0.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2762 -0.9410 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3983 -2.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8605 1.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9823 2.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2762 -1.9400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1301 -0.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8605 2.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4708 3.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4802 3.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1301 -2.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9942 -0.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9942 -1.9400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8758 -2.4515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1563 0.0546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4260 -1.5702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2624 -3.0152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2813 0.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 0.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1376 -3.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9855 -2.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8731 0.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8758 -0.9410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 1 0 0 0 8 13 1 0 0 0 0 10 11 1 0 0 0 0 15 18 1 0 0 0 0 17 20 1 0 0 0 0 24 25 1 0 0 0 0 6 27 1 1 0 0 0 8 28 1 6 0 0 0 18 29 1 6 0 0 0 14 30 1 1 0 0 0 1 2 1 0 0 0 0 3 31 1 1 0 0 0 1 3 1 0 0 0 0 23 32 1 0 0 0 0 1 4 1 0 0 0 0 23 33 1 0 0 0 0 1 5 1 6 0 0 0 11 34 1 1 0 0 0 2 6 1 0 0 0 0 34 35 1 0 0 0 0 M END > C30H50O2 > 442.73 > 545-48-2 > ERYTHRODIOL $$$$ -- StrEd -- 21 23 0 0 0 0 0 0 0 0999 V2000 1.7165 0.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -0.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7128 0.5894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2762 1.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5945 -1.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1546 -0.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 -0.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2798 1.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5877 -1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0291 -2.1057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7143 0.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5923 -1.3428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8255 -0.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8394 2.1057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2632 0.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3882 -0.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2762 0.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3918 -0.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8359 -0.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7108 1.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8394 0.0422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 7 9 2 0 0 0 0 8 11 1 0 0 0 0 18 19 1 0 0 0 0 M END > C15H10O6 > 286.241 > 491-70-3 > LUTEOLIN $$$$ -- StrEd -- 31 34 0 0 0 0 0 0 0 0999 V2000 0.4040 1.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 0.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2897 1.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4120 1.5992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4367 -0.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2487 -0.4019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2734 2.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1468 1.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3101 1.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3101 0.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4490 -1.3615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6219 -1.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1591 3.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0203 1.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1673 1.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1795 -0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5857 -1.4435 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9904 -2.0628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0449 2.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1591 4.1212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0653 1.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0530 0.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2083 -1.3492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9260 -2.3785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2376 -0.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3020 -2.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9018 3.0919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9388 1.6117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2740 -3.1741 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9388 -2.5753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6265 -4.1212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 12 6 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 15 21 2 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 6 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 21 28 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 1 0 0 0 29 31 1 1 0 0 0 9 10 2 0 0 0 0 14 19 1 0 0 0 0 21 22 1 0 0 0 0 26 29 1 0 0 0 0 M END > C20H18O11 > 434.36 > 572-30-5 > AVICULARIN $$$$ -- StrEd -- 17 17 0 0 0 0 0 0 0 0999 V2000 1.7891 0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6219 -0.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0213 0.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7268 0.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6758 -1.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3897 -1.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0752 0.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5059 -0.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0948 -0.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3274 -1.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0241 -0.9859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7918 -0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7352 -0.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6247 0.6318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9081 -1.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5059 -0.0482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 1.6799 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 12 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 M END > C13H15ClN2O > 250.728 > 74144-49-3 > DL-ALANINE BETA-NAPHTHYLAMIDE HYDROCHLORIDE $$$$ -- StrEd -- 23 25 0 0 0 0 0 0 0 0999 V2000 1.0335 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4658 -0.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4658 0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0283 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4520 -1.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7822 -1.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4520 1.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7822 1.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4634 0.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4634 -0.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2275 -0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7439 -2.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0822 -2.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2275 0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7439 2.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0822 2.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4631 0.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4631 -0.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0602 -2.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0602 2.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9629 -0.0055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9654 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2275 -2.1211 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 7 15 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 12 19 2 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 11 14 2 0 0 0 0 13 19 1 0 0 0 0 16 20 2 0 0 0 0 18 21 1 0 0 0 0 M END > C21H22ClN > 323.87 > 129-03-3 > CYPROHEPTADINE HYDROCHLORIDE $$$$ -- StrEd -- 47 51 0 0 1 0 0 0 0 0999 V2000 -0.7624 1.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6167 1.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 1.2517 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6651 2.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3683 1.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6058 0.3434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 0.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8867 1.7167 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4922 3.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1784 3.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3035 2.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2442 1.4572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6711 -0.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8596 -0.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9353 2.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8545 1.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 0.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1199 3.3821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3847 0.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9252 -1.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2594 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8545 -0.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2442 4.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2930 0.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8659 -1.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6163 -1.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1627 -1.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5636 -0.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 -2.7386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5410 -2.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0877 -2.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7624 -3.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9193 -3.0521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2442 -3.6576 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6329 -3.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4434 -4.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2871 -3.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8499 -4.3713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0436 -4.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5027 -4.4201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0060 -4.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5578 -5.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8175 -4.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0001 -5.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6387 -5.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8175 3.8146 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4489 5.5015 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 6 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 11 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 2 0 0 0 0 14 21 1 0 0 0 0 14 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 2 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 24 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 34 31 1 1 0 0 0 32 35 1 0 0 0 0 32 36 2 0 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 36 39 1 0 0 0 0 36 40 1 0 0 0 0 37 41 1 0 0 0 0 38 42 1 0 0 0 0 38 43 1 0 0 0 0 40 44 1 0 0 0 0 41 45 1 0 0 0 0 9 11 2 0 0 0 0 10 15 1 0 0 0 0 25 28 2 0 0 0 0 27 30 2 0 0 0 0 35 37 2 0 0 0 0 39 41 2 0 0 0 0 42 45 1 0 0 0 0 M END > C37H42Cl2N2O6 > 681.66 > 57-94-3 > D-TUBOCURARINE CHLORIDE $$$$ -- StrEd -- 24 23 0 0 1 0 0 0 0 0999 V2000 1.1411 1.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2675 0.9058 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0041 0.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 2.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5171 -0.0534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6596 0.5777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1248 1.8045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8884 1.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0362 2.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1961 -0.7560 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8956 2.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1411 -0.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0464 -1.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7693 2.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3871 0.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0092 -1.9934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6596 -2.4248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3642 0.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2553 -2.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5960 1.7259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5659 1.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2935 1.2945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8084 2.9669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2935 -1.9541 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 10 5 1 6 0 0 0 8 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 9 11 1 0 0 0 0 M END > C14H23ClN4O4S > 378.88 > 1784-03-8 > TOS-ARG-OME HCL $$$$ -- StrEd -- 18 20 0 0 0 0 0 0 0 0999 V2000 -0.8647 0.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8647 1.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0084 -0.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7295 -0.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0056 1.7506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 1.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8563 0.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0140 -1.2479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6000 0.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8563 1.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5943 1.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7239 -0.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4731 1.7562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5972 0.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 -1.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5972 -1.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4731 -1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 17 18 2 0 0 0 0 M END > C15H10O3 > 238.243 > 13057-72-2 > 7-HYDROXYISOFLAVONE $$$$ -- StrEd -- 27 30 0 0 0 0 0 0 0 0999 V2000 -0.8764 -1.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8764 -0.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7103 -1.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0425 -1.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0425 0.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7103 0.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5407 -1.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7103 -2.5901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7879 -1.1402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7879 -0.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5407 -0.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4052 -1.6303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5271 -3.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6217 -1.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8016 -2.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6217 0.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8016 0.8373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2527 -1.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4556 -1.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4556 -0.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6217 1.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3610 0.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5442 1.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3610 1.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5442 2.8522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2527 1.9298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8205 3.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 2 0 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 7 11 1 0 0 0 0 19 20 1 0 0 0 0 23 24 1 0 0 0 0 26 27 1 0 0 0 0 M END > C21H23NO5 > 369.42 > 485-91-6 > ALLOCRYPTOPINE $$$$ -- StrEd -- 27 29 0 0 0 0 0 0 0 0999 V2000 -1.2995 0.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2995 -0.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1823 0.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4243 0.9793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1709 -1.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4243 -0.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0346 0.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2011 1.9569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 0.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0346 -0.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1633 -2.0212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 -0.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4055 -2.0022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9099 0.9414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0460 2.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2881 0.9869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9173 -1.0436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0460 -2.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9249 1.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1633 0.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2692 2.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7736 -0.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0270 1.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1444 2.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0270 2.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8909 2.5175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7736 2.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 7 10 1 0 0 0 0 9 12 2 0 0 0 0 24 25 2 0 0 0 0 M END > C20H20O7 > 372.37 > 481-53-8 > TANGERETIN $$$$ -- StrEd -- 40 45 0 0 0 0 0 0 0 0999 V2000 2.1551 -1.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0189 -1.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2957 -1.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1551 -2.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8920 -1.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0189 -0.2364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4319 -1.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2957 -0.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0189 -3.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2957 -3.2463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7514 -1.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8920 -2.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8920 0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4273 -1.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4319 0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1551 0.2410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7514 -0.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6290 -1.7459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7514 -3.2463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8920 1.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2869 -1.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4273 -0.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7514 1.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0189 1.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1643 -1.2411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2869 -2.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7514 2.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0189 2.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0283 -1.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1643 -3.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8920 3.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0283 -2.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8875 -1.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1643 -4.2467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8920 4.2467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8875 -3.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7651 -1.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7651 -2.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8875 -4.2467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6290 -1.2411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 2 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 26 2 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 30 34 2 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 33 37 2 0 0 0 0 36 38 2 0 0 0 0 36 39 1 0 0 0 0 37 40 1 0 0 0 0 9 12 2 0 0 0 0 13 17 2 0 0 0 0 15 22 1 0 0 0 0 28 31 2 0 0 0 0 30 32 1 0 0 0 0 37 38 1 0 0 0 0 M END > C30H18O10 > 538.47 > 101140-06-1 > AMENTOFLAVONE $$$$ -- StrEd -- 12 11 0 0 0 0 0 0 0 0999 V2000 0.2636 -0.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2058 0.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2635 -1.3552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3035 -0.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3719 1.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2939 -1.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8427 0.3563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -1.4179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0903 2.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3853 1.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6381 -0.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8427 -2.2026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 2 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 M END > C8H15NO3 > 173.212 > 99-15-0 > N-ACETYL-DL-LEUCINE $$$$ -- StrEd -- 19 21 0 0 0 0 0 0 0 0999 V2000 1.5208 -0.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1633 0.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8828 -1.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5107 -0.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1705 0.7811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8013 1.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0907 -0.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2403 -2.0185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1433 0.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8628 -1.3997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4510 0.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7940 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4410 0.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4293 2.0185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7930 1.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0790 -0.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7913 1.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0690 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4293 0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 18 19 1 0 0 0 0 M END > C15H12O4 > 256.258 > 480-39-7 > PINOCEMBRIN $$$$ -- StrEd -- 33 36 0 0 1 0 0 0 0 0999 V2000 -0.4784 1.8030 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5531 0.8165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3924 2.3077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5510 0.6034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2092 0.1812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3924 3.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2705 1.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0554 1.4443 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9583 -0.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1397 0.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2705 3.8361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4784 3.8361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1449 2.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0532 1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3866 -1.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8834 -0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7003 1.3061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1449 3.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6025 0.6895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7976 -2.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4335 -1.0184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8140 0.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7228 -1.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0195 3.8361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7953 -2.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2033 -2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 -0.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2027 -3.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6369 -3.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -1.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5862 -3.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 6 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 15 1 1 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 2 0 0 0 0 12 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 19 25 2 0 0 0 0 21 26 1 0 0 0 0 21 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 2 0 0 0 0 26 30 2 0 0 0 0 27 31 1 0 0 0 0 28 32 2 0 0 0 0 30 33 1 0 0 0 0 5 9 1 0 0 0 0 14 19 1 0 0 0 0 29 32 1 0 0 0 0 31 33 2 0 0 0 0 M END > C23H20N2O8 > 452.42 > 50408-20-3 > 2',3'-DI-O-BENZOYLURIDINE $$$$ -- StrEd -- 26 29 0 0 1 0 0 0 0 0999 V2000 0.8601 -0.3379 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0099 0.1520 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7272 0.1661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8601 -1.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8713 -0.3463 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0182 1.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7216 1.1655 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6731 -0.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0099 -1.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8713 -1.3457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7356 0.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8656 0.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8431 1.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 1.4752 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7216 2.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2502 0.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7356 -1.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6055 -0.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4839 2.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2565 2.3451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6055 -1.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4839 -1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8544 0.6588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0042 -0.8474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7272 -0.8249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8797 -2.3451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 1 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 1 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 14 19 1 6 0 0 0 14 20 1 1 0 0 0 17 21 1 0 0 0 0 21 22 2 0 0 0 0 7 13 1 0 0 0 0 9 10 1 0 0 0 0 14 16 1 0 0 0 0 18 21 1 0 0 0 0 1 23 1 1 0 0 0 2 24 1 6 0 0 0 3 25 1 6 0 0 0 10 26 1 6 0 0 0 M END > C20H32O2 > 304.473 > 521-11-9 > MESTANOLONE $$$$ -- StrEd -- 21 23 0 0 1 0 0 0 0 0999 V2000 0.3813 0.4392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4411 0.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3813 -0.5663 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2036 0.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4411 1.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2597 0.4392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4224 -1.1607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1887 -1.1196 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2036 1.8485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2597 2.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0857 0.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0859 -2.0989 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8747 -2.0839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1120 -0.7757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0857 1.8485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2597 3.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6242 -2.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4317 -2.8952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1120 3.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4075 3.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1831 -3.8035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 1 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 6 0 0 0 10 15 2 0 0 0 0 16 10 1 0 0 0 0 12 17 1 1 0 0 0 13 18 1 6 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 5 9 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 M END > C12H17N5O4 > 295.298 > 2620-62-4 > N6,N6-DIMETHYLADENOSINE $$$$ -- StrEd -- 20 22 0 0 0 0 0 0 0 0999 V2000 0.3545 0.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1121 -0.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3518 1.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3240 0.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 -0.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8366 -1.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3162 0.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1121 2.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0459 0.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5611 -0.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0738 -1.7319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7983 -0.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5942 -2.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0356 1.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0076 0.3428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5229 -0.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0050 1.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2474 1.3175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2474 0.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7653 -1.3097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 7 10 2 0 0 0 0 9 12 2 0 0 0 0 17 19 1 0 0 0 0 M END > C15H10O5 > 270.241 > 481-72-1 > ALOE-EMODIN $$$$ -- StrEd -- 42 43 0 0 0 0 0 0 0 0999 V2000 8.2617 -0.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1173 -0.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3259 0.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3740 -0.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0214 -0.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7175 -1.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4377 -1.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2215 1.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4779 1.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5262 -0.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0772 0.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2615 2.2913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6385 -0.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7829 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5742 -1.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8948 -0.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0471 0.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -0.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3116 0.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0954 -1.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4081 -0.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3999 0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2955 -0.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1354 0.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0310 -0.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0875 1.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8788 0.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7829 -0.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6306 0.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5262 0.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5664 1.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3661 0.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2617 0.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1094 0.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3099 -0.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0054 0.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4299 1.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7175 1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2134 -1.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4618 -1.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0772 -0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2537 -2.2913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 8 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 35 40 1 0 0 0 0 36 41 1 0 0 0 0 39 42 2 0 0 0 0 8 11 1 0 0 0 0 39 41 1 0 0 0 0 M END > C40H52O2 > 564.85 > 514-78-3 > CANTHAXANTHIN $$$$ -- StrEd -- 14 15 0 0 0 0 0 0 0 0999 V2000 -0.3213 -0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1071 0.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2770 -0.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4056 -1.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8412 0.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8412 1.1675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0159 -0.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4959 -1.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3636 -0.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5826 0.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0603 1.7644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8017 0.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5383 0.4116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5383 1.5430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 2 0 0 0 0 7 12 1 0 0 0 0 9 10 1 0 0 0 0 M END > C10H8O4 > 192.171 > 2107-77-9 > 7,8-DIHYDROXY-4-METHYLCOUMARIN $$$$ -- StrEd -- 20 21 0 0 0 0 0 0 0 0999 V2000 0.9969 0.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4966 0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4966 1.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4972 0.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4972 1.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4935 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4935 1.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9867 2.6114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4966 0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4966 1.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9906 0.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9906 -0.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9938 0.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9938 -0.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4731 -1.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9906 0.9097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4736 -1.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9497 -2.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9501 -2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 18 20 2 0 0 0 0 8 12 1 0 0 0 0 11 14 1 0 0 0 0 M END > C18H18O2 > 266.34 > 35354-74-6 > HONOKIOL $$$$ -- StrEd -- 20 22 0 0 0 0 0 0 0 0999 V2000 0.5642 0.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5349 0.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2987 -0.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1216 0.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2456 -0.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8032 1.2749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0095 -1.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 -1.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0924 0.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9719 -1.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 -0.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7739 1.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5448 -2.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 -2.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8032 1.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4846 0.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0395 2.5001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7739 0.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4846 1.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0395 0.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 2 0 0 0 0 15 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 7 10 1 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 M END > C16H14O4 > 270.285 > 482-44-0 > IMPERATORIN $$$$ -- StrEd -- 20 21 0 0 1 0 0 0 0 0999 V2000 2.9945 0.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1035 -0.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0762 0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8119 1.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2941 -1.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0219 -0.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2629 0.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7302 0.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3679 -0.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8391 -0.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3483 0.6596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4572 0.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3795 0.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3483 -0.9165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1850 -0.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1035 0.2861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9128 -0.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2164 1.2900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8079 -1.2900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8391 0.0913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 1 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 M END > C15H16N2O3 > 272.304 > 14525-44-1 > L-GLUTAMIC ACID GAMMA-(BETA-NAPHTHYLAMIDE) $$$$ -- StrEd -- 25 26 0 0 0 0 0 0 0 0999 V2000 -0.4203 0.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2643 -0.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4203 -0.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2643 1.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4203 1.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1053 0.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4333 -1.5355 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1053 1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2643 1.2886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4203 2.7358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9493 -0.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3864 -1.5195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6066 -1.5067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4333 -2.7872 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.9493 1.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1053 1.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7933 0.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7933 1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9493 1.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1053 2.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7933 1.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9010 3.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7933 2.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8401 -3.2526 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 8 4 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 12 18 2 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 7 9 2 0 0 0 0 18 19 1 0 0 0 0 23 24 2 0 0 0 0 M END > C17H12KNO5S > 381.45 > NAPHTHOL AS SULPHATE POTASSIUM SALT $$$$ -- StrEd -- 32 33 0 0 0 0 0 0 0 0999 V2000 -4.2980 -0.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2980 0.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1619 -0.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4339 -0.7271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1619 1.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4339 1.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0194 -0.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5700 -0.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0194 0.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5700 0.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4339 2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9022 -0.7645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 -0.7645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9022 -1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0383 -2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7661 -2.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1803 -1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3164 -2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4464 -1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5886 -2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7247 -1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8608 -2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0031 -1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8545 -2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7186 -1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5886 -2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4464 -1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3105 -2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1744 -1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0383 -2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8961 -1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7661 -2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 M END > C28H40O4 > 440.62 > 69003-01-6 > 4-METHYLUMBELLIFERYL ELAIDATE $$$$ -- StrEd -- 18 19 0 0 1 0 0 0 0 0999 V2000 -0.2179 -0.0707 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7202 0.2699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5297 -1.0551 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0319 0.4893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8733 1.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4909 -0.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5314 -1.0551 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0390 -1.8662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8460 -0.0707 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8142 1.6150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0938 1.8662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4406 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1058 -1.8662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7755 0.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6081 0.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2113 -0.6134 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5375 -0.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 1.3351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 6 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 7 13 1 6 0 0 0 9 14 1 1 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 7 9 1 0 0 0 0 12 15 1 0 0 0 0 M END > C9H11FN2O6 > 262.195 > 316-46-1 > 5-FLUOROURIDINE $$$$ -- StrEd -- 14 15 0 0 1 0 0 0 0 0999 V2000 -0.0252 -0.4936 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0252 0.4960 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9763 -0.8065 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9233 -0.8065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9763 0.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9233 0.8065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5613 -0.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2820 -1.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5156 -0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2820 1.7647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2643 -1.9718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2643 -0.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2643 0.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2643 1.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 3 8 1 1 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 M END > C9H16O5 > 204.223 > 4099-85-8 > METHYL 2,3-O-ISOPROPYLIDENE-BETA-D-RIBOFURANOSIDE $$$$ -- StrEd -- 15 15 0 0 0 0 0 0 0 0999 V2000 1.3035 -0.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4345 0.2598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3180 -1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1482 0.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4466 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4345 1.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2283 -1.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4879 -1.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0439 -0.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3180 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4613 -1.2501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2768 1.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0585 -1.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1871 -0.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0585 0.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 10 14 2 0 0 0 0 14 15 1 0 0 0 0 9 13 1 0 0 0 0 M END > C13H17NO > 203.284 > 483-63-6 > CROTAMITON $$$$ -- StrEd -- 25 28 0 0 1 0 0 0 0 0999 V2000 -0.5600 -0.5754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4281 0.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5015 -0.9204 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1530 -1.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4437 0.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1489 0.9436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3153 -0.3546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8154 -1.9007 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0289 -0.8351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5833 1.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0095 1.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1291 -0.9204 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8153 -1.9007 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2420 -2.7146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4977 1.9782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1375 2.2068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0591 -0.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3887 -2.7146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2727 1.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8187 -1.1993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1873 1.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4741 2.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0243 1.1761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4505 2.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8187 1.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 1 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 6 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 12 17 1 1 0 0 0 13 18 1 6 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 5 9 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 24 25 2 0 0 0 0 M END > C15H17N5O5 > 347.33 > 4338-47-0 > 6-FURFURYLAMINOPURINE RIBOSIDE $$$$ -- StrEd -- 31 32 0 0 0 0 0 0 0 0999 V2000 3.2166 -0.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4745 0.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2385 -0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9165 -1.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7706 1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4403 0.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5347 -0.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8781 -0.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7965 0.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1564 -0.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5566 -0.3193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1146 0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0927 0.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1146 1.3422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7965 0.8307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3547 -0.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7706 0.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3326 -1.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4745 1.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0365 -0.3684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5946 -2.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2166 2.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4403 1.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 -2.2960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9165 2.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1564 1.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8428 -3.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8781 2.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8127 -3.5237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1430 -3.9902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.9902 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 13 12 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 26 28 1 0 0 0 0 M END > C23H26ClN5O2 > 439.94 > 913-04-2 > N-ALPHA-BENZOYL-DL-ARGININE BETA-NAPHTHYLAMIDE HYDROCHLORIDE $$$$ -- StrEd -- 13 13 0 0 1 0 0 0 0 0999 V2000 -0.7524 0.8692 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2468 0.8692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2556 -0.0024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2460 1.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 -0.0024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7404 -0.8692 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2524 -0.0024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2427 1.7383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2564 -0.8692 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7588 -0.0024 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2243 -1.7383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.7383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2524 0.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 1 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 6 11 1 1 0 0 0 9 12 1 6 0 0 0 10 13 1 0 0 0 0 6 9 1 0 0 0 0 M END > C7H14O5S > 210.251 > 155-30-6 > METHYL BETA-D-THIOGALACTOSIDE $$$$ -- StrEd -- 18 19 0 0 0 0 0 0 0 0999 V2000 1.0197 1.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0197 0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1549 1.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8874 1.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1549 -0.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8874 -0.0944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7069 1.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7552 1.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8874 2.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7069 0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7552 0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9199 0.0502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -0.0944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7699 -0.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7699 -1.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6200 0.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5904 -1.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5904 -2.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > C14H14O4 > 246.263 > 17695-46-4 > 4-METHYLUMBELLIFERYL BUTYRATE $$$$ -- StrEd -- 12 10 0 0 0 0 0 0 0 0999 V2000 -2.2168 -0.3309 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.3407 0.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6463 -1.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9196 0.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9918 -0.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4742 -0.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3899 0.1288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2564 -0.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1277 0.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 -1.3780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9918 -0.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3780 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 M END > C8H18ClNO2 > 195.689 > 2365-13-1 > PROPIONYLCHOLINE CHLORIDE $$$$ -- StrEd -- 16 18 0 0 0 0 0 0 0 0999 V2000 0.9637 -0.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9078 0.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1349 0.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6688 -1.2209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7366 -0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1943 1.0185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6491 -0.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3175 -1.2461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5401 0.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2058 1.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6128 -0.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8460 0.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3460 -0.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8040 1.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3042 -0.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5401 0.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 7 8 2 0 0 0 0 9 10 2 0 0 0 0 15 16 1 0 0 0 0 M END > C12H8N2O2 > 212.208 > 2-PHENYL-5-(2-FURYL)-1,3,4-OXADIAZOLE $$$$ -- StrEd -- 30 33 0 0 1 0 0 0 0 0999 V2000 1.6712 -0.7368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7974 -1.2152 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6968 0.2520 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6250 -1.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0415 -0.6921 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7974 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6472 0.5517 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8388 0.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8212 1.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2245 -0.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -1.1896 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0256 0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0701 -2.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2709 1.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5244 1.0431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9281 -2.1815 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7638 -0.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8548 0.7878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8770 2.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2757 1.5820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8052 -2.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6217 -1.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4814 3.1736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6377 -2.1561 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5244 -2.6473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6489 -1.7798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7782 -0.0414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0861 -1.6808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9441 -3.1736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 6 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 1 0 0 0 12 19 2 0 0 0 0 14 20 1 0 0 0 0 14 21 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 20 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 6 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 13 16 1 0 0 0 0 23 25 1 0 0 0 0 1 27 1 6 0 0 0 2 28 1 1 0 0 0 5 29 1 6 0 0 0 16 30 1 1 0 0 0 M END > C21H32O5 > 364.48 > 53-05-4 > TETRAHYDROCORTISONE $$$$ -- StrEd -- 32 35 0 0 1 0 0 0 0 0999 V2000 -2.7697 -0.9899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8896 -0.4808 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7697 -1.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6411 -0.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7697 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0311 -0.9770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8767 0.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8896 -2.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6411 -2.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4996 -0.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6411 0.5630 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.1597 -0.4636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0182 -1.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0311 1.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4996 -2.0125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1597 0.5287 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7895 -0.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3710 -2.5647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7895 0.8306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1423 1.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3633 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 1.8185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0922 2.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4573 2.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7610 1.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7316 1.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4004 0.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3710 0.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 -0.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8767 -1.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0311 0.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1423 -1.3437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 9 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 15 18 1 1 0 0 0 16 19 1 0 0 0 0 16 20 1 1 0 0 0 17 21 1 0 0 0 0 19 22 1 1 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 27 26 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 8 13 1 0 0 0 0 10 15 1 0 0 0 0 14 16 1 0 0 0 0 19 21 1 0 0 0 0 2 30 1 6 0 0 0 6 31 1 1 0 0 0 12 32 1 6 0 0 0 M END > C27H45IO > 512.56 > 19-IODOCHOLESTEROL $$$$ -- StrEd -- 29 32 0 0 1 0 0 0 0 0999 V2000 1.1580 -0.2200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2915 -0.7281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1580 0.7735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1090 -0.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5619 -0.2362 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2915 -1.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1090 1.0732 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2915 1.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1580 1.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6758 0.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4284 -0.7410 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5783 0.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5619 -2.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3599 2.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0080 1.4836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4284 -1.7541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2980 -0.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4284 0.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3076 2.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6498 2.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2980 -2.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1514 -0.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0048 1.5944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1514 -1.7703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0048 -2.3370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1580 -1.2133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2752 0.2817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5424 -1.2491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4284 -2.7474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 6 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 1 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 6 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 13 16 1 0 0 0 0 22 24 1 0 0 0 0 1 26 1 6 0 0 0 2 27 1 1 0 0 0 5 28 1 6 0 0 0 16 29 1 6 0 0 0 M END > C21H34O4 > 350.5 > 601-01-4 > ALLOTETRAHYDRO S $$$$ -- StrEd -- 21 22 0 0 1 0 0 0 0 0999 V2000 -0.4889 -0.8582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0161 0.0100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4888 -0.8582 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0037 -1.7338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4988 0.8806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0186 0.0100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0062 0.0100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9713 -1.7338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0062 -1.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4988 0.8806 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5137 0.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0062 0.0100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4813 -2.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4913 -0.8706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9963 1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5136 0.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0062 1.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9962 1.7537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0062 1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5012 2.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5136 2.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 3 8 1 1 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 1 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 1 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 19 21 2 0 0 0 0 7 10 1 0 0 0 0 20 21 1 0 0 0 0 M END > C14H19NO6 > 297.308 > 10139-04-5 > PHENYL 2-ACETAMIDO-2-DEOXY-ALPHA-D-GALACTOPYRANOSIDE $$$$ -- StrEd -- 19 20 0 0 1 0 0 0 0 0999 V2000 -0.2469 0.8412 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7238 1.7233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7544 0.8412 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7544 -0.0273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2094 2.5747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7590 1.7642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2652 1.7131 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2550 -0.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2673 -0.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7646 2.5849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6794 3.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2801 1.7233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7645 -1.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6705 3.4909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3014 -2.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7693 -1.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8021 -3.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2801 -2.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7794 -3.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 3 8 1 6 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 1 0 0 0 7 12 1 1 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 7 10 1 0 0 0 0 18 19 1 0 0 0 0 M END > C13H18O6 > 270.282 > 10230-17-8 > 3-O-BENZYL-D-GLUCOPYRANOSE $$$$ -- StrEd -- 38 39 0 0 0 0 0 0 0 0999 V2000 -6.9192 -0.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9192 0.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7970 -1.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0662 -1.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7970 0.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0662 0.7413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6582 -0.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2050 -0.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0662 -2.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6582 0.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2050 0.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5112 0.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3354 0.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5112 1.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6415 2.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3723 2.2899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7804 1.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9026 2.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0495 1.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1884 2.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3106 1.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4576 2.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5964 1.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7186 2.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8656 1.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 2.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8571 1.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7186 2.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5961 1.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4494 2.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3106 1.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1884 2.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0414 1.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9273 2.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7804 1.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6334 2.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5112 1.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3723 2.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > C34H54O4 > 526.8 > 84434-52-6 > 4-METHYLUMBELLIFERYL LIGNOCERATE $$$$ -- StrEd -- 42 47 0 0 1 0 0 0 0 0999 V2000 3.4048 1.3083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5035 1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6661 0.3940 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9449 2.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5035 2.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6851 1.1211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1523 -0.3942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5674 0.1545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4048 2.8366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6851 3.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8491 1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7576 -1.1343 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6197 -0.7728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3207 0.7466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8491 2.5492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6851 3.9775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0261 1.1211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6399 -2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 -1.3477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4252 -2.3579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8361 -2.6843 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.8447 -2.2926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7967 -3.9775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1146 -1.4478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6153 -1.7134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4731 -2.0792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6677 -0.7860 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0828 -1.3345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5950 -3.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5690 -0.5465 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9100 -0.1939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8287 -3.5987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8257 0.3678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7270 0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2860 1.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7270 1.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5502 0.1807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8257 1.8918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5502 2.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3860 0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3860 1.6088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5502 3.0368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 1 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 6 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 1 0 0 0 13 19 1 6 0 0 0 18 20 1 0 0 0 0 21 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 25 22 1 6 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 1 0 0 0 27 30 1 0 0 0 0 27 31 1 6 0 0 0 29 32 1 0 0 0 0 30 33 1 1 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 2 0 0 0 0 34 37 1 0 0 0 0 35 38 2 0 0 0 0 36 39 1 0 0 0 0 37 40 2 0 0 0 0 39 41 2 0 0 0 0 39 42 1 0 0 0 0 5 9 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 28 30 1 0 0 0 0 36 38 1 0 0 0 0 40 41 1 0 0 0 0 M END > C20H25N10O11P > 612.45 > 102029-53-8 > ADENYLYL-(3'-5')-GUANOSINE $$$$ -- StrEd -- 39 43 0 0 1 0 0 0 0 0999 V2000 0.5878 3.2649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3468 2.9414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8874 4.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4047 2.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6465 1.9954 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1578 3.5117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9043 4.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3761 5.0927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2157 3.2883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6575 1.9954 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0528 1.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9689 2.9180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4156 5.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8874 5.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2394 1.1784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9151 3.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9043 5.9741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4087 5.0927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8279 0.2558 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.1326 4.1934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5045 -0.6847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7857 0.1029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8992 0.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1628 -1.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8454 -2.3832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8874 -2.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4098 -3.1825 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8641 -3.6821 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8101 -4.0051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4087 -3.1883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0412 -4.2580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1098 -4.9632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8521 -3.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1292 -5.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6749 -4.3991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9463 -2.8356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6876 -5.8213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5869 -5.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4096 -5.9741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 6 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 1 6 0 0 0 12 16 1 1 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 19 15 1 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 21 24 1 0 0 0 0 25 24 1 1 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 6 0 0 0 28 31 1 1 0 0 0 29 32 1 6 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 2 0 0 0 0 34 37 2 0 0 0 0 35 38 2 0 0 0 0 38 39 1 0 0 0 0 7 9 1 0 0 0 0 10 12 1 0 0 0 0 14 17 1 0 0 0 0 28 29 1 0 0 0 0 37 38 1 0 0 0 0 M END > C19H25N8O11P > 572.43 > APC $$$$ -- StrEd -- 14 16 0 0 0 0 0 0 0 0999 V2000 0.4382 -0.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5489 -0.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8739 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 -1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 0.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3121 -1.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1444 1.0592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8706 0.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0078 -1.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6708 0.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2583 -0.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4388 -0.3708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3063 1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4388 0.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 2 0 0 0 0 5 7 1 0 0 0 0 9 12 1 0 0 0 0 11 14 1 0 0 0 0 M END > C12H14N2 > 186.257 > 525-40-6 > DL-ELEAGNIN $$$$ -- StrEd -- 17 18 0 0 0 0 0 0 0 0999 V2000 0.4306 -0.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4306 0.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4331 -1.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 -1.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4331 0.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 0.7508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 -0.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1606 -0.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 -2.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 0.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1606 0.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1631 0.7657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0268 0.7657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1631 1.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 2.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0268 2.2573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4331 1.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > C13H12O4 > 232.236 > 3361-13-5 > 4-METHYLUMBELLIFERYL PROPIONATE $$$$ -- StrEd -- 30 33 0 0 1 0 0 0 0 0999 V2000 1.0411 -0.9197 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2831 -0.2512 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0161 -0.6047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8367 -1.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6364 -0.5493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4876 0.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2291 0.3619 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8932 -1.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1044 -2.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8537 -1.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3985 0.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4449 0.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2296 0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5399 1.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6300 -0.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8160 -1.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3609 -0.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7405 1.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5951 -1.1667 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7624 1.3496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2211 2.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5488 -1.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2649 2.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3111 -0.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0769 0.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2649 -1.1369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3221 0.0681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0190 -1.0688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7521 -1.4181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 1 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 1 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 1 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 7 13 1 0 0 0 0 9 10 2 0 0 0 0 14 16 2 0 0 0 0 18 20 1 0 0 0 0 1 28 1 1 0 0 0 2 29 1 6 0 0 0 3 30 1 6 0 0 0 M END > C23H33NO3 > 371.52 > 2174-13-2 > 16-DEHYDROPREGNENOLONE ACETATE OXIME $$$$ -- StrEd -- 16 16 0 0 0 0 0 0 0 0999 V2000 1.1176 0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8347 -0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1607 0.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3648 1.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5874 -1.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7990 -0.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0890 -0.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5639 0.7739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6157 -1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0512 0.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5207 0.4996 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.0351 1.3674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1671 -0.4228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4331 0.0692 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.0512 -0.9494 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 M END > C10H8NaO4P > 246.135 > 14455-30-2 > 1-NAPHTHYL PHOSPHATE MONOSODIUM SALT $$$$ -- StrEd -- 6 5 0 0 1 0 0 0 0 0999 V2000 0.4959 -0.0096 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4982 -0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9990 -0.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9990 0.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 -0.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 0.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 M END > C3H6O3 > 90.079 > 79-33-4 > 2-HYDROXYPROPIONIC ACID $$$$ -- StrEd -- 13 11 0 0 0 0 0 0 0 0999 V2000 -0.8413 -0.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 -0.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7250 -0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8809 -0.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5690 -0.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7703 0.7634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7307 -0.0807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4698 -0.2932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5379 -1.7633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6144 -0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4698 -0.0185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6569 -1.5479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 1.7633 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > C6H15ClN4O2 > 210.664 > 32042-43-6 > DL-ARGININE HYDROCHLORIDE $$$$ -- StrEd -- 22 24 0 0 1 0 0 0 0 0999 V2000 2.1058 -0.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1058 0.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2430 -0.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9650 -0.6453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2430 1.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9650 1.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3724 -0.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8395 -0.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3724 0.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8395 0.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9650 2.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7313 -0.5804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7101 -0.6453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7202 -0.5804 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2205 -1.4472 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2282 0.2749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2094 -1.4472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7316 -2.3064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2209 0.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7212 -0.5804 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6907 -2.3064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7101 -0.5804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 14 12 1 1 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 6 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 1 0 0 0 20 22 1 1 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 19 20 1 0 0 0 0 M END > C15H16O7 > 308.288 > 69414-26-2 > 4-METHYLUMBELLIFERYL ALPHA-L-ARABINOPYRANOSIDE $$$$ -- StrEd -- 25 28 0 0 1 0 0 0 0 0999 V2000 0.9793 -0.5499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1039 -0.0393 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8800 -0.0561 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9653 -1.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7744 -0.5415 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1123 0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9080 0.9680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8621 -0.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0898 -2.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7942 -1.5572 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6695 -0.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7688 0.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0045 1.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8761 1.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0119 1.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4709 0.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6947 -2.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5674 -0.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2156 2.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5674 -1.5657 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4709 -2.0652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9653 0.3816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0982 -0.9175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9192 -0.8979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8137 -2.2588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 1 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 1 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 14 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 6 0 0 0 7 13 1 0 0 0 0 9 10 1 0 0 0 0 14 16 1 0 0 0 0 18 20 1 0 0 0 0 1 22 1 1 0 0 0 2 23 1 6 0 0 0 3 24 1 6 0 0 0 10 25 1 1 0 0 0 M END > C19H30O2 > 290.446 > 53-42-9 > ETIOCHOLANOLONE $$$$ -- StrEd -- 16 15 0 0 1 0 0 0 0 0999 V2000 -1.1072 -0.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1572 0.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8581 0.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3219 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5616 -0.6469 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8111 0.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2785 -1.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5246 -0.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3596 -1.6286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0261 -0.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2722 -1.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7299 0.6272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9794 -1.2212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2188 -0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9794 -1.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0224 1.6286 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 1 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 7 10 2 0 0 0 0 M END > C11H16ClNO3 > 245.706 > 34081-17-9 > L-TYROSINE ETHYL ESTER HYDROCHLORIDE $$$$ -- StrEd -- 25 25 0 0 1 0 0 0 0 0999 V2000 -2.0008 -0.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5042 0.8418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0049 -0.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5042 -0.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5114 0.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5163 -0.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0008 -1.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 -0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0074 1.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0162 -1.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5093 -0.9053 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.4931 -2.5925 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.0004 -0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4890 -0.8941 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.0080 1.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4777 2.5925 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.5351 -2.5925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5193 0.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5235 0.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0199 -0.0132 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0240 -0.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5122 -0.8642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5093 0.8529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4981 -0.8717 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.4194 -2.1146 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 6 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 7 10 1 0 0 0 0 15 18 1 0 0 0 0 M END > C15H10I4NNaO4 > 798.86 > 137-53-1 > D-THYROXINE SODIUM SALT $$$$ -- StrEd -- 10 9 0 0 0 0 0 0 0 0999 V2000 -0.0036 0.2516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8581 -0.2395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8581 -0.2395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0036 1.2480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7294 0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8581 -1.2480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7342 0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8581 -1.2480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 -0.2395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6055 -0.2395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 3 8 1 6 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 M END > C5H12O5 > 152.147 > 488-81-3 > ADONITOL $$$$ -- StrEd -- 10 10 0 0 1 0 0 0 0 0999 V2000 -0.5212 -0.0024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0061 -0.8618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0181 0.8594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5058 -0.0024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9786 -0.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5068 -1.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9786 0.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5332 1.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4817 -0.0024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5058 -1.7212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 3 8 1 6 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 7 9 1 0 0 0 0 M END > C5H10O5 > 150.131 > 1114-34-7 > D-LYXOSE $$$$ -- StrEd -- 33 35 0 0 1 0 0 0 0 0999 V2000 -3.7655 -0.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1012 0.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7694 -0.3682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4101 -0.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4571 1.4999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0813 0.8988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1251 0.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3899 -0.7851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0634 -1.9114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4663 1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7419 0.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1343 0.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7219 0.3249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4954 0.9638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4739 0.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8256 1.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1343 1.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8096 -0.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1036 1.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8059 -0.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4555 0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4463 0.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0797 1.0233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7873 -0.6714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0760 0.8393 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4117 -0.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7203 1.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7783 -0.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3737 2.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7219 1.4347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0975 -1.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0993 -1.9761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4696 -2.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 14 12 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 25 23 1 6 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 20 21 2 0 0 0 0 M END > C20H22N8O5 > 454.45 > 133073-73-1 > METHOTREXATE $$$$ -- StrEd -- 20 20 0 0 1 0 0 0 0 0999 V2000 -1.9724 0.9056 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4805 1.7590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9666 0.9056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4805 0.0415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9579 2.6339 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4945 1.7842 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4837 0.0668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4827 0.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9666 2.6339 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4408 3.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4924 1.7842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0090 -0.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4692 3.5162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4575 3.5016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9852 -0.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4770 -1.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4604 -1.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9920 -2.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9717 -2.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4924 -3.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 6 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 6 11 1 1 0 0 0 8 12 1 0 0 0 0 9 13 1 6 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 6 9 1 0 0 0 0 M END > C14H28O6 > 292.373 > 29836-26-8 > N-OCTYL-BETA-D-GLUCOPYRANOSIDE $$$$ -- StrEd -- 24 25 0 0 1 0 0 0 0 0999 V2000 -0.8818 -0.1169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5656 -0.8656 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1044 -0.3510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1698 0.8187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5374 -0.6533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2670 -1.8374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7774 0.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1414 1.0275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8434 0.3077 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2249 -1.3948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9472 -2.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4823 1.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7384 0.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4511 1.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7971 0.4984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9225 -2.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6449 -3.5254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1553 2.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4258 0.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4372 2.2009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 1.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8110 2.5968 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7971 2.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5267 3.5254 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 1 0 0 0 9 15 1 6 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 18 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 8 9 1 0 0 0 0 19 21 1 0 0 0 0 M END > C14H18N2O8 > 342.31 > 3459-18-5 > P-NITROPHENYL 2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOPYRANOSIDE $$$$ -- StrEd -- 8 7 0 0 0 0 0 0 0 0999 V2000 0.4274 0.2877 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3913 -0.2853 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2437 -0.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4274 1.2966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2389 0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3841 -1.2966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0262 0.3263 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0262 -0.2973 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > C4H10O2S2 > 154.254 > 6892-68-8 > DTE $$$$ -- StrEd -- 8 7 0 0 1 0 0 0 0 0999 V2000 -0.3791 0.3165 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3912 -0.3069 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3082 -0.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2106 1.3034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3251 0.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2227 -1.3034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0978 0.6222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0978 -0.6199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 5 8 2 0 0 0 0 M END > C4H8O4 > 120.105 > 533-49-3 > L-(+)-ERYTHROSE $$$$ -- StrEd -- 6 5 0 0 1 0 0 0 0 0999 V2000 -0.0036 0.2455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8628 0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8603 0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0036 -0.7460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7363 0.2455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7363 0.2455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 M END > C3H6O3 > 90.079 > 453-17-8 > D-(+)-GLYCERALDEHYDE $$$$ -- StrEd -- 28 31 0 0 0 0 0 0 0 0999 V2000 -2.7245 -0.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7818 -0.6697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4892 -0.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9063 0.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6041 -1.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0171 -0.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3073 -1.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4319 -0.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1456 1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8531 0.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6532 -1.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0744 -0.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0803 -2.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2090 -1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3276 2.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0308 1.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0744 -1.3394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0189 -2.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2618 2.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0254 -1.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -1.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7286 -1.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4975 -0.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4401 -1.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3156 0.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2090 -0.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0803 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0231 0.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 15 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 12 17 1 0 0 0 0 14 18 2 0 0 0 0 16 19 1 0 0 0 0 27 28 1 0 0 0 0 M END > C26H28N2 > 368.52 > 298-57-7 > CINNARIZINE $$$$ -- StrEd -- 23 26 0 0 1 0 0 0 0 0999 V2000 -0.0912 0.4277 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0695 0.6355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6519 1.0967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 -0.5669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5693 -0.2305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7385 1.3785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6301 0.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5473 2.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9002 -0.9738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5475 -0.0227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6521 0.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1302 1.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1302 0.0227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4609 2.4980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 -1.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 1.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6301 0.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1301 1.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1301 0.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3650 -2.6209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6301 0.8887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6301 2.6209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6301 -0.8433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 6 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 1 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 6 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 5 9 1 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 19 21 1 0 0 0 0 M END > C13H17N5O5 > 323.31 > 362-76-5 > 2',3'-O-ISOPROPYLIDENEGUANOSINE $$$$ -- StrEd -- 28 30 0 0 0 0 0 0 0 0999 V2000 -3.3602 0.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8601 -0.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3602 0.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4941 0.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8601 -1.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5337 1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2999 0.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6280 0.4329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4941 1.9331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9939 -1.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7622 0.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1282 -1.4329 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9939 -2.9331 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1039 0.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7622 1.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 0.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1039 -0.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7622 2.9331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8358 0.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7019 0.9331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8358 -0.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 0.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4338 0.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 -0.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2999 0.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4338 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2999 -0.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 11 8 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 3 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 2 3 1 0 0 0 0 20 22 2 0 0 0 0 27 28 1 0 0 0 0 M END > C22H19Cl2NO3 > 416.3 > 52315-07-8 > CYPERMETHRIN $$$$ -- StrEd -- 35 37 0 0 0 0 0 0 0 0999 V2000 -2.6545 -0.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1236 -1.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3542 0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6800 -0.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5816 0.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5924 -1.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1313 -1.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3721 1.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0210 1.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9984 0.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5086 0.6101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0614 -2.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5966 -1.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0608 1.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7206 2.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 0.1410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0652 -2.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7386 2.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6467 0.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2619 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 0.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2404 -1.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9146 -0.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8122 0.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5264 -1.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6587 -0.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8634 1.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 -2.0098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5231 -0.9582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5416 0.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7503 1.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7462 -2.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5966 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -3.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 3.7282 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 3 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 16 10 1 0 0 0 0 12 17 1 0 0 0 0 14 18 2 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 2 0 0 0 0 26 30 1 0 0 0 0 27 31 2 0 0 0 0 28 32 1 0 0 0 0 30 33 2 0 0 0 0 32 34 1 0 0 0 0 13 17 2 0 0 0 0 15 18 1 0 0 0 0 22 23 1 0 0 0 0 31 33 1 0 0 0 0 M END > C30H33ClN2O2 > 489.06 > 3810-80-8 > DIPHENOXYLATE HYDROCHLORIDE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0999 V2000 -0.4237 -0.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4237 -1.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4333 -0.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2808 -0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4574 -2.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3048 -2.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3972 0.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3048 0.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3265 -1.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1884 -1.7225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4358 1.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1884 -2.2425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3024 -0.7162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3996 2.2425 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 11 14 1 0 0 0 0 8 11 1 0 0 0 0 M END > C10H12ClNO2 > 213.664 > 1134-47-0 > BACLOFEN $$$$ -- StrEd -- 42 43 0 0 0 0 0 0 0 0999 V2000 -3.0964 -2.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1732 -2.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2440 -3.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8875 -1.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3872 -2.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0257 -1.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4633 -4.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1723 -3.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7398 -0.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8159 -2.2207 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4431 -2.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1024 -0.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6059 -5.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3147 -4.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5205 -0.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8115 -0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3007 -1.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5342 -5.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3781 0.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6689 0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5908 -0.9916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4549 1.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3874 -1.6140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3209 -1.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1069 -1.8725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9645 -2.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0299 -1.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7452 -3.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8159 -2.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3957 2.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2057 3.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3955 2.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3082 3.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8967 2.0941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1107 4.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3082 2.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9200 4.1882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1256 2.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4905 5.4383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9759 5.4225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3872 3.8189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1258 2.2525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 11 17 2 0 0 0 0 13 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 25 24 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 33 38 2 0 0 0 0 35 39 1 0 0 0 0 35 40 2 0 0 0 0 36 41 1 0 0 0 0 36 42 2 0 0 0 0 12 17 1 0 0 0 0 14 18 2 0 0 0 0 20 22 2 0 0 0 0 M END > C32H36ClNO8 > 598.09 > 43054-45-1 > CLOMIFENE CITRATE $$$$ -- StrEd -- 86 95 0 0 1 0 0 0 0 0999 V2000 2.5776 -3.2480 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7350 -2.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5776 -4.2438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7803 -3.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4585 -2.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8772 -3.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -1.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -4.7569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4126 -4.7188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5847 -2.9722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2168 -4.4354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4585 -1.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8772 -4.2666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0038 -2.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6007 -1.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5040 -3.3551 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0038 -4.7569 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9153 -5.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8466 -3.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0798 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9605 -0.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3082 -2.7731 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6111 -4.3739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8466 -4.2438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0038 -5.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0038 -3.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3082 -1.6469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2120 -3.1407 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5226 -4.7569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 -4.7340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8466 -6.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2851 -0.6664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3421 -4.1365 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9933 -2.5584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 -5.7298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5701 -4.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 -3.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4426 -0.1915 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1277 -0.1686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2692 -4.5425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5701 -6.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4357 -4.7569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4426 0.7737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5847 -0.6817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1277 0.7968 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4357 -5.7298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0109 -7.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1140 -7.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2851 1.2715 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5847 1.2484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0086 1.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3164 -6.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2851 2.2903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3124 -6.2048 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3082 3.6462 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8102 -5.3697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8102 -7.0704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4654 4.1443 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1433 4.1443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7832 -5.3697 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7832 -7.0704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3124 -7.8899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4426 5.0864 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6075 3.6232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1433 5.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2734 -6.2048 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2503 -4.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2503 -7.8899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6075 5.5460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3082 5.5844 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2692 -6.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2461 -4.5041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1980 6.1664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3082 6.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7077 5.3008 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7077 7.0243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 5.3008 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1980 4.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 7.0243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2373 6.1664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2601 4.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2373 7.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2412 6.1664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -3.6387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8466 -5.2396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 -6.5955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 6 0 0 0 4 10 1 0 0 0 0 4 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 2 0 0 0 0 7 15 1 0 0 0 0 10 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 6 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 6 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 1 0 0 0 22 27 1 6 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 1 0 0 0 30 35 1 0 0 0 0 30 36 1 0 0 0 0 30 37 1 1 0 0 0 32 38 1 0 0 0 0 32 39 1 6 0 0 0 33 40 1 6 0 0 0 35 41 1 0 0 0 0 36 42 1 0 0 0 0 38 43 1 0 0 0 0 38 44 1 6 0 0 0 39 45 1 0 0 0 0 41 46 1 0 0 0 0 41 47 1 0 0 0 0 41 48 1 0 0 0 0 43 49 1 0 0 0 0 43 50 1 6 0 0 0 45 51 1 6 0 0 0 46 52 1 1 0 0 0 49 53 1 1 0 0 0 52 54 1 0 0 0 0 53 55 1 0 0 0 0 54 56 1 1 0 0 0 54 57 1 0 0 0 0 55 58 1 0 0 0 0 55 59 1 1 0 0 0 56 60 1 0 0 0 0 57 61 1 0 0 0 0 57 62 1 6 0 0 0 58 63 1 0 0 0 0 58 64 1 6 0 0 0 59 65 1 0 0 0 0 60 66 1 0 0 0 0 60 67 1 1 0 0 0 61 68 1 1 0 0 0 63 69 1 1 0 0 0 63 70 1 0 0 0 0 66 71 1 6 0 0 0 67 72 1 0 0 0 0 69 73 1 0 0 0 0 70 74 1 6 0 0 0 73 75 1 0 0 0 0 73 76 1 6 0 0 0 75 77 1 0 0 0 0 75 78 1 6 0 0 0 76 79 1 0 0 0 0 77 80 1 0 0 0 0 77 81 1 6 0 0 0 79 82 1 6 0 0 0 80 83 1 1 0 0 0 8 13 1 0 0 0 0 12 15 1 0 0 0 0 19 24 1 0 0 0 0 29 33 1 0 0 0 0 31 35 1 0 0 0 0 42 46 1 0 0 0 0 45 49 1 0 0 0 0 61 66 1 0 0 0 0 65 70 1 0 0 0 0 79 80 1 0 0 0 0 2 84 1 6 0 0 0 24 85 1 6 0 0 0 35 86 1 6 0 0 0 M END > C58H94O25 > 1191.37 > 73039-13-1 > CHRYSANTHELLIN A $$$$ -- StrEd -- 91101 0 0 1 0 0 0 0 0999 V2000 2.3276 5.5496 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3130 5.8675 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3276 4.5008 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5016 6.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4787 6.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9407 5.0094 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9725 6.7254 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5254 4.0323 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2652 4.1355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6434 5.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9496 5.2795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9020 6.3363 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6545 7.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6434 4.5724 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5254 3.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5831 3.1741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4583 6.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1007 7.3293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1749 4.0323 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6672 2.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5386 7.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2447 7.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1749 3.0072 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0090 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2067 5.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7373 8.1874 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0090 2.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9147 4.1355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4444 7.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9147 3.0549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7648 4.6441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7889 2.5465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1622 1.6327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1156 1.2674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3995 0.9495 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3062 0.3456 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6218 -0.0199 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4540 1.2912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5754 -0.3376 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2438 0.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8674 -0.7032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7738 -1.2356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9271 0.7588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4335 -1.8710 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2346 -2.8324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4107 -1.6565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9023 -3.4838 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2416 -2.9276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1177 -2.3636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7830 -4.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8794 -3.2934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5504 -3.3883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1029 -2.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0454 -5.3907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5865 -3.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5494 -2.9516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5744 -4.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4444 -2.8800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4573 -6.1056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0225 -5.6448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7867 -3.5632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4778 -1.9742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7957 -4.8583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6718 -6.9399 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5275 -5.8911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1656 -6.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1508 -3.0230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8581 -4.4214 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8433 -5.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5615 -7.1784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9966 -7.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0408 -3.5156 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0636 -4.9776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9057 -6.3283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8794 -8.1874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0170 -4.5644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8909 -3.0471 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8909 -5.0570 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7726 -3.4600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9147 -1.9742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8761 -4.5404 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0099 -6.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7024 -2.9754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -5.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0170 -6.4235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1144 4.9139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3276 3.3966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1391 5.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5254 5.3271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6434 3.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1749 2.1015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 6 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 1 0 0 0 12 17 1 0 0 0 0 12 18 1 6 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 1 0 0 0 21 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 26 29 1 6 0 0 0 27 30 1 0 0 0 0 28 31 1 6 0 0 0 30 32 1 1 0 0 0 32 33 1 0 0 0 0 33 34 1 1 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 6 0 0 0 36 39 1 0 0 0 0 36 40 1 1 0 0 0 37 41 1 1 0 0 0 39 42 1 1 0 0 0 40 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 1 0 0 0 45 47 1 0 0 0 0 45 48 1 6 0 0 0 46 49 1 0 0 0 0 47 50 1 1 0 0 0 47 51 1 0 0 0 0 48 52 1 0 0 0 0 49 53 1 1 0 0 0 50 54 1 0 0 0 0 51 55 1 6 0 0 0 52 56 1 0 0 0 0 52 57 1 1 0 0 0 53 58 1 0 0 0 0 54 59 1 0 0 0 0 54 60 1 1 0 0 0 56 61 1 0 0 0 0 56 62 1 6 0 0 0 57 63 1 0 0 0 0 59 64 1 0 0 0 0 59 65 1 6 0 0 0 60 66 1 0 0 0 0 61 67 1 1 0 0 0 61 68 1 0 0 0 0 63 69 1 1 0 0 0 64 70 1 0 0 0 0 64 71 1 1 0 0 0 67 72 1 0 0 0 0 68 73 1 1 0 0 0 69 74 1 0 0 0 0 70 75 1 6 0 0 0 72 76 1 1 0 0 0 72 77 1 0 0 0 0 76 78 1 0 0 0 0 77 79 1 0 0 0 0 77 80 1 6 0 0 0 78 81 1 0 0 0 0 78 82 1 1 0 0 0 79 83 1 1 0 0 0 81 84 1 6 0 0 0 82 85 1 0 0 0 0 6 9 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 20 23 1 0 0 0 0 22 26 1 0 0 0 0 28 30 1 0 0 0 0 37 39 1 0 0 0 0 49 51 1 0 0 0 0 63 68 1 0 0 0 0 66 70 1 0 0 0 0 79 81 1 0 0 0 0 2 86 1 6 0 0 0 3 87 1 6 0 0 0 6 88 1 6 0 0 0 8 89 1 1 0 0 0 14 90 1 6 0 0 0 23 91 1 6 0 0 0 M END > C56H92O29 > 1229.33 > 11024-24-1 > DIGITONIN $$$$ -- StrEd -- 37 36 0 0 0 0 0 0 0 0999 V2000 0.8414 -1.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7179 -1.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0392 -1.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8414 -2.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5811 -1.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7265 -0.2397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9112 -1.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0392 -3.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4357 -1.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9112 -2.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7746 -1.2469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0392 -4.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4226 -0.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4357 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4199 -0.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4079 -0.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7730 1.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8965 2.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6492 2.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7730 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0289 1.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8835 3.2744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5256 1.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6492 0.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1613 2.2977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5256 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3933 2.2629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6492 -0.7498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1613 3.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1729 3.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8198 3.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1396 4.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4210 2.7293 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4443 2.7293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3933 2.7076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4515 3.7234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4079 1.7572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 13 9 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 18 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 29 25 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 2 0 0 0 0 33 37 2 0 0 0 0 8 10 2 0 0 0 0 24 26 2 0 0 0 0 M END > C24H40N2O10S > 548.66 > 23031-32-5 > TERBUTALINE SULFATE $$$$ -- StrEd -- 18 19 0 0 0 0 0 0 0 0999 V2000 -1.8285 -0.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8285 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9626 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7797 -1.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9626 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7797 0.3092 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0967 -0.9999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3675 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0967 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7695 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6354 -0.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6354 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7695 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3675 -0.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3675 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 16 17 1 0 0 0 0 M END > C14H15Cl2NS > 300.251 > 53885-35-1 > TICLOPIDINE HYDROCHLORIDE $$$$ -- StrEd -- 35 38 0 0 0 0 0 0 0 0999 V2000 -4.2054 -0.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3387 -0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7027 -0.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7276 -1.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0573 -1.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3387 0.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4671 -0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7073 -0.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2054 0.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2597 -2.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7232 -1.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4671 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5905 -0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2046 0.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7126 1.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7524 -3.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2505 -2.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5905 0.6205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6925 1.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7773 -3.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7141 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0094 1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8713 0.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7232 1.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8810 -0.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5996 0.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7134 2.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4762 1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5653 2.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4613 2.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3379 2.6395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8850 3.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7812 1.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2046 3.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 16 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 24 23 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 32 31 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 13 18 1 0 0 0 0 15 19 2 0 0 0 0 17 20 1 0 0 0 0 30 31 1 0 0 0 0 M END > C32H41NO2 > 471.68 > 50679-08-8 > TERFENADINE $$$$ -- StrEd -- 20 20 0 0 0 0 0 0 0 0999 V2000 0.8623 -0.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8672 0.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0033 -1.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7315 -1.2479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 0.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7368 0.7351 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.8577 -0.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 -2.2515 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 -0.7526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8580 0.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0069 1.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7262 -1.2400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4677 -1.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6176 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7233 0.7473 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.8477 2.2515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8725 2.2479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6021 -0.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4677 -1.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6153 0.2632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 7 10 1 0 0 0 0 M END > C11H9I3N2O4 > 613.92 > 117-96-4 > DIATRIZOIC ACID $$$$ -- StrEd -- 27 27 0 0 1 0 0 0 0 0999 V2000 -2.6809 0.3460 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6809 -0.6249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6113 0.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8309 0.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6349 -0.9305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8612 -1.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2093 -0.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9237 1.6226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9372 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9540 -1.8576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9372 -0.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1310 1.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1310 -1.4008 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7592 0.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7692 -0.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2285 -2.3852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5754 1.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5754 -1.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4757 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4859 -1.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2921 1.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2921 -1.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1857 0.9842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1980 2.3852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2093 -1.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 1.3672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6809 -1.7301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 6 0 0 0 6 11 2 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 6 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 5 7 1 0 0 0 0 1 26 1 1 0 0 0 2 27 1 6 0 0 0 M END > C20H34O5 > 354.49 > 745-65-3 > PROSTAGLANDIN E1 $$$$ -- StrEd -- 51 59 0 0 1 0 0 0 0 0999 V2000 2.7759 1.8063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7759 0.7538 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7977 2.1301 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0072 2.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7658 2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7745 0.4415 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7658 0.4337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6048 1.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3991 1.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1488 1.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4458 3.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7668 -0.6034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7576 0.1061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7735 -0.6112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7605 -1.1316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1152 -0.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4290 -0.2602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7568 -2.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1152 0.2256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7937 -2.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4674 -3.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 -2.4579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7722 1.8063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7722 0.7538 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7504 2.1301 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5407 2.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7745 2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7735 0.4415 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7745 0.4337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9432 1.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1488 1.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3876 1.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0906 3.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7813 -0.6034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7904 0.1061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7668 -0.6112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7837 -1.1316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4290 -0.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1153 -0.2602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7837 -2.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4290 0.2256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8891 -2.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6859 -2.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5725 2.8164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7788 0.0983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6536 -1.1393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8828 -1.1470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9715 2.8164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7576 0.0983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8945 -1.1393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6575 -1.1470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 6 0 0 0 3 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 6 0 0 0 7 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 6 0 0 0 16 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 6 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 6 0 0 0 25 31 1 0 0 0 0 27 32 1 0 0 0 0 27 33 2 0 0 0 0 28 34 1 0 0 0 0 28 35 1 6 0 0 0 29 36 1 0 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 36 39 1 0 0 0 0 37 40 1 6 0 0 0 38 41 2 0 0 0 0 40 42 1 0 0 0 0 40 43 2 0 0 0 0 3 4 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 25 26 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 36 37 1 0 0 0 0 38 39 1 0 0 0 0 3 44 1 1 0 0 0 7 45 1 6 0 0 0 12 46 1 6 0 0 0 14 47 1 6 0 0 0 25 48 1 1 0 0 0 29 49 1 6 0 0 0 34 50 1 6 0 0 0 36 51 1 6 0 0 0 M END > C30H34O13 > 602.59 > 124-87-8 > PICROTOXIN $$$$ -- StrEd -- 24 27 0 0 1 0 0 0 0 0999 V2000 0.8564 -0.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8564 -1.4754 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7156 0.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8564 -0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7156 -1.9672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7156 1.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5720 -0.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8564 -1.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7156 -0.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8564 1.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8395 1.4895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5720 -1.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7156 -2.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7156 -1.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5720 -0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7156 0.9695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8564 2.4731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5720 -1.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4957 1.8287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6846 2.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8395 -2.7021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 17 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 7 11 1 0 0 0 0 9 13 2 0 0 0 0 10 15 1 0 0 0 0 18 21 1 0 0 0 0 3 24 1 6 0 0 0 M END > C19H21NO3 > 311.381 > 568-21-8 > ISOTHEBAINE $$$$ -- StrEd -- 46 51 0 0 1 0 0 0 0 0999 V2000 -1.2676 -0.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2676 -1.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2502 -0.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2584 0.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2571 -0.1837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3996 -1.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1079 -1.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7464 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7464 -1.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1079 1.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3996 1.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0183 -1.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3857 -2.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1079 -2.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7337 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7337 -1.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1079 2.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4088 2.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0058 -1.4741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2446 -3.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2342 -0.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2766 2.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8278 -0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3365 -2.3880 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2446 -4.1424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2355 -0.2067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6361 -1.4236 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3468 -2.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6982 -3.2147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0896 -4.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7497 0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5775 -1.0931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7382 -0.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2939 -1.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6337 0.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0310 0.4409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1756 -1.4007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8036 1.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2010 1.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0780 1.6855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7497 1.3915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4431 2.0345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6361 3.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8920 3.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0896 4.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9414 3.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 19 12 1 1 0 0 0 13 20 1 0 0 0 0 15 21 2 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 6 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 1 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 37 2 0 0 0 0 35 38 1 0 0 0 0 36 39 2 0 0 0 0 38 40 1 0 0 0 0 38 41 2 0 0 0 0 39 42 1 0 0 0 0 42 43 1 0 0 0 0 44 43 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 14 20 2 0 0 0 0 16 21 1 0 0 0 0 18 22 2 0 0 0 0 27 28 1 0 0 0 0 35 37 1 0 0 0 0 39 40 1 0 0 0 0 M END > C35H39N5O6 > 625.72 > 5'-O-DMT-2'-DEOXYGUANOSINE-(N(2)IBU) $$$$ -- StrEd -- 33 36 0 0 1 0 0 0 0 0999 V2000 1.9558 0.9332 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9558 -0.0705 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8976 1.2424 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0930 1.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9558 1.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0930 -0.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8976 -0.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1931 2.1808 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4820 0.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2302 0.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2302 -0.0568 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0930 -1.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5264 2.9336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1315 2.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6325 -0.5448 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2302 -2.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5536 2.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6325 -1.5485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4952 -0.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6325 0.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9417 3.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2477 1.8441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4952 -2.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3579 -0.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3579 -1.5314 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2379 -1.9954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2688 -2.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1315 -3.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4163 -3.4905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9867 -1.1430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0930 0.4244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2302 -1.0364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6325 -2.8271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 6 0 0 0 8 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 1 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 1 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 16 18 1 0 0 0 0 24 25 1 0 0 0 0 2 30 1 6 0 0 0 6 31 1 1 0 0 0 11 32 1 6 0 0 0 18 33 1 6 0 0 0 M END > C25H40O4 > 404.59 > 5ALPHA-PREGNAN-3BETA,20ALPHA-DIOL DIACETATE $$$$ -- StrEd -- 29 32 0 0 0 0 0 0 0 0999 V2000 2.3581 2.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 1.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 3.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3424 2.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3581 0.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8498 1.5519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8498 3.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3454 4.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8453 1.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3424 0.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3468 2.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8453 -0.1427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3455 2.4382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1447 -0.1427 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.1447 -1.1543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1434 -0.1427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1447 0.8473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0223 -1.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8957 -1.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0223 -2.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7472 -1.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8957 -3.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7472 -2.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5989 -1.1672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5989 -3.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4721 -1.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4721 -2.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5989 -4.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3455 -1.1543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 14 12 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 7 11 1 0 0 0 0 9 10 1 0 0 0 0 22 23 1 0 0 0 0 26 27 1 0 0 0 0 M END > C20H15O8P > 414.31 > 51379-07-8 > BIS(4-METHYLUMBELLIFERYL)PHOSPHATE $$$$ -- StrEd -- 24 25 0 0 1 0 0 0 0 0999 V2000 -0.7378 -0.0252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2473 -0.8997 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2626 -0.0252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2568 0.8462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2509 -0.8997 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7504 -1.7775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7597 0.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2635 0.8462 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7700 -0.0252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7385 -1.7775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2407 -1.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7632 0.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2533 1.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7481 1.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7641 -0.0252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -2.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -0.9124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2635 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7503 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7641 1.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7632 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2545 1.7648 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.6886 2.6394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7641 0.9249 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 1 0 0 0 9 15 1 6 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 8 9 1 0 0 0 0 19 21 1 0 0 0 0 M END > C14H18N2O8 > 342.31 > 3-NITROPHENYL-2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOPYRANOSIDE $$$$ -- StrEd -- 13 14 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 -0.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8649 -0.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 1.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8649 1.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 -1.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8649 -1.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 2.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8649 2.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.9999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > C10H14N2O > 178.234 > 56621-48-8 > 1-(4-HYDROXYPHENYL)PIPERAZINE $$$$ -- StrEd -- 24 27 0 0 1 0 0 0 0 0999 V2000 0.5309 -0.3462 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3303 0.1602 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3945 0.1456 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5309 -1.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1963 -0.3315 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3303 1.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3945 1.1487 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3365 -0.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3303 -1.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1963 -1.3346 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0575 0.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1963 0.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5309 1.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3365 1.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3945 2.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9237 0.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0575 -1.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9237 -0.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6301 2.3989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9237 -1.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5309 0.6398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3303 -0.8257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4263 -0.9309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1963 -2.3989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 1 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 1 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 14 19 2 0 0 0 0 17 20 1 0 0 0 0 7 13 1 0 0 0 0 9 10 1 0 0 0 0 14 16 1 0 0 0 0 18 20 1 0 0 0 0 1 21 1 1 0 0 0 2 22 1 6 0 0 0 3 23 1 6 0 0 0 10 24 1 6 0 0 0 M END > C19H30O > 274.447 > 963-74-6 > 5ALPHA-ANDROSTAN-17-ONE $$$$ -- StrEd -- 28 31 0 0 1 0 0 0 0 0999 V2000 0.6191 -0.6803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4873 -0.1433 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2640 -0.2088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6490 -1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4694 0.8295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4600 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0935 -0.7190 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2909 0.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1775 -2.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4123 1.1845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5624 1.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5440 1.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0179 0.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0637 -1.7216 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9797 -0.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1323 0.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7017 2.1571 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3850 1.0979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9318 -2.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8478 -0.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6952 2.3780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9976 2.8702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8478 -1.7693 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6952 -2.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6579 0.3371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4307 -0.9995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 -1.0801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0846 -2.8702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 1 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 1 0 0 0 10 17 1 0 0 0 0 10 18 1 6 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 1 0 0 0 19 23 1 0 0 0 0 23 24 1 1 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 20 23 1 0 0 0 0 1 25 1 1 0 0 0 2 26 1 6 0 0 0 3 27 1 6 0 0 0 14 28 1 6 0 0 0 M END > C21H36O3 > 336.52 > 520-86-5 > 5-ALPHA-PREGNAN-3-BETA,17,20-ALPHA-TRIOL $$$$ -- StrEd -- 22 24 0 0 1 0 0 0 0 0999 V2000 1.7836 -0.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8088 -0.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4747 -0.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0702 0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1117 0.2716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5221 -1.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 -1.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4494 -0.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0420 0.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 0.0332 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2193 -2.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7391 0.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5330 0.7273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1105 -0.9295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5078 0.4798 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0733 -1.1951 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4073 -1.6629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7824 -0.4738 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2109 1.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3357 -2.1608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7391 -0.7545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9514 2.1608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 10 5 1 6 0 0 0 6 11 2 0 0 0 0 8 12 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 1 0 0 0 15 18 1 0 0 0 0 15 19 1 1 0 0 0 16 20 1 1 0 0 0 18 21 1 6 0 0 0 19 22 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 16 18 1 0 0 0 0 M END > C16H18O6 > 306.315 > 1-NAPHTHYL-ALPHA-D-MANNOPYRANOSIDE $$$$ -- StrEd -- 45 51 0 0 0 0 0 0 0 0999 V2000 -3.2166 0.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5420 1.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1443 0.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9556 -0.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7949 2.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7188 0.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4093 1.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8230 0.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7468 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6142 -1.0200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7467 2.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0843 2.8553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9839 1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5699 -0.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7468 -1.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3251 -1.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0439 3.3692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3092 3.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6143 0.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3815 1.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9557 -1.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5420 -1.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3812 4.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6023 0.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3533 2.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7470 2.7107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9557 -2.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5420 -2.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9556 1.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1884 -0.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1887 3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1566 -3.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7468 -3.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8673 1.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0560 -1.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1603 -0.1525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6305 -2.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7468 -4.0921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5139 0.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2327 -1.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8230 -0.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6586 -1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4095 -3.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4698 -1.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2166 -2.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 17 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 2 0 0 0 0 24 29 2 0 0 0 0 30 24 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 27 33 2 0 0 0 0 29 34 1 0 0 0 0 30 35 1 0 0 0 0 30 36 1 0 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 34 39 1 0 0 0 0 35 40 1 0 0 0 0 36 41 1 0 0 0 0 37 42 2 0 0 0 0 37 43 1 0 0 0 0 40 44 2 0 0 0 0 40 45 1 0 0 0 0 7 11 2 0 0 0 0 10 14 1 0 0 0 0 25 29 1 0 0 0 0 28 33 1 0 0 0 0 36 39 1 0 0 0 0 42 44 1 0 0 0 0 43 45 2 0 0 0 0 M END > C37H40N2O6 > 608.73 > 478-61-5 > BERBAMINE $$$$ -- StrEd -- 24 26 0 0 1 0 0 0 0 0999 V2000 2.1286 -0.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1286 0.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2618 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9954 -0.6482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2618 1.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9954 1.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3950 -0.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8662 -0.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3950 0.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8662 0.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9954 2.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7825 -0.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7329 -0.6482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7720 -0.6021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2782 0.2607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2629 -1.4575 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2524 0.2607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2371 -1.4575 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7720 -2.3089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7434 -0.6021 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7280 1.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7165 -2.3089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7329 -0.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7176 1.1084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 14 12 1 6 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 6 0 0 0 17 20 1 0 0 0 0 17 21 1 1 0 0 0 18 22 1 1 0 0 0 20 23 1 6 0 0 0 21 24 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 18 20 1 0 0 0 0 M END > C16H18O8 > 338.31 > 17833-43-1 > 4-METHYLUMBELLIFERYL-ALPHA-D-GLUCOPYRANOSIDE $$$$ -- StrEd -- 24 26 0 0 1 0 0 0 0 0999 V2000 2.1732 1.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1732 0.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 1.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0462 1.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 -0.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0462 -0.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4308 1.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 1.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4308 0.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 0.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0462 -1.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4385 1.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7886 1.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2999 1.0147 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1848 1.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2844 0.0213 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0540 0.9682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1265 -0.5181 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4075 -0.4288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0540 0.0368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9621 1.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0799 -1.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9000 -0.4716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7886 0.8480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 14 12 1 6 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 1 0 0 0 17 20 1 0 0 0 0 17 21 1 1 0 0 0 18 22 1 1 0 0 0 20 23 1 6 0 0 0 21 24 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 18 20 1 0 0 0 0 M END > C16H18O8 > 338.31 > 28541-83-5 > 4-METHYLUMBELLIFERYL-ALPHA-D-MANNOPYRANOSIDE $$$$ -- StrEd -- 31 33 0 0 1 0 0 0 0 0999 V2000 0.4306 -1.7304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4274 -1.2192 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4306 -2.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3107 -1.2192 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4274 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3013 -1.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3107 -3.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4274 -3.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3107 -0.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1751 -1.7304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3013 0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3013 -2.7208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1751 -2.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1939 0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0583 -1.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1562 -0.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3013 1.2886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1749 -3.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1939 1.2192 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0394 0.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7051 -1.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6639 -1.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3517 1.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0488 1.7114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9069 -0.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3517 2.7113 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0488 2.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1939 3.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4906 3.2097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9069 3.2286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4401 -0.7303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 6 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 1 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 6 0 0 0 19 14 1 6 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 1 0 0 0 27 30 2 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 27 28 1 0 0 0 0 1 31 1 1 0 0 0 M END > C25H38O5 > 418.57 > 79902-63-9 > SIMVASTATIN $$$$ -- StrEd -- 19 19 0 0 0 0 0 0 0 0999 V2000 1.7288 0.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7288 -0.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8651 1.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5953 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8651 -1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5953 -0.9839 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.0043 0.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4676 0.4862 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0892 1.8446 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1187 1.8446 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 -0.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5953 -1.9877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4676 -0.4719 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8794 0.9781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7316 0.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 0.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7316 -0.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4676 0.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6096 1.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 7 11 2 0 0 0 0 M END > C11H11F3N2O3 > 276.215 > 13311-84-7 > FLUTAMIDE $$$$ -- StrEd -- 24 25 0 0 1 0 0 0 0 0999 V2000 -0.4826 -0.8356 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9902 -1.7098 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5195 -0.8356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.0420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9922 -1.7098 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4925 -2.5808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0105 0.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0057 0.0420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5101 -0.8356 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4798 -2.5808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5061 -2.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5061 0.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0159 0.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5154 -0.8356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9801 -3.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9903 -1.7199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0003 1.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5134 0.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5053 0.9095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0159 1.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5336 2.5941 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0460 3.4448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5154 2.5504 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 6 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 1 0 0 0 9 15 1 1 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 8 9 1 0 0 0 0 19 21 2 0 0 0 0 M END > C14H18N2O8 > 342.31 > 23646-68-6 > P-NITROPHENYL 2-ACETAMIDO-2-DEOXY-ALPHA-D-GALACTOPYRANOSIDE $$$$ -- StrEd -- 21 23 0 0 0 0 0 0 0 0999 V2000 0.0933 -0.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8933 -0.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6877 0.5644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4916 -1.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2854 0.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4878 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6869 0.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4940 -1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 -1.9494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2814 0.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4837 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0822 -0.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2845 1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8822 0.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6798 1.8324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0845 -0.5612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2806 1.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8845 0.2198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6821 0.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4830 -1.4877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8845 1.9494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 8 12 1 0 0 0 0 11 14 1 0 0 0 0 17 19 1 0 0 0 0 M END > C15H14O6 > 290.273 > 13392-26-2 > (+/-)-EPICATECHIN $$$$ -- StrEd -- 10 10 0 0 1 0 0 0 0 0999 V2000 -0.1204 -0.4371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5732 0.2637 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0188 0.0229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0337 -1.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1180 1.1620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5655 0.1072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8551 1.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7442 -2.0605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5732 2.0605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5655 1.7088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 6 0 0 0 7 10 2 0 0 0 0 5 7 1 0 0 0 0 M END > C5H8O5 > 148.116 > 51532-86-6 > L(-)-ARABONIC ACID-GAMMA-LACTONE $$$$ -- StrEd -- 27 27 0 0 1 0 0 0 0 0999 V2000 -0.4972 -0.8745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0182 0.0017 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5074 -0.8745 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9844 -1.7541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5074 0.8745 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0263 0.0017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0182 0.0017 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0082 -1.7541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4770 -2.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4972 0.8745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0082 1.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5203 -0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0263 0.0017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0163 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 -3.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5176 -2.5761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0163 1.7507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5082 -0.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0163 -1.7134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5203 0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4898 -2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5101 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5082 0.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0163 1.7101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4979 2.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0061 3.4658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 3 8 1 6 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 1 0 0 0 6 12 1 0 0 0 0 7 13 1 6 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 2 0 0 0 0 17 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 2 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 7 10 1 0 0 0 0 M END > C16H23NO10 > 389.36 > 14086-90-9 > 2-ACETAMIDO-2-DEOXY-1,3,4,6-TETRA-O-ACETYL-ALPHA-D-GLUCOPYRANOSE $$$$ -- StrEd -- 21 22 0 0 1 0 0 0 0 0999 V2000 -0.7419 -0.4929 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2490 -1.3655 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2584 0.3732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2566 -0.4929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2507 -1.3655 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7513 -2.2381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2602 0.3732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7512 0.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7673 -0.4929 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7358 -2.2381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7579 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7561 0.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2315 1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7690 -0.4929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7596 1.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2381 1.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 2.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 2.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2272 1.3435 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.6304 2.2381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 0.5277 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 7 11 1 1 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 6 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 7 9 1 0 0 0 0 17 18 1 0 0 0 0 M END > C12H15NO8 > 301.253 > 20838-44-2 > 3-NITROPHENYL-BETA-D-GLUCOPYRANOSIDE $$$$ -- StrEd -- 23 25 0 0 1 0 0 0 0 0999 V2000 1.7585 1.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7585 0.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6301 1.5099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -0.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6301 -0.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0122 1.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5049 1.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0122 0.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5049 0.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6301 -1.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8520 1.5099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 1.5099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7129 1.0160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6952 0.0212 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5983 1.5099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5384 -0.5151 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8238 -0.4234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4732 0.9737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4732 0.0353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4960 -1.5099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3764 1.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3164 -0.4693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 14 12 1 1 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 6 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 1 0 0 0 19 22 1 1 0 0 0 20 23 1 1 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 19 20 1 0 0 0 0 M END > C16H18O7 > 322.31 > 55487-93-9 > 4-METHYLUMBELLIFERYL BETA-D-FUCOSIDE $$$$ -- StrEd -- 27 30 0 0 1 0 0 0 0 0999 V2000 -0.2243 -0.1753 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6375 -0.6865 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0862 -0.6717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2243 0.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5053 -0.1902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6375 -1.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0862 -1.6731 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9539 -0.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0862 0.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6375 1.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5053 0.8054 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4443 -0.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2243 -2.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9539 -2.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8158 -0.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4443 1.1144 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5053 1.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0299 0.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8158 -1.6583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7356 2.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6806 -2.1219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6806 2.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 2.7994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2243 -1.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6375 0.3001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5350 -1.2749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0862 -2.7994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 1 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 19 21 1 1 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 7 13 1 0 0 0 0 10 11 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 1 0 0 0 1 24 1 6 0 0 0 2 25 1 1 0 0 0 5 26 1 6 0 0 0 7 27 1 6 0 0 0 M END > C21H34O2 > 318.5 > 516-55-2 > ALLOPREGNANOLONE $$$$ -- StrEd -- 41 46 0 0 1 0 0 0 0 0999 V2000 0.9584 -1.0416 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8239 -0.5462 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9584 -2.0507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0879 -0.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9584 -0.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6894 -1.0555 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8239 0.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0879 -2.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8239 -2.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9584 -3.0736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7731 -1.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0879 0.4582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5598 -0.5602 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6894 -2.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6894 0.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7731 -2.0323 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5598 0.4444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5087 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5921 -1.6526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7822 -2.5321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5087 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5598 1.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0966 -0.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7727 -2.5321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8050 1.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2681 -3.3839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2867 -1.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2079 2.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7493 2.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2448 -3.3839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7727 -4.2404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2635 -1.6664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8050 3.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7124 3.0135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7586 -2.5321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7262 -4.2404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7449 -0.7963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5226 4.2404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7493 -2.5321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8239 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6894 -0.0695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 1 0 0 0 4 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 1 0 0 0 16 20 1 1 0 0 0 17 21 1 0 0 0 0 17 22 1 1 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 1 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 6 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 30 35 1 0 0 0 0 30 36 1 6 0 0 0 32 37 1 6 0 0 0 33 38 2 0 0 0 0 35 39 1 1 0 0 0 9 14 1 0 0 0 0 11 16 1 0 0 0 0 15 17 1 0 0 0 0 21 23 1 1 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 2 40 1 6 0 0 0 6 41 1 1 0 0 0 M END > C29H42O10 > 550.65 > 508-75-8 > CONVALLATOXIN $$$$ -- StrEd -- 26 29 0 0 1 0 0 0 0 0999 V2000 0.8582 -0.4636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0084 0.0221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7109 0.0221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8582 -1.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 -0.4636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0084 0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7109 0.9907 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4135 0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0084 -1.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 -1.4321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6943 0.0221 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8445 0.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8582 1.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5608 1.4763 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7109 1.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4135 0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6943 -1.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5470 -0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6943 1.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5608 2.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5470 -1.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4135 -1.9316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8582 0.5492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0084 -0.8747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7109 -0.8141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 -2.4725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 1 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 1 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 6 0 0 0 14 20 1 1 0 0 0 17 21 1 0 0 0 0 21 22 2 0 0 0 0 7 13 1 0 0 0 0 9 10 1 0 0 0 0 14 16 1 0 0 0 0 18 21 1 0 0 0 0 1 23 1 1 0 0 0 2 24 1 6 0 0 0 3 25 1 6 0 0 0 10 26 1 6 0 0 0 M END > C20H32O2 > 304.473 > 1424-00-6 > MESTEROLONE $$$$ -- StrEd -- 69 68 0 0 1 0 0 0 0 0999 V2000 0.0057 -2.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 -1.1122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1122 -1.7995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6259 -2.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9724 -2.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2964 -0.9445 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4193 -0.8605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5926 -2.6098 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8553 -2.2074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0394 -3.6324 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.9279 -1.6876 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6317 -0.0057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3694 -0.4304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7488 -0.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2352 -3.3529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8947 -1.5034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 0.7767 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5874 0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3529 -0.8495 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6824 0.4693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2066 -0.3410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5206 -2.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3690 1.6989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0390 0.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6322 -1.7995 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0513 -0.1621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4760 -2.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2019 -3.1741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6265 1.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5643 1.3915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6270 -2.0678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9451 -2.4979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0294 -0.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4255 2.3471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6265 0.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8160 2.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3256 -1.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9175 -3.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2244 -3.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4373 0.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2923 -0.1455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2358 1.8831 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4255 0.4693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0397 3.6044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8326 2.4586 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5092 -4.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1913 -3.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8784 1.3243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4320 0.5643 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.7561 -0.8495 0.0000 X 0 0 0 0 0 0 0 0 0 0 0 0 -4.2358 0.9443 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0742 2.3750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4089 -0.5142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0908 0.4527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0629 3.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9292 1.8831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0908 -0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9011 3.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2079 3.8446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9292 -1.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2526 -1.0171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7561 3.3529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2079 4.8227 0.0000 X 0 0 0 0 0 0 0 0 0 0 0 0 6.7282 2.3582 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 0.9443 3.1853 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -1.1009 -4.8227 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -0.7767 -0.2291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2186 -1.1679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3144 1.5757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 7 3 1 6 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 6 0 0 0 11 16 1 1 0 0 0 12 17 1 0 0 0 0 12 18 1 6 0 0 0 13 19 1 0 0 0 0 13 20 1 1 0 0 0 14 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 6 0 0 0 17 24 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 22 27 1 0 0 0 0 22 28 2 0 0 0 0 29 23 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 25 32 1 1 0 0 0 26 33 1 0 0 0 0 29 34 1 0 0 0 0 29 35 1 0 0 0 0 29 36 1 0 0 0 0 31 37 1 0 0 0 0 31 38 1 6 0 0 0 32 39 1 0 0 0 0 33 40 1 0 0 0 0 33 41 1 0 0 0 0 34 42 1 0 0 0 0 35 43 1 0 0 0 0 36 44 2 0 0 0 0 36 45 1 0 0 0 0 39 46 1 0 0 0 0 39 47 2 0 0 0 0 40 48 2 0 0 0 0 40 49 1 0 0 0 0 41 50 1 0 0 0 0 42 51 1 0 0 0 0 42 52 1 0 0 0 0 43 53 1 6 0 0 0 51 54 1 1 0 0 0 55 52 1 0 0 0 0 52 56 1 6 0 0 0 54 57 1 0 0 0 0 55 58 1 0 0 0 0 55 59 1 0 0 0 0 57 60 1 0 0 0 0 57 61 2 0 0 0 0 58 62 1 0 0 0 0 59 63 1 0 0 0 0 8 11 1 0 0 0 0 33 37 1 0 0 0 0 43 51 1 0 0 0 0 6 67 1 1 0 0 0 19 68 1 1 0 0 0 42 69 1 1 0 0 0 M END > C33H48N3Na3O25 > 955.72 > 70431-34-4 > COLOMINIC ACID SODIUM SALT $$$$ -- StrEd -- 25 28 0 0 1 0 0 0 0 0999 V2000 -1.2998 -0.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4098 0.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2998 -1.2511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1655 0.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4234 -0.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4044 1.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4261 -1.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1736 -1.7461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1655 1.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0446 -0.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4234 -1.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3025 0.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2836 1.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4369 1.7380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0528 -1.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1655 -2.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2863 -1.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1763 -0.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2755 2.7606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4369 2.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1600 -1.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0474 0.2367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 -1.7786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0528 1.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3079 -2.1627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 2 0 0 0 0 6 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 7 11 1 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 18 21 2 0 0 0 0 3 25 1 1 0 0 0 M END > C19H21NO4 > 327.38 > 476-70-0 > BOLDINE $$$$ -- StrEd -- 50 53 0 0 1 0 0 0 0 0999 V2000 1.6351 2.4940 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6853 1.4693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7357 2.9761 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4839 3.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8112 0.9117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5694 0.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1382 2.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6958 3.9758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3027 2.5040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4438 4.0361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1030 1.3938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5694 -0.0528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9470 0.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0779 0.3139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4584 -0.5048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7203 -0.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9114 1.3688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5941 -1.4292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7203 -1.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8759 0.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9114 2.3534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4931 -1.0372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4936 -2.4388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8613 -2.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7197 1.3688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3322 -1.6201 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5433 -0.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2922 -3.0466 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8613 -3.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5938 0.9117 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5435 1.8963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2316 -2.6397 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2313 -1.2031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1768 -4.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1783 -3.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5938 0.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0253 -3.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0274 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3674 -0.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9867 -3.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3674 -1.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8606 -2.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6188 -1.7204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2313 -1.7457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8253 -3.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6188 -2.7954 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4427 -3.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7104 0.3793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3680 2.0619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5330 0.9117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 6 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 1 0 0 0 12 15 1 1 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 21 1 6 0 0 0 18 22 1 0 0 0 0 18 23 1 1 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 1 0 0 0 23 28 1 0 0 0 0 24 29 2 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 26 33 1 1 0 0 0 28 34 1 1 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 32 37 1 6 0 0 0 35 38 2 0 0 0 0 36 39 2 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 40 42 2 0 0 0 0 41 43 1 0 0 0 0 41 44 2 0 0 0 0 42 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 1 0 0 0 7 11 1 0 0 0 0 28 32 1 0 0 0 0 30 31 1 0 0 0 0 45 46 1 0 0 0 0 2 48 1 1 0 0 0 25 49 1 1 0 0 0 30 50 1 6 0 0 0 M END > C33H47NO13 > 665.74 > 7681-93-8 > NATAMYCIN $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0999 V2000 M END > 0 > 31799-91-4 > HYALURONIC ACID POTASSIUM SALT $$$$ -- StrEd -- 17 16 0 0 0 0 0 0 0 0999 V2000 -1.7082 -1.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6878 0.0029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8359 -1.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6100 -1.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8007 0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8359 -2.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0629 -1.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5983 -2.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0717 -0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7919 1.5311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7082 -3.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9559 0.5035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0629 -0.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9676 1.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8459 2.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8459 3.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 -0.7583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 9 5 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 8 11 2 0 0 0 0 M END > C13H21ClN2O > 256.775 > 1786-81-8 > PRILOCAINE HYDROCHLORIDE $$$$ -- StrEd -- 20 20 0 0 0 0 0 0 0 0999 V2000 -2.2472 1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6036 1.1227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7869 2.7094 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2427 1.7028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6681 1.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7915 2.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6206 0.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2002 1.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0106 0.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6160 0.6361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2226 0.0898 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0983 -0.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9815 0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8684 -0.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8684 -1.3884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7403 0.1273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7403 -1.8973 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6160 -2.4811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3240 -1.1226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1977 -2.7094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 17 15 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 2 0 0 0 0 5 6 2 0 0 0 0 M END > C8H15N7O2S3 > 337.45 > 76824-35-6 > FAMOTIDINE $$$$ -- StrEd -- 21 21 0 0 0 0 0 0 0 0999 V2000 -3.1306 -0.8731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3198 -1.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8188 0.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0786 -1.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4967 -0.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8251 0.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2906 -2.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5489 -1.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2384 -2.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5505 -2.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1829 -0.5156 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1308 -0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 -0.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -0.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5505 0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3426 1.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4983 -0.0957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0786 1.8460 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.2384 0.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0264 1.5425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 2.8188 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 7 4 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 5 6 2 0 0 0 0 M END > C13H22N4O3S > 314.409 > 66357-35-5 > RANITIDINE $$$$ -- StrEd -- 25 27 0 0 0 0 0 0 0 0999 V2000 -0.3743 -0.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4867 -0.5661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3743 0.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2388 -0.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4867 -1.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3473 -0.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4867 1.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2388 1.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0995 -0.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -2.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 -2.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3473 0.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4867 2.4155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0995 0.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9603 -0.5507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2391 1.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9912 1.3841 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9603 -1.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8211 -0.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0843 0.8645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2857 2.3883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8211 -2.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6856 -0.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6856 -1.5354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6856 -1.1361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 2 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 15 9 1 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 22 24 1 0 0 0 0 7 12 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 23 24 1 0 0 0 0 M END > C17H19ClFN3O3 > 367.81 > 85721-33-1 > CIPROFLOXACIN HYDROCHLORIDE $$$$ -- StrEd -- 27 27 0 0 1 0 0 0 0 0999 V2000 2.5952 -0.0935 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9447 0.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5709 0.0712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2654 -1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2878 1.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9690 0.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9095 1.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2302 -0.6773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2809 -1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6372 2.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3097 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8986 1.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2105 -0.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9467 -2.1564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6527 2.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5491 0.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5882 -2.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0290 -2.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0111 2.9272 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8116 -0.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0497 -0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7561 -0.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1834 0.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5491 -0.9447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9077 0.6772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1190 1.2831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3992 1.5594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 14 9 1 0 0 0 0 10 15 2 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 11 15 1 0 0 0 0 13 16 2 0 0 0 0 M END > C20H23ClN2O4 > 390.87 > 2438-32-6 > DEXCHLORPHENIRAMINE MALEATE $$$$ -- StrEd -- 30 32 0 0 1 0 0 0 0 0999 V2000 -0.4314 0.4987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3013 -0.0030 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4314 -0.0030 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4314 1.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4337 -0.4998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3013 -0.9990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1665 0.4987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3013 0.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4314 -0.9990 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2965 0.4987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4314 0.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4314 1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3013 1.9988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4314 -1.4981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1665 -1.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0316 -0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1665 1.4996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2965 -1.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2965 1.4996 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4314 -2.5014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0316 -0.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6672 -2.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6657 -2.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1641 -0.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2974 1.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0316 -1.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1641 -0.0030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3013 -1.9998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7969 0.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2914 2.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 6 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 1 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 1 0 0 0 4 12 1 0 0 0 0 4 13 2 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 6 0 0 0 9 18 1 1 0 0 0 10 19 1 0 0 0 0 14 20 1 1 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 9 14 1 0 0 0 0 12 19 1 0 0 0 0 16 21 1 0 0 0 0 6 28 1 6 0 0 0 25 29 2 0 0 0 0 1 2 1 0 0 0 0 19 30 1 1 0 0 0 M END > C22H34O7 > 410.51 > 66575-29-9 > FORSKOLIN $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0999 V2000 M END > 0 > 9007-43-6 > CYTOCHROME C $$$$ -- StrEd -- 18 17 0 0 0 0 0 0 0 0999 V2000 -0.5955 2.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2607 2.0913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1032 1.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1015 3.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4483 3.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2607 1.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5955 0.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5955 -0.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4585 1.0796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2707 -0.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4686 -0.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2707 -1.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4686 -1.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5955 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1405 -2.4330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3383 -2.4330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5955 -3.4348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3383 0.5313 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 13 14 2 0 0 0 0 M END > C12H19Cl3N2O > 313.654 > 21898-19-1 > CLENBUTEROL HYDROCHLORIDE $$$$ -- StrEd -- 33 33 0 0 1 0 0 0 0 0999 V2000 2.6409 -1.4821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3893 -2.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6995 -1.7720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9982 -0.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2873 -1.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4809 -3.0416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8835 -1.1636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3952 -2.6794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0360 -0.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1852 -1.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4177 -3.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0869 -1.7333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3957 -2.6794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9698 -3.4761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2915 -2.8534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9818 -1.2070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8401 -1.4388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0773 -3.6306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8643 -0.4441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7382 0.0241 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.5733 -0.4924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2596 0.8739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2457 0.8933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4424 -0.0241 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.2824 -0.5407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9499 0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9637 0.8256 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.1467 -0.0773 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.9818 -0.5939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6542 0.7918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6681 0.7725 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7380 0.8063 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 3.6885 3.6306 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 1 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 6 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 12 17 1 1 0 0 0 13 18 1 6 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 5 9 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 M END > C10H14N5Na2O13P3 > 551.15 > 51763-61-2 > ADENOSINE 5'-TRIPHOSPHATE DISODIUM SALT $$$$ -- StrEd -- 17 17 0 0 0 0 0 0 0 0999 V2000 1.7380 0.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 0.5425 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -0.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5910 0.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 1.0386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3319 -0.3390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3347 1.4240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6482 -1.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4762 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9065 0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4762 -0.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7630 1.0386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9065 -0.4461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 -1.4240 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6232 0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5012 1.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3612 0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 8 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 9 11 1 0 0 0 0 M END > C10H13ClN2O3S > 276.744 > 94-20-2 > CHLORPROPAMIDE $$$$ -- StrEd -- 23 26 0 0 1 0 0 0 0 0999 V2000 -0.0060 -0.3153 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9136 -0.8065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0205 0.7102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9811 -0.7463 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5116 0.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1279 -1.8176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7924 -0.2696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8583 1.2470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9233 1.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7731 -0.3611 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2362 -1.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9064 -0.2142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4273 -1.3193 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7610 0.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8294 2.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7996 0.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6205 -0.9076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5309 -1.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1047 -2.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6205 1.2807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8357 -1.2037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0469 1.7117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8380 -1.2712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 6 0 0 0 9 16 1 0 0 0 0 10 17 1 1 0 0 0 11 18 1 0 0 0 0 13 19 1 1 0 0 0 14 20 2 0 0 0 0 8 14 1 0 0 0 0 10 16 1 0 0 0 0 12 13 1 0 0 0 0 13 18 1 0 0 0 0 2 21 1 6 0 0 0 3 22 1 1 0 0 0 4 23 1 1 0 0 0 M END > C15H22O5 > 282.337 > 63968-64-9 > ARTEMISININ $$$$ -- StrEd -- 28 27 0 0 1 0 0 0 0 0999 V2000 2.5979 0.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7332 1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5979 -0.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4662 1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8609 0.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7332 2.2496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7332 -0.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4662 2.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3310 0.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8609 -0.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5979 2.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 -0.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5979 3.7508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8647 -1.2504 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7331 -0.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8647 -2.2497 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6016 -1.2504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7331 -2.7476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0038 -2.7476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6016 -2.2497 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4664 -0.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7331 -3.7508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4664 -2.7476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3310 -1.2504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4664 0.2470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3589 0.8758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1086 1.5947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1792 2.3845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 14 12 1 1 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 6 0 0 0 17 20 1 0 0 0 0 17 21 1 1 0 0 0 18 22 1 1 0 0 0 20 23 1 6 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 18 20 1 0 0 0 0 M END > C16H22O12 > 406.34 > 199329-67-4 > 4-METHYLUMBELLIFERYL-BETA-D-GLUCURONIDE TRIHYDRATE $$$$ -- StrEd -- 12 11 0 0 0 0 0 0 0 0999 V2000 0.0313 -0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0313 -1.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8233 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0110 -0.0602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8233 -1.8703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0013 -1.6849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6777 -0.3875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8233 1.1121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6055 -0.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6777 -1.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6777 1.8703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7823 0.9123 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 M END > C5H8ClN5O > 189.604 > 6055-72-7 > ADENINE HYDROCHLORIDE HEMIHYDRATE $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0999 V2000 M END > 0 > ARABAN $$$$ -- StrEd -- 19 18 0 0 1 0 0 0 0 0999 V2000 0.4372 0.3005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4304 0.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3013 0.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4372 -0.7002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2980 0.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1688 0.3005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3013 1.7931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3013 -1.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2980 -0.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1656 0.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0364 0.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1688 -0.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3013 -2.1928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1656 -1.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0297 0.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9041 0.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0297 -0.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9041 -1.2057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6088 2.1928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 14 17 2 0 0 0 0 17 18 1 0 0 0 0 15 17 1 0 0 0 0 M END > C13H19NO5 > 269.298 > 36546-50-6 > N-ACETYL-L-TYROSINE ETHYL ESTER MONOHYDRATE $$$$ -- StrEd -- 19 21 0 0 1 0 0 0 0 0999 V2000 0.1946 1.0309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9963 0.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7483 0.6704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4975 1.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8038 1.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0972 -0.5551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5500 1.2558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0510 -0.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5010 1.9681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7180 0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0114 -0.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3574 0.6704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0546 -0.2812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8333 -0.3821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5339 1.1896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0980 -1.9681 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3177 0.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6544 -1.0829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5339 1.9537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 1 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 1 0 0 0 13 18 1 6 0 0 0 17 19 1 0 0 0 0 5 9 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 M END > C10H12ClN5O3 > 285.69 > 4291-63-8 > CLADRIBINE $$$$ -- StrEd -- 9 8 0 0 1 0 0 0 0 0999 V2000 0.1218 0.0855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2202 -0.8496 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5129 0.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1864 0.0777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4145 -1.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1864 -0.8574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1683 1.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0699 -2.5489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8056 2.5489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > C5H10O4 > 134.132 > 533-67-5 > 2-DEOXY-D-RIBOSE $$$$ -- StrEd -- 28 29 0 0 1 0 0 0 0 0999 V2000 2.4331 -0.2446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5641 -0.7458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2616 -0.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4129 0.7416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7234 -0.2446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3539 -1.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1427 -0.2326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2616 -1.7198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2616 1.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0122 -0.9156 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3880 -1.7966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1306 0.7416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9984 -0.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1173 -2.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9915 1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6248 -1.4814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7685 -1.7522 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.5769 -1.1661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4452 -2.5282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3061 -2.5080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4517 -0.1799 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.2883 0.6809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5382 -0.4831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6554 0.4829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9650 1.7076 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.9787 1.9904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9915 1.8651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2478 2.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 10 13 1 1 0 0 0 11 14 1 6 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 M END > C9H16N3O13P3 > 467.16 > DCTP $$$$ -- StrEd -- 23 23 0 0 1 0 0 0 0 0999 V2000 -0.0777 -0.6142 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9017 -0.4183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7618 0.1135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 -1.5780 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8936 -0.4338 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7412 -0.1104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3495 -1.8020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3016 -2.3057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3974 0.4462 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3694 -1.3293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0335 -1.0619 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4253 0.6140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6294 -2.7534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9217 1.3137 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3893 0.4618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8812 -2.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3612 -1.3573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0130 -1.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3893 0.3933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4253 2.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9297 1.3012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3414 -3.0892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9496 3.0892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 2 1 1 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 6 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 1 0 0 0 7 13 1 1 0 0 0 9 14 1 0 0 0 0 9 15 1 1 0 0 0 10 16 1 0 0 0 0 10 17 1 6 0 0 0 11 18 1 6 0 0 0 12 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 1 0 0 0 16 22 1 0 0 0 0 20 23 2 0 0 0 0 7 11 1 0 0 0 0 M END > C12H22O11 > 342.3 > 528-50-7 > D-(+)-CELLOBIOSE $$$$ -- StrEd -- 17 15 0 0 1 0 0 0 0 0999 V2000 -0.0801 -1.3253 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9664 -0.8134 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8063 -0.8134 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0801 -2.3203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8527 -1.3253 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9664 0.1816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6927 -1.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8063 0.1816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6904 -0.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8527 -2.3431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5790 -0.8134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5024 -1.4824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5790 0.1816 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.5024 0.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5954 0.0242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9842 0.9706 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9242 2.3431 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 3 8 1 6 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 M END > C6H12NaO9P > 282.119 > 54010-71-8 > D-GLUCOSE-6-PHOSPHATE MONOSODIUM SALT $$$$ -- StrEd -- 19 12 0 0 0 0 0 0 0 0999 V2000 -1.9845 0.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9845 -0.6460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1085 0.8583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8576 0.8501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1085 -1.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8576 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1085 1.8593 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1085 -2.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9708 2.3598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1646 1.8375 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.4013 2.5666 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.2353 -2.6536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9845 -2.6536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8158 1.6689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7369 2.6536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8576 1.6172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7922 2.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2907 0.3387 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1.9681 -1.3424 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 M END > C4H16N3Na2O9P > 327.14 > 6190-45-0 > CREATINE PHOSPHATE DISODIUM SALT TETRAHYDRATE $$$$ -- StrEd -- 18 20 0 0 1 0 0 0 0 0999 V2000 1.4220 0.2630 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1004 -0.7018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6180 0.8458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4369 0.2530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1290 -0.7018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9178 -1.3048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1758 0.2530 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7418 -0.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4573 -1.5057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1238 0.5578 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7199 -0.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4050 -1.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4387 1.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9311 -0.0285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4436 1.5057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7485 0.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4185 -0.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7199 0.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 7 3 1 1 0 0 0 4 8 1 0 0 0 0 5 9 1 6 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 6 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 15 16 1 0 0 0 0 M END > C12H20O6 > 260.287 > 2595-05-3 > 1,2:5,6-DI-O-ISOPROPYLIDENE-ALPHA-D-ALLOFURANOSE $$$$ -- StrEd -- 29 34 0 0 1 0 0 0 0 0999 V2000 -0.8173 0.1192 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5597 -0.7148 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7122 0.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6539 1.3881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2133 0.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2965 -0.9392 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2855 -1.2329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9920 -0.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3106 0.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1165 1.3271 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3271 2.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6345 0.5597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8976 -0.2964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4848 -1.7011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2855 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8731 -0.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2056 0.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0971 -1.1636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6734 -0.5541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4908 -0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9310 -1.3464 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3577 0.0915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6431 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4908 -1.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5042 -1.7815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1385 -1.9089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0391 1.8203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3491 1.5848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3603 -2.1804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 6 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 6 0 0 0 5 12 1 0 0 0 0 13 6 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 13 19 1 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 6 0 0 0 21 23 1 1 0 0 0 23 24 1 0 0 0 0 7 8 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 18 1 0 0 0 0 17 20 2 0 0 0 0 19 21 1 0 0 0 0 2 25 1 1 0 0 0 6 26 1 6 0 0 0 10 27 1 1 0 0 0 12 28 1 6 0 0 0 18 29 1 1 0 0 0 M END > C20H26N2O2 > 326.44 > 4360-12-7 > AJMALINE $$$$ -- StrEd -- 44 47 0 0 1 0 0 0 0 0999 V2000 0.4307 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4307 1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2965 -0.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4351 -0.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4351 1.9972 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 1.2965 1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2965 -1.0020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1624 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3010 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3010 1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1624 1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1624 -1.5019 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1668 -0.0023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1668 2.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0282 2.0017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1624 -2.5015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0282 -1.0020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1668 -1.0020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1668 3.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0325 1.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0282 -3.0014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8940 -1.5019 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0282 -0.0023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0325 -1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3010 -1.5019 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0325 3.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8985 2.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8940 -2.5015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0282 -4.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7642 -1.0020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0325 -2.5015 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3010 -2.5015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4351 -1.0020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8985 3.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0325 4.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7642 -3.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1624 -4.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1668 -3.0014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8985 -3.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4351 -3.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7642 3.5012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1668 -4.0011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7642 -2.5015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7387 3.1175 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 12 7 1 1 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 18 13 1 1 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 6 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 26 2 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 21 29 1 1 0 0 0 22 30 1 1 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 25 33 1 6 0 0 0 26 34 1 0 0 0 0 26 35 1 0 0 0 0 28 36 1 6 0 0 0 29 37 1 0 0 0 0 31 38 1 0 0 0 0 31 39 1 1 0 0 0 32 40 1 1 0 0 0 34 41 1 0 0 0 0 38 42 1 6 0 0 0 39 43 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 22 28 1 0 0 0 0 27 34 2 0 0 0 0 32 38 1 0 0 0 0 M END > C27H31ClO16 > 646.99 > CYANIN CHLORIDE $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0999 V2000 M END > 0 > 39382-08-6 > PHOSPHATIDYLETHANOLAMINE $$$$ -- StrEd -- 84 89 0 0 1 0 0 0 0 0999 V2000 -5.1281 2.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3571 1.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0964 2.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6805 3.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2120 1.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5129 1.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7315 1.9022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6482 3.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2324 4.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2120 0.2762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2109 4.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0664 -0.2031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3469 -0.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9422 0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4822 0.2865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3366 -1.1934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8073 -0.2138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9422 1.2767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5961 -0.1822 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8073 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6831 0.2553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7310 0.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5854 -1.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9213 -1.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5482 -0.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 -0.1613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7412 1.3182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7101 -1.6728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0147 -1.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8068 -2.7049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4027 0.2343 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.5482 -1.2353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.3283 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3372 -2.0692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8268 -2.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2157 -0.2241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7670 -0.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0110 1.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1147 -0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2157 -1.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2254 -1.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 1.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7295 0.3386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1044 -1.1516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.0701 -1.7146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1352 2.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7192 1.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5843 -0.1198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6983 3.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5737 1.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4597 0.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5946 -1.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5737 2.8613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3248 -0.1198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4490 1.3707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4388 3.3718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2109 0.3907 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0760 -0.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2002 1.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9411 0.4014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0863 -1.0892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0551 1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8062 -0.0886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9309 1.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0551 2.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6816 0.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8062 -1.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5467 -0.0989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6816 1.4228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6816 -1.5689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4952 0.4432 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5467 -1.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6919 -2.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9642 -0.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4436 -0.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5789 -1.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5779 -3.0694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3190 0.4014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4436 -1.1725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5779 -4.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1841 -0.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6919 -4.5706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4430 -4.5706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0701 0.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 8 11 2 0 0 0 0 10 12 1 1 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 19 15 1 6 0 0 0 17 20 1 0 0 0 0 17 21 1 6 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 25 32 2 0 0 0 0 33 26 1 1 0 0 0 29 34 1 0 0 0 0 30 35 2 0 0 0 0 31 36 1 6 0 0 0 31 37 1 0 0 0 0 33 38 1 0 0 0 0 33 39 1 0 0 0 0 36 40 1 0 0 0 0 37 41 1 0 0 0 0 38 42 1 0 0 0 0 39 43 1 0 0 0 0 39 44 2 0 0 0 0 40 45 2 0 0 0 0 42 46 2 0 0 0 0 42 47 1 0 0 0 0 48 43 1 1 0 0 0 46 49 1 0 0 0 0 47 50 2 0 0 0 0 48 51 1 0 0 0 0 48 52 1 0 0 0 0 49 53 2 0 0 0 0 51 54 1 0 0 0 0 51 55 2 0 0 0 0 53 56 1 0 0 0 0 57 54 1 1 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 58 60 1 0 0 0 0 58 61 2 0 0 0 0 62 59 1 0 0 0 0 63 60 1 6 0 0 0 62 64 1 0 0 0 0 62 65 1 0 0 0 0 63 66 1 0 0 0 0 63 67 1 0 0 0 0 68 66 1 0 0 0 0 66 69 2 0 0 0 0 67 70 1 0 0 0 0 71 68 1 6 0 0 0 68 72 1 0 0 0 0 70 73 1 0 0 0 0 71 74 1 0 0 0 0 71 75 1 0 0 0 0 72 76 1 0 0 0 0 73 77 1 0 0 0 0 75 78 1 0 0 0 0 75 79 2 0 0 0 0 77 80 1 0 0 0 0 78 81 1 0 0 0 0 80 82 1 0 0 0 0 80 83 2 0 0 0 0 81 84 1 0 0 0 0 6 7 1 0 0 0 0 9 11 1 0 0 0 0 34 35 1 0 0 0 0 40 41 1 0 0 0 0 50 53 1 0 0 0 0 74 76 1 0 0 0 0 M END > C56H78N16O12 > 1167.34 > 67910-55-8 > ALARELIN $$$$ -- StrEd -- 17 17 0 0 0 0 0 0 0 0999 V2000 -1.5645 -0.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5645 -1.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6005 -0.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4103 0.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6005 -1.6305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4103 -1.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0456 -0.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2790 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2864 -0.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2864 -1.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7155 1.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1625 0.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0639 2.1108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3134 -1.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4813 -2.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 -2.1108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3134 -0.6359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 6 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 5 7 1 0 0 0 0 9 10 1 0 0 0 0 M END > C12H16N2O3 > 236.271 > 5-HYDROXYTRYPTAMINE HYDROGENACETATE $$$$ -- StrEd -- 13 12 0 0 1 0 0 0 0 0999 V2000 0.1319 -0.3543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0676 -0.0378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1479 -1.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6869 0.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6776 -0.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3635 0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1181 -1.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5882 -0.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6869 1.2189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6777 1.6387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3680 1.1593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3680 0.4162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4231 -1.3704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 8 12 1 0 0 0 0 5 7 1 0 0 0 0 M END > C7H14N2O4 > 190.199 > GLYCYL-L-PROLINE HEMIHYDRATE $$$$ -- StrEd -- 19 12 0 0 0 0 0 0 0 0999 V2000 -0.2800 1.6572 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0673 2.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9498 0.9198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3950 0.9198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5125 2.2621 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.1398 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1398 -1.6672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 -0.3549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9496 -0.0775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 -1.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9496 -2.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3950 -1.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3999 -1.1673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0122 2.1746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0495 2.1971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8723 1.4697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9695 1.4697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1747 0.6199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0495 1.4347 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 10 12 1 0 0 0 0 M END > C4H19N3NaO10P > 323.17 > 19604-05-8 > CREATININE PHOSPHATE SODIUM SALT PENTAHYDRATE $$$$ -- StrEd -- 27 31 0 0 1 0 0 0 0 0999 V2000 1.9458 -0.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5173 0.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3824 -1.6600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9814 -0.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0966 0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5005 -0.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3622 -1.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1919 -2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1405 -2.5960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5418 0.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1166 1.0097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6399 1.7479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9213 -0.9658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7706 -2.6556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9659 -2.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4225 0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4978 1.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4225 1.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2957 -0.0142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2957 1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1719 0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1719 1.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0451 -0.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0451 1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9213 0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9213 1.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0451 2.9571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 6 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 11 5 1 0 0 0 0 5 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 7 13 1 0 0 0 0 10 11 1 0 0 0 0 17 18 1 0 0 0 0 21 22 2 0 0 0 0 25 26 1 0 0 0 0 M END > C20H16N2O5 > 364.36 > 130194-92-2 > 10-HYDROXYCAMPTOTHECIN $$$$ -- StrEd -- 22 24 0 0 1 0 0 0 0 0999 V2000 -0.2802 -1.0243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2286 -1.0243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3213 -0.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0668 -1.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0049 -0.3817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5474 -1.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3110 -0.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7711 -2.5871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8225 0.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9431 -0.4948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4959 -2.3326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8019 -1.1991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0152 0.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8919 0.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6064 1.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7710 -1.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3726 -2.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9431 -0.0552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 1.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4342 2.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4548 2.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1079 -0.0142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 6 0 0 0 6 11 2 0 0 0 0 12 7 1 0 0 0 0 7 13 2 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 19 21 2 0 0 0 0 6 8 1 0 0 0 0 16 18 2 0 0 0 0 20 21 1 0 0 0 0 2 22 1 1 0 0 0 M END > C16H18N2O3 > 286.331 > 491-88-3 > ISOPILOSINE $$$$ -- StrEd -- 33 36 0 0 1 0 0 0 0 0999 V2000 -0.3569 -0.6799 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2186 -1.1871 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3793 0.3344 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5990 -0.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1073 -0.6799 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2186 -2.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5633 0.6531 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2454 0.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3703 1.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1603 -0.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9690 -1.1871 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1073 0.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1073 -2.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3254 -2.7041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2767 1.3667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9690 -2.1969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8307 -0.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9690 -0.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2642 1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 2.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8307 -2.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6969 -1.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9778 1.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6969 -2.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9339 1.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5899 -2.7041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6475 2.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4184 3.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5899 1.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3703 -1.6897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2454 -0.2311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1163 -1.6897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9690 -3.1754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 2 0 0 0 0 7 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 1 0 0 0 15 19 1 0 0 0 0 15 20 1 6 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 27 25 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 7 10 1 1 0 0 0 8 12 1 0 0 0 0 13 16 1 0 0 0 0 22 24 1 0 0 0 0 1 30 1 6 0 0 0 2 31 1 1 0 0 0 5 32 1 6 0 0 0 16 33 1 6 0 0 0 M END > C27H44O2 > 400.65 > 5ALPHA-CHOLESTAN-3,7-DIONE $$$$ -- StrEd -- 62 69 0 0 1 0 0 0 0 0999 V2000 -0.0001 0.7483 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0001 -0.2515 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8675 1.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8673 1.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8673 -0.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -0.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 2.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7281 0.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8673 2.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7345 0.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8673 -1.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7345 -0.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -1.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7281 -0.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 2.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7281 2.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5955 1.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7345 2.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6021 1.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -2.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7345 -2.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6021 -0.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7281 -2.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5955 -0.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 3.7476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5955 2.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7281 3.7476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4629 0.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7345 3.7476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6021 2.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -3.2509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6021 -1.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7345 -3.2509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4627 -0.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7281 -3.2509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5955 -1.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3303 1.2515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4629 -0.2515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6021 4.2508 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3301 -0.7481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4627 0.7483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5955 -3.7476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4627 3.7476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6021 5.2506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5955 -4.7472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4629 -3.2509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 4.2508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4627 5.7470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7345 5.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4629 -5.2504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3303 -3.7476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4629 -2.2511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 5.2506 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1975 3.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4627 6.7468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3303 -4.7472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4629 -6.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1975 -3.2509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1975 5.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1975 2.7477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1975 -5.2504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3303 -6.7468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 2 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 2 0 0 0 0 11 20 1 0 0 0 0 11 21 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 2 0 0 0 0 15 25 2 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 2 0 0 0 0 20 31 2 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 2 0 0 0 0 28 37 1 0 0 0 0 28 38 2 0 0 0 0 39 29 1 1 0 0 0 34 40 1 0 0 0 0 34 41 2 0 0 0 0 42 35 1 6 0 0 0 39 43 1 0 0 0 0 39 44 1 0 0 0 0 42 45 1 0 0 0 0 42 46 1 0 0 0 0 43 47 1 0 0 0 0 44 48 1 0 0 0 0 44 49 1 6 0 0 0 45 50 1 0 0 0 0 46 51 1 0 0 0 0 46 52 1 1 0 0 0 47 53 1 0 0 0 0 47 54 1 1 0 0 0 48 55 1 1 0 0 0 50 56 1 0 0 0 0 50 57 1 6 0 0 0 51 58 1 6 0 0 0 53 59 1 6 0 0 0 54 60 1 0 0 0 0 56 61 1 1 0 0 0 57 62 1 0 0 0 0 9 15 1 0 0 0 0 13 20 1 0 0 0 0 17 26 2 0 0 0 0 19 30 1 0 0 0 0 22 32 2 0 0 0 0 24 36 1 0 0 0 0 48 53 1 0 0 0 0 51 56 1 0 0 0 0 M END > C42H38O20 > 862.75 > 128-57-4 > SENNOSIDE B $$$$ -- StrEd -- 46 50 0 0 1 0 0 0 0 0999 V2000 0.1183 -1.1702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8129 -1.4672 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8783 -1.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4654 -0.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1200 -2.3631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6233 -0.8581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7691 -1.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9790 -2.7154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5024 -0.1686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1063 -2.3631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6518 -3.2488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4134 -1.4269 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6700 -1.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9251 -3.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4235 -3.3092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2845 -4.1649 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.3446 -1.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7859 -2.5091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4603 -0.8581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2609 -4.3763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5461 -3.9032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0931 -5.0961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3747 -0.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7725 3.8580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1987 3.6212 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5274 3.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1650 4.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5613 2.7003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9487 4.2655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3882 3.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5527 2.2071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1717 4.6933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5680 2.7657 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0228 1.8497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8095 3.7272 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2791 3.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4334 1.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2071 1.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7457 4.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 2.2474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1397 3.7522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2037 2.1667 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.8816 5.0961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1397 2.4939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6214 1.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9369 3.1281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 6 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 1 6 0 0 0 16 11 1 0 0 0 0 12 17 1 1 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 17 23 1 0 0 0 0 25 24 1 1 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 32 2 0 0 0 0 28 33 1 0 0 0 0 28 34 1 6 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 31 37 2 0 0 0 0 33 38 1 6 0 0 0 35 39 1 1 0 0 0 36 40 2 0 0 0 0 36 41 1 0 0 0 0 42 38 1 0 0 0 0 39 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 42 46 2 0 0 0 0 7 9 1 0 0 0 0 10 12 1 0 0 0 0 14 18 1 0 0 0 0 30 32 1 0 0 0 0 33 35 1 0 0 0 0 37 40 1 0 0 0 0 M END > C20H28N10O14P2 > 694.45 > ADENYLIC ACID $$$$ -- StrEd -- 28 31 0 0 1 0 0 0 0 0999 V2000 0.6366 -0.7883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4976 -0.2486 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2607 -0.3062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6700 -1.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4855 0.7366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4768 -0.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0793 -0.8215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2971 0.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1607 -2.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4313 1.0852 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5670 1.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5673 1.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0468 0.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0579 -1.8311 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9886 -0.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1247 0.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7132 2.0705 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4408 1.0156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9342 -2.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8557 -0.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0281 2.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7197 2.2948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8557 -1.8886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7197 -2.3707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6790 0.2303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4429 -1.1035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3638 -1.1823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1035 -2.7891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 1 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 1 0 0 0 10 17 1 0 0 0 0 10 18 1 6 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 1 0 0 0 19 23 1 0 0 0 0 23 24 1 6 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 20 23 1 0 0 0 0 1 25 1 1 0 0 0 2 26 1 6 0 0 0 3 27 1 6 0 0 0 14 28 1 1 0 0 0 M END > C21H36O3 > 336.52 > 1165-28-2 > 20-EPIPREGNANTRIOL $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0999 V2000 M END > 0 > 96736-11-7 > NOURSEOTHRICIN SULFATE $$$$ -- StrEd -- 15 15 0 0 1 0 0 0 0 0999 V2000 -0.4911 -0.2961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4911 0.7342 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4791 -0.5849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4467 -0.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4647 1.0495 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4587 1.0254 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0447 0.2576 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8040 -1.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0365 0.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7800 1.9931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 1.9547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0365 0.2937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7742 -1.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2084 -1.9931 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5031 1.7163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 1 0 0 0 4 9 1 0 0 0 0 5 10 1 1 0 0 0 6 11 1 6 0 0 0 7 12 1 6 0 0 0 8 13 1 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 2 15 1 1 0 0 0 M END > C8H16ClNO4 > 225.672 > 118396-02-4 > AUSTRALINE HYDROCHLORIDE $$$$ -- StrEd -- 53 60 0 0 1 0 0 0 0 0999 V2000 -1.1573 2.1601 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1573 1.4273 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1573 3.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 2.6424 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8034 2.5458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8034 1.0464 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5497 0.9596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2025 1.1428 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1747 1.8613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 2.4783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6317 3.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4737 2.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8034 3.5633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1747 0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4737 1.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2875 0.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7522 -0.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5159 1.8131 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6992 0.5110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4090 1.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5690 3.1632 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0626 3.7127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4880 4.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7359 -0.6462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0193 -0.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8661 2.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3501 1.3647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8044 2.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4852 3.8815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8661 3.3270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1573 -1.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9017 4.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9366 4.0794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6393 -2.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2507 -1.3260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8044 3.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -3.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6712 -2.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0338 -3.1632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5525 -4.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1729 -3.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6654 -3.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4484 -2.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5893 -4.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 -3.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4484 -4.9327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4658 -2.4785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2363 -1.6105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2517 -1.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1573 0.6269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0626 3.1006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0849 2.5458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2701 4.4843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 6 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 6 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 1 0 0 0 7 17 1 1 0 0 0 8 18 1 0 0 0 0 8 19 1 6 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 13 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 1 0 0 0 20 28 1 0 0 0 0 21 29 1 6 0 0 0 22 30 1 0 0 0 0 24 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 1 0 0 0 31 34 1 0 0 0 0 31 35 2 0 0 0 0 33 36 1 0 0 0 0 34 37 2 0 0 0 0 34 38 1 0 0 0 0 39 37 1 0 0 0 0 37 40 1 0 0 0 0 38 41 2 0 0 0 0 39 42 1 0 0 0 0 39 43 1 0 0 0 0 40 44 2 0 0 0 0 42 45 1 0 0 0 0 42 46 2 0 0 0 0 43 47 1 0 0 0 0 43 48 2 0 0 0 0 47 49 1 1 0 0 0 7 8 1 0 0 0 0 9 14 1 0 0 0 0 10 18 1 0 0 0 0 12 15 1 0 0 0 0 21 22 1 0 0 0 0 26 30 1 0 0 0 0 41 44 1 0 0 0 0 45 47 1 0 0 0 0 2 50 1 1 0 0 0 4 51 1 1 0 0 0 10 52 1 1 0 0 0 22 53 1 1 0 0 0 M END > C37H50N2O10 > 682.81 > METHYLLYCACONITINE $$$$ -- StrEd -- 22 22 0 0 0 0 0 0 0 0999 V2000 -0.4171 -1.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4171 -2.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2767 -0.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4966 -0.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2767 -2.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4460 -2.7701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1364 -1.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4966 0.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3597 -1.2641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1364 -2.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4460 -3.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9959 -0.8054 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3597 0.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5264 0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4256 -1.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9240 -0.3359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3597 1.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2193 2.2573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0788 1.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2193 3.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9240 2.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0788 3.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 12 7 1 0 0 0 0 8 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 18 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 7 10 1 0 0 0 0 M END > C15H24N2O4S > 328.43 > 51012-32-9 > TIAPRIDE $$$$ -- StrEd -- 34 34 0 0 0 0 0 0 0 0999 V2000 -1.2992 0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2992 -0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4318 1.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1668 1.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4318 -1.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1668 -1.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4318 0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4318 2.0015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0342 0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1668 2.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4318 -0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4318 -2.0015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0342 -0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1668 -2.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4318 2.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8980 1.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4318 -2.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8980 -1.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2992 2.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7654 0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8980 2.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2992 -2.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7654 -0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8980 -2.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1668 2.4994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1668 -2.4994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0344 2.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0344 -2.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8980 2.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8980 -2.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7654 2.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7654 -2.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9568 0.0721 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9525 0.1264 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 22 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 7 11 1 0 0 0 0 9 13 2 0 0 0 0 20 23 1 0 0 0 0 M END > C22H30Cl2N4O6 > 517.41 > 65271-80-9 > MITOXANTRONE HYDROCHLORIDE $$$$ -- StrEd -- 28 30 0 0 1 0 0 0 0 0999 V2000 3.0299 -0.5139 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0299 0.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1675 -1.0106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8923 -1.0106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1675 1.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1675 -2.0038 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8923 -2.0038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7508 -0.4908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3051 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1675 2.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0299 -2.5004 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2820 -2.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7508 -2.5004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4465 1.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3051 2.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0569 -3.4900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4196 -1.9769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4465 2.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4428 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3205 3.4900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3051 0.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1405 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1405 -0.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9991 0.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9760 -1.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8615 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8615 -0.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7508 -1.0106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 6 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 1 0 0 0 7 13 1 1 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 6 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 7 11 1 0 0 0 0 15 18 2 0 0 0 0 26 27 1 0 0 0 0 M END > C20H22O8 > 390.39 > 27208-80-6 > POLYDATIN $$$$ -- StrEd -- 23 23 0 0 0 0 0 0 0 0999 V2000 0.4302 0.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4429 1.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4302 0.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3035 1.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4554 2.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2781 0.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4429 -0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1607 0.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3285 2.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1890 1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4429 -1.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3443 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0212 1.4814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1890 2.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3443 -1.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1890 -0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9069 1.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1890 -1.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0369 -1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6397 -2.9629 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3396 -2.9093 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9069 -1.4941 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1891 -0.6619 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 15 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 10 14 2 0 0 0 0 16 18 1 0 0 0 0 M END > C17H19ClF3NO > 345.79 > 54910-89-3 > FLUOXETINE HYDROCHLORIDE $$$$ -- StrEd -- 64 68 0 0 1 0 0 0 0 0999 V2000 0.8370 -0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1442 -0.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2389 0.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6924 0.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5694 -0.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1442 -1.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6324 0.1994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3146 0.9552 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3274 -0.4827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3775 -0.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5379 -1.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5530 0.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3146 1.6688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4347 0.3411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3274 -1.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3775 -1.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2300 0.1994 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8365 1.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2358 -2.0046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8993 -2.1305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9181 -1.8787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1536 0.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4084 -0.7714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1041 2.4140 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8025 1.3698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8999 -2.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8807 2.0205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2138 0.7820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4057 -1.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2643 3.2221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8807 2.7184 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0971 -3.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9152 2.5084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5157 -2.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3397 -0.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8843 3.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2428 3.6681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6416 2.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9053 -2.7182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3175 -4.2401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7421 3.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2645 2.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6603 -2.8286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0289 3.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6324 2.2881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5606 4.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3397 3.8728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8867 -3.1276 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7606 3.7155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7233 3.9359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3775 2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6948 -2.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 3.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3018 4.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9595 5.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0284 -4.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4091 4.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6796 1.6372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1413 2.9074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5530 -1.5743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3489 5.3947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0726 -4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1729 -4.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2300 -5.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 1 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 1 0 0 0 18 24 1 0 0 0 0 18 25 2 0 0 0 0 19 26 1 0 0 0 0 22 27 1 0 0 0 0 22 28 2 0 0 0 0 23 29 1 0 0 0 0 24 30 1 1 0 0 0 24 31 1 0 0 0 0 26 32 1 0 0 0 0 33 27 1 1 0 0 0 29 34 1 0 0 0 0 29 35 2 0 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 31 38 1 6 0 0 0 32 39 1 0 0 0 0 32 40 2 0 0 0 0 33 41 1 0 0 0 0 33 42 1 0 0 0 0 34 43 1 0 0 0 0 44 36 1 0 0 0 0 36 45 2 0 0 0 0 37 46 1 0 0 0 0 37 47 1 6 0 0 0 48 39 1 1 0 0 0 49 41 1 0 0 0 0 41 50 2 0 0 0 0 42 51 1 0 0 0 0 43 52 1 0 0 0 0 44 53 1 0 0 0 0 44 54 1 0 0 0 0 46 55 1 0 0 0 0 56 48 1 0 0 0 0 49 57 1 0 0 0 0 51 58 1 0 0 0 0 51 59 2 0 0 0 0 52 60 2 0 0 0 0 54 61 1 0 0 0 0 56 62 1 0 0 0 0 56 63 1 0 0 0 0 62 64 1 0 0 0 0 5 7 1 0 0 0 0 11 16 1 0 0 0 0 48 52 1 0 0 0 0 49 53 1 0 0 0 0 54 57 1 0 0 0 0 M END > C39H54N10O14S > 918.98 > 23109-05-9 > ALPHA-AMANITIN $$$$ -- StrEd -- 21 23 0 0 0 0 0 0 0 0999 V2000 -0.0001 -1.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 -1.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 -1.7501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 0.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 0.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 -1.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 -1.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 1.2501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5979 -1.7501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4639 -1.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4639 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3299 -1.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4639 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4639 1.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3299 0.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3299 1.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 14 12 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 20 21 2 0 0 0 0 M END > C18H16O3 > 280.323 > 35212-22-7 > IPRIFLAVONE $$$$ -- StrEd -- 33 36 0 0 1 0 0 0 0 0999 V2000 -2.1421 -1.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -2.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2895 -1.2642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0032 -1.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2895 -3.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0032 -3.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4157 -1.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8769 -1.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4157 -2.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2895 -4.2485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8769 -2.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0032 -4.2485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4537 -1.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7719 -1.2854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 -3.2228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3233 -1.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4496 -0.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1844 -1.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3191 0.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1928 -0.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0455 -1.7581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0581 0.2510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0413 1.2515 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1675 1.7368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8981 1.7622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1505 2.7373 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8811 2.7627 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7719 1.2768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0075 3.2480 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2768 3.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7381 3.2776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9906 4.2485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5255 2.5599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 23 22 1 6 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 1 0 0 0 26 29 1 0 0 0 0 26 30 1 6 0 0 0 27 31 1 6 0 0 0 29 32 1 1 0 0 0 30 33 1 0 0 0 0 7 9 2 0 0 0 0 8 11 1 0 0 0 0 19 20 1 0 0 0 0 27 29 1 0 0 0 0 M END > C21H20O12 > 464.38 > 20229-56-5 > SPIRAEOSIDE $$$$ -- StrEd -- 59 64 0 0 1 0 0 0 0 0999 V2000 -1.7235 0.7474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8696 0.2838 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5779 0.2838 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7392 1.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0309 0.7474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8696 -0.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8696 1.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5779 -0.7264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4113 0.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5779 1.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9009 2.2369 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0309 1.7419 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9117 0.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0309 -0.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7235 -1.2214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4113 -1.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2652 0.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9166 3.2161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8857 2.0650 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4738 1.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2652 -0.7264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7080 -2.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0568 -2.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1614 2.9973 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1039 -1.2214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2812 2.7941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1093 3.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7135 1.9245 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1093 4.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1720 1.1068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6771 1.8775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9633 5.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6043 0.2368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1251 0.9972 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2187 2.6849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5831 0.1745 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0780 -0.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1039 0.9658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9998 -0.7264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4947 -1.4555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7235 -0.3048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5779 -1.7056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0309 2.7162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6569 -2.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6475 -3.5827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4813 -4.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8020 -4.0768 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4830 -5.0126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7738 -5.0404 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0425 -3.5814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6376 -5.5067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3544 -5.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0448 -5.5184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6278 -6.5017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3715 -6.4721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9566 6.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8096 6.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0968 6.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8298 4.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 11 18 1 1 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 19 24 1 0 0 0 0 21 25 1 1 0 0 0 24 26 1 1 0 0 0 24 27 1 0 0 0 0 28 26 1 1 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 31 35 1 6 0 0 0 33 36 1 0 0 0 0 33 37 1 1 0 0 0 34 38 1 1 0 0 0 36 39 1 6 0 0 0 37 40 1 0 0 0 0 8 15 1 0 0 0 0 11 12 1 0 0 0 0 17 21 1 0 0 0 0 19 20 1 1 0 0 0 34 36 1 0 0 0 0 1 41 1 6 0 0 0 8 42 1 6 0 0 0 12 43 1 1 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 1 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 1 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 45 44 1 1 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 46 48 1 0 0 0 0 47 49 1 0 0 0 0 47 50 1 6 0 0 0 48 51 1 0 0 0 0 48 52 1 1 0 0 0 49 53 1 1 0 0 0 51 54 1 6 0 0 0 52 55 1 0 0 0 0 49 51 1 0 0 0 0 15 44 1 6 0 0 0 5 13 1 0 0 0 0 32 56 2 0 0 0 0 5 14 1 6 0 0 0 56 57 1 0 0 0 0 6 15 1 0 0 0 0 56 58 1 0 0 0 0 24 59 1 0 0 0 0 M END > C42H72O14 > 801.03 > 22427-39-0 > GINSENOSIDE RG1 $$$$ -- StrEd -- 28 32 0 0 0 0 0 0 0 0999 V2000 -0.4690 0.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5337 0.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7563 1.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1929 -0.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7844 1.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2718 -0.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7760 1.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2605 2.1337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2014 0.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1845 -1.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7957 1.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2465 2.1591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2745 0.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2633 -1.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4999 1.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2718 2.8041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4521 2.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4437 -1.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5450 1.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2745 2.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4464 2.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5760 -1.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4491 1.5929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3082 2.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8352 -2.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4491 1.6971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3195 2.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0126 -2.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 22 28 1 0 0 0 0 9 15 2 0 0 0 0 13 19 2 0 0 0 0 18 22 1 0 0 0 0 23 24 1 0 0 0 0 26 27 1 0 0 0 0 M END > C22H24O6 > 384.43 > 61301-33-5 > WUWEIZISU C $$$$ -- StrEd -- 17 18 0 0 1 0 0 0 0 0999 V2000 0.0277 0.2648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0277 -0.7440 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8223 0.7415 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9835 0.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8223 -1.2471 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9835 -1.0618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6722 0.2648 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8223 1.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5397 -0.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3278 1.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6722 -0.7440 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8223 -2.2295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5485 0.7680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6722 2.2295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5485 -0.2408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5485 -1.2737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0132 -1.8058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 1 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 1 0 0 0 7 13 1 6 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 11 16 1 1 0 0 0 6 9 1 0 0 0 0 7 11 1 0 0 0 0 2 17 1 1 0 0 0 M END > C8H12N2O6 > 232.193 > 109944-15-2 > KIFUNENSINE $$$$ -- StrEd -- 25 28 0 0 1 0 0 0 0 0999 V2000 0.9534 -0.1298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1230 0.3759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8511 0.3516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9534 -1.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 -0.1298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1230 1.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8511 1.3631 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7733 0.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0907 -1.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 -1.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6049 0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9885 1.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8057 1.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8511 2.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3439 0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0907 -2.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6374 -1.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4784 -0.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1654 2.5772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4784 -1.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3439 -1.5495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9885 0.8898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0907 -0.6355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8511 -0.7410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 1 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 1 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 10 18 2 0 0 0 0 11 19 2 0 0 0 0 14 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 7 13 1 0 0 0 0 9 10 1 0 0 0 0 14 16 1 0 0 0 0 19 21 1 0 0 0 0 1 23 1 1 0 0 0 2 24 1 6 0 0 0 3 25 1 6 0 0 0 M END > C20H24O2 > 296.409 > 107868-30-4 > EXEMESTANE $$$$ -- StrEd -- 31 33 0 0 1 0 0 0 0 0999 V2000 -0.4620 0.9044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4912 -0.0958 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4943 1.1890 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3104 1.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3688 -0.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4503 -0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0577 0.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 2.1285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1908 0.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3983 -1.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2203 -0.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8152 2.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1866 2.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2787 -2.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9831 3.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3082 -3.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9699 3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4567 -3.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1886 -3.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4862 -4.5732 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5791 -3.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2178 -4.5224 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0748 4.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3673 5.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3666 -5.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0985 -4.9958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4184 -1.0919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4675 1.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0985 4.2075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6347 -5.0992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 1 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 6 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 23 27 1 6 0 0 0 6 7 1 0 0 0 0 9 11 1 0 0 0 0 23 26 1 0 0 0 0 2 28 1 6 0 0 0 1 29 1 1 0 0 0 20 30 1 0 0 0 0 21 31 1 1 0 0 0 M END > C27H44O3 > 416.64 > 32222-06-3 > CALCITRIOL $$$$ -- StrEd -- 21 23 0 0 0 0 0 0 0 0999 V2000 1.4750 -0.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9787 0.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 -0.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1606 -1.0917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9437 0.2794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4588 1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0649 0.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0834 -0.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3964 1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0397 0.4451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9672 -1.1470 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0909 2.1964 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5173 -0.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0224 -2.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5115 -0.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9714 -1.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0152 -1.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0574 0.3216 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4751 -2.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4563 -2.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0224 -1.4264 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 19 20 2 0 0 0 0 M END > C14H9Cl3N2OS > 359.66 > 68786-66-3 > TRICLABENDAZOLE $$$$ -- StrEd -- 28 30 0 0 1 0 0 0 0 0999 V2000 2.2628 -1.0005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3233 -1.3426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9208 -0.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0289 -1.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9812 -0.4027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1494 -2.3273 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3435 0.8457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8551 -2.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9685 -1.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0749 0.0198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9155 -2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7346 -1.9441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1420 -0.3164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6323 -0.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5983 -0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3734 -1.6532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3052 -1.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8569 0.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1488 -2.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2931 -0.9790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 1.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0398 -2.5772 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7470 -1.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5725 2.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7346 -2.0267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9989 2.9700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5688 2.2379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3270 -1.4295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 6 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 3 5 1 0 0 0 0 8 11 1 0 0 0 0 22 23 1 0 0 0 0 2 28 1 1 0 0 0 M END > C15H14N4O6S2 > 410.43 > 97519-39-6 > CEFTIBUTEN $$$$ -- StrEd -- 39 41 0 0 1 0 0 0 0 0999 V2000 -2.0691 2.0856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6269 2.8344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6269 1.3810 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6983 2.8344 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6983 1.3810 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3185 0.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2366 2.0856 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2366 3.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9820 0.3728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3133 2.0856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4052 3.9949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6107 -0.8065 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4423 -1.2759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8266 -1.2246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4630 -2.3426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7884 -2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6891 -2.8722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3347 -2.7548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2517 -3.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6654 -3.8895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4477 -0.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3951 1.3428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8745 2.0864 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4947 1.3428 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6493 0.1683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4440 2.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0786 2.1111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0973 0.5061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5584 2.8889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0543 3.7602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3227 -3.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7947 2.1353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7554 2.0908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 1.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0803 1.3344 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7626 0.5654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5243 0.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5171 2.0995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4052 0.5781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17 19 1 6 0 0 0 17 20 1 1 0 0 0 16 17 1 0 0 0 0 5 7 1 0 0 0 0 13 21 1 6 0 0 0 8 11 1 0 0 0 0 1 2 1 6 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 6 0 0 0 4 7 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 6 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 1 0 0 0 26 29 1 0 0 0 0 29 30 1 1 0 0 0 27 29 1 0 0 0 0 12 25 1 0 0 0 0 4 8 1 1 0 0 0 18 31 1 0 0 0 0 5 9 1 1 0 0 0 27 32 1 6 0 0 0 7 10 1 6 0 0 0 23 33 1 1 0 0 0 12 13 1 0 0 0 0 33 34 1 0 0 0 0 12 14 1 6 0 0 0 34 35 1 0 0 0 0 13 15 1 0 0 0 0 34 36 2 0 0 0 0 14 16 1 0 0 0 0 35 37 1 0 0 0 0 15 17 1 0 0 0 0 35 38 1 1 0 0 0 1 32 1 0 0 0 0 15 18 1 1 0 0 0 37 39 1 0 0 0 0 M END > C22H43N5O12 > 569.61 > 58152-03-7 > ISEPAMICIN $$$$ -- StrEd -- 35 39 0 0 1 0 0 0 0 0999 V2000 0.7087 0.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7087 1.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6725 -0.0631 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1639 -0.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6928 1.5161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1639 1.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 0.7493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6725 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0470 0.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0470 1.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1639 2.7522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2466 0.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5505 -1.5212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9148 -0.2499 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7361 1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7462 -0.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7776 0.2397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9148 -1.2587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7503 1.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7503 -0.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6505 -0.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7776 -1.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0470 -1.7685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2599 0.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2599 2.4648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6505 -1.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5182 0.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7776 -2.7522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2589 0.7593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2589 2.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5182 -1.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3911 -0.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3911 -1.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5182 -2.7522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2589 0.2397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 6 0 0 0 4 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 1 0 0 0 8 13 1 0 0 0 0 14 9 1 6 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 1 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 28 2 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 2 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 5 7 1 0 0 0 0 9 10 1 0 0 0 0 20 24 1 0 0 0 0 22 26 1 0 0 0 0 32 33 1 0 0 0 0 M END > C25H22O10 > 482.44 > 33889-69-9 > SILYCHRISTIN $$$$ -- StrEd -- 22 24 0 0 0 0 0 0 0 0999 V2000 0.8139 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4599 0.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5627 -0.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 0.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 -0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9566 1.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4817 0.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0969 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5719 -0.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6961 0.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6837 -0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4726 2.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9725 1.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7055 -2.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1553 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2021 -0.0050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5719 2.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7146 -2.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1336 0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1553 0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1061 -1.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1336 1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 14 18 2 0 0 0 0 19 16 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 11 16 1 0 0 0 0 13 17 2 0 0 0 0 15 18 1 0 0 0 0 M END > C21H27N > 293.452 > 57982-78-2 > BUDIPINE $$$$ -- StrEd -- 31 33 0 0 0 0 0 0 0 0999 V2000 3.1355 -0.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1355 -1.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2709 0.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0867 -0.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2709 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0867 -1.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4062 -0.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2709 1.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6569 -1.0004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4062 -1.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2709 -2.9977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4077 -2.7485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5228 0.0225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5228 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3417 -0.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3417 -1.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0671 -1.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 -2.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9315 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7923 -1.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7923 -0.4984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6569 -1.9972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9315 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9315 1.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0671 1.4988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0671 2.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 1.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 2.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3417 1.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3417 2.4993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 26 25 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 30 31 1 0 0 0 0 M END > C23H31NO7 > 433.5 > 115007-34-6 > MYCOPHENOLATE MOFETIL $$$$ -- StrEd -- 21 24 0 0 0 0 0 0 0 0999 V2000 0.8110 -0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3396 -1.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1608 0.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1788 -0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3579 -1.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9224 -2.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1195 1.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4042 1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6970 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6529 -1.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0445 -0.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5496 -2.1946 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6687 -2.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9668 0.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3449 2.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5960 2.3734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7153 0.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6920 -1.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5908 2.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1895 -0.2747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0445 -0.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 15 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 M END > C19H21NS > 295.448 > 15574-96-6 > PIZOTIFEN $$$$ -- StrEd -- 23 24 0 0 0 0 0 0 0 0999 V2000 1.7317 0.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7405 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8578 0.0234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5997 0.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8665 2.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6261 2.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8578 -0.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 0.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0191 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4648 1.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0102 -1.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7317 -1.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8841 2.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0278 0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 -2.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8929 -0.9941 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7228 -2.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6085 -1.0117 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7492 1.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8489 -2.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6172 1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6172 2.9970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4735 1.4956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 15 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 8 10 1 0 0 0 0 17 20 2 0 0 0 0 M END > C16H13Cl2NO4 > 354.19 > 89796-99-6 > ACECLOFENAC $$$$ -- StrEd -- 21 23 0 0 0 0 0 0 0 0999 V2000 -0.2271 0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4592 -0.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7451 0.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8494 0.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3674 -1.4180 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2909 -1.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4852 -0.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8688 0.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2758 -1.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2632 -1.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4507 -0.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5079 0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3027 1.6870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0259 -1.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2951 -0.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6726 0.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4633 0.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9981 -1.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1739 -1.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2033 -0.1766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2033 -0.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 11 7 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 17 21 2 0 0 0 0 7 10 1 0 0 0 0 9 12 2 0 0 0 0 18 21 1 0 0 0 0 M END > C17H14O3S > 298.362 > 74711-43-6 > ZALTOPROFEN $$$$ -- StrEd -- 19 20 0 0 0 0 0 0 0 0999 V2000 -2.2976 -0.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3441 -0.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0341 -0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7377 -1.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0986 0.5804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5916 -0.9885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9174 -0.5740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9161 0.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7197 -1.5307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1355 0.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4003 -0.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3492 1.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4175 -0.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3569 1.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8957 0.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9067 0.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9174 0.6697 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8938 1.6645 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9481 -0.3604 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 7 9 1 0 0 0 0 14 15 1 0 0 0 0 M END > C12H9F3N2O2 > 270.211 > 75706-12-6 > LEFLUNOMIDE $$$$ -- StrEd -- 30 32 0 0 0 0 0 0 0 0999 V2000 0.4570 0.5430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5566 0.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0077 1.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4570 -0.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4245 0.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5566 1.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4570 2.2065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 1.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3252 -0.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2928 0.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8319 1.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1895 -0.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3252 -1.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2928 1.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1570 0.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6963 1.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0768 -0.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1895 -2.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1570 2.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0176 0.8490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1570 -0.6197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5453 1.8816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0768 -1.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5204 3.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9871 1.8396 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9181 -2.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4650 3.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7824 2.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7824 -1.8474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9181 -3.3425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 2 0 0 0 0 6 7 1 0 0 0 0 18 23 1 0 0 0 0 27 28 2 0 0 0 0 M END > C23H24N2O4S > 424.52 > 133040-01-4 > EPROSARTAN $$$$ -- StrEd -- 27 29 0 0 0 0 0 0 0 0999 V2000 0.6111 -0.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4749 -0.5677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6111 0.9374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2528 -0.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4749 -1.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3577 -0.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4749 1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2528 1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1468 -0.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9203 -2.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9541 -2.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3577 0.9374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4749 2.4275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1468 0.9374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2528 2.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0183 -0.6016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2177 1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9805 1.4393 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8633 -0.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0183 -1.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0816 0.9374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2177 2.4199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7309 -0.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8633 -2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7309 -1.5825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6173 -0.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6173 0.3226 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 2 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 16 9 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 7 12 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 24 25 1 0 0 0 0 M END > C19H23ClFN3O3 > 395.86 > 119914-60-2 > GREPAFLOXACIN HYDROCHLORIDE $$$$ -- StrEd -- 25 27 0 0 0 0 0 0 0 0999 V2000 -3.9593 -2.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9593 -1.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0879 -2.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8172 -2.8149 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0879 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8172 -0.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2122 -2.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6884 -2.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2122 -1.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6884 -1.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3497 -0.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1625 -0.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3409 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4695 -0.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4289 0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4289 1.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3001 -0.2101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3001 1.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1715 0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1715 1.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0474 1.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9188 1.3158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0474 2.8149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8172 1.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6884 1.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 3 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 19 20 2 0 0 0 0 M END > C21H21NO2S > 351.47 > 118292-40-3 > TAZAROTENE $$$$ -- StrEd -- 86 86 0 0 1 0 0 0 0 0999 V2000 -6.0858 3.0230 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8326 2.5741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3150 2.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0858 4.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8142 -0.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6034 3.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5682 3.0230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3150 1.7119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3329 4.7775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8507 4.7775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4120 -3.0596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5671 -1.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7971 2.5741 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3329 5.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5682 4.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6653 -2.6468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4120 -3.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0384 3.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7971 1.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5682 6.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8578 -3.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6653 -1.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1829 -4.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6653 -4.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2676 2.5920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0384 3.9218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5682 1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0384 1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7971 5.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1293 -2.6468 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8578 -3.9581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5206 3.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2676 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0384 6.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3584 -3.0596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1293 -1.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7679 2.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6119 -2.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3584 -3.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3584 -0.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0032 3.0414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7679 1.7119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 -3.0596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6119 -1.7848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6119 -1.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3584 0.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7619 2.5920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0032 3.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0941 -2.6468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 -4.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5146 3.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7619 1.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6708 -3.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0941 -1.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0941 -5.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2613 2.6105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5146 3.9218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5146 0.9652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4235 -2.5920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6708 -3.9218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6708 -4.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0941 -6.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0322 3.0414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2795 1.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5146 0.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1884 -3.0596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4235 -1.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7974 2.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0322 4.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9414 -2.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5498 3.0414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7974 1.7119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2795 4.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7974 4.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7001 -3.0596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9414 -1.7301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2966 2.6105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5498 3.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4709 -2.5920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7001 -3.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2966 -0.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0858 3.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0858 -0.9289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8326 2.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6034 3.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8326 1.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 1 0 0 0 11 16 1 0 0 0 0 11 17 1 1 0 0 0 13 18 1 0 0 0 0 13 19 1 6 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 18 26 2 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 20 29 2 0 0 0 0 21 30 1 0 0 0 0 21 31 2 0 0 0 0 25 32 1 0 0 0 0 25 33 1 0 0 0 0 29 34 1 0 0 0 0 30 35 1 0 0 0 0 30 36 1 6 0 0 0 32 37 1 0 0 0 0 35 38 1 0 0 0 0 35 39 1 0 0 0 0 40 36 1 0 0 0 0 37 41 1 0 0 0 0 37 42 2 0 0 0 0 38 43 1 0 0 0 0 38 44 2 0 0 0 0 40 45 1 0 0 0 0 40 46 1 0 0 0 0 41 47 1 0 0 0 0 41 48 1 0 0 0 0 43 49 1 0 0 0 0 43 50 1 1 0 0 0 47 51 1 0 0 0 0 47 52 1 6 0 0 0 49 53 1 0 0 0 0 49 54 1 0 0 0 0 55 50 1 0 0 0 0 51 56 1 0 0 0 0 51 57 2 0 0 0 0 58 52 1 0 0 0 0 53 59 1 0 0 0 0 53 60 2 0 0 0 0 55 61 1 0 0 0 0 55 62 1 0 0 0 0 56 63 1 0 0 0 0 58 64 1 0 0 0 0 58 65 1 0 0 0 0 59 66 1 0 0 0 0 59 67 1 1 0 0 0 63 68 1 0 0 0 0 63 69 1 1 0 0 0 66 70 1 0 0 0 0 68 71 1 0 0 0 0 68 72 2 0 0 0 0 69 73 1 0 0 0 0 69 74 1 0 0 0 0 70 75 1 0 0 0 0 70 76 2 0 0 0 0 71 77 1 0 0 0 0 71 78 1 0 0 0 0 75 79 1 0 0 0 0 75 80 1 1 0 0 0 77 81 1 0 0 0 0 77 82 1 1 0 0 0 81 83 2 0 0 0 0 84 82 1 0 0 0 0 84 85 1 0 0 0 0 84 86 1 0 0 0 0 79 81 1 0 0 0 0 M END > C63H111N11O12 > 1214.64 > 63775-96-2 > CYCLOSPORIN D $$$$ -- StrEd -- 41 46 0 0 0 0 0 0 0 0999 V2000 3.0585 -1.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1872 -1.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9343 -1.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0585 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3114 -1.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1872 -2.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9343 -2.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9022 0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3114 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4402 -1.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0355 -3.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3114 -3.2396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6768 -1.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.2396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9022 1.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4126 0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1872 0.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4632 -1.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0355 1.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7506 1.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4632 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1964 1.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3114 -1.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0355 2.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7506 2.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1781 -1.2313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3114 -2.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9022 3.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0541 -1.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1781 -3.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9022 4.2163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0541 -2.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9022 -1.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1781 -4.2163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9022 -3.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7736 -1.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7736 -2.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9022 -4.2163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6768 -1.2725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 2 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 2 0 0 0 0 26 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 32 36 2 0 0 0 0 34 37 1 0 0 0 0 35 38 2 0 0 0 0 37 39 2 0 0 0 0 37 40 1 0 0 0 0 38 41 1 0 0 0 0 8 12 2 0 0 0 0 9 14 2 0 0 0 0 20 23 1 0 0 0 0 27 30 2 0 0 0 0 32 34 1 0 0 0 0 38 39 1 0 0 0 0 M END > C31H20O10 > 552.49 > 521-32-4 > BILOBETIN $$$$ -- StrEd -- 14 14 0 0 1 0 0 0 0 0999 V2000 1.7319 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5980 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4640 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5980 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4640 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5980 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4640 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 1 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 3 0 0 0 0 7 10 1 0 0 0 0 M END > C13H17N > 187.285 > 14611-51-9 > SELEGILINE $$$$ -- StrEd -- 44 45 0 0 1 0 0 0 0 0999 V2000 -6.3994 -3.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3032 -2.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3994 -4.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5460 -2.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1565 -3.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7227 -1.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7391 -1.8693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3032 -4.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5460 -4.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5460 -1.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1565 -4.2335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2888 -5.7957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6927 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0098 -4.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8250 -1.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7145 -0.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9573 -1.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9717 -0.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1328 0.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2654 -0.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1475 1.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4265 0.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4412 -0.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2945 0.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1622 -0.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0373 0.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1622 -1.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0373 1.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8906 1.8693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7436 1.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5969 1.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 0.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5969 2.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4358 3.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 2.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4358 4.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1565 3.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8840 1.8693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8964 1.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2891 4.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5969 4.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1709 4.3352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2891 5.7957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0098 4.8196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 8 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 1 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 36 41 1 0 0 0 0 37 42 1 0 0 0 0 40 43 2 0 0 0 0 42 44 1 1 0 0 0 8 11 1 0 0 0 0 40 42 1 0 0 0 0 M END > C40H52O4 > 596.85 > 472-61-7 > ASTAXANTHIN $$$$ -- StrEd -- 10 10 0 0 1 0 0 0 0 0999 V2000 -0.7209 0.2323 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4032 -0.7450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0927 0.7980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6573 0.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5934 -0.7450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9761 -1.5563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9087 0.2323 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8330 1.5563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1663 -1.5563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8330 0.5789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 1 0 0 0 7 10 1 6 0 0 0 5 7 1 0 0 0 0 M END > C5H10O5 > 150.131 > D(+)-ARABINOSE $$$$ -- StrEd -- 68 70 0 0 1 0 0 0 0 0999 V2000 -0.1883 -2.2997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1931 -2.6346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6430 -2.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2422 -1.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4324 -3.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7435 -1.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4925 -2.3537 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6430 -3.8728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1931 -1.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3713 -3.9506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7386 -4.2974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3774 -2.7962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4743 -1.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1249 -3.2926 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1788 -2.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4994 -0.8644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0641 -3.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9097 -2.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0521 -2.7962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1671 -1.3248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4994 0.0865 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8177 -2.9697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2673 -4.5666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6873 -1.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9135 -2.2877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0820 -3.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4275 0.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7686 -3.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4838 -0.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8593 -1.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2328 -4.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4575 1.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5160 -2.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2374 0.0208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7267 -0.7867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9743 -0.8107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3774 -3.7770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2448 -5.2901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4158 2.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4731 -2.9577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3187 -1.6837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6190 0.1643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5460 -1.2174 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2650 1.5339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4158 3.0114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7519 0.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4731 -0.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5761 -2.2877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0784 2.0722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7338 1.5758 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8787 0.0566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0426 3.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9815 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8368 2.0843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6073 2.0963 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9276 3.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9516 0.5712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6190 3.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5104 1.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8979 4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8128 3.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4923 3.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7589 5.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6323 3.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6561 4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4874 5.1942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3726 4.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1620 5.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 6 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 7 12 1 6 0 0 0 7 13 1 0 0 0 0 14 10 1 6 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 1 0 0 0 19 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 30 35 1 0 0 0 0 30 36 2 0 0 0 0 31 37 1 0 0 0 0 31 38 2 0 0 0 0 32 39 1 0 0 0 0 33 40 1 0 0 0 0 33 41 2 0 0 0 0 35 42 1 1 0 0 0 35 43 1 0 0 0 0 39 44 1 0 0 0 0 39 45 2 0 0 0 0 42 46 1 0 0 0 0 43 47 1 0 0 0 0 43 48 1 1 0 0 0 49 44 1 6 0 0 0 46 50 1 0 0 0 0 46 51 2 0 0 0 0 49 52 1 0 0 0 0 49 53 1 0 0 0 0 50 54 1 1 0 0 0 50 55 1 0 0 0 0 52 56 1 0 0 0 0 53 57 2 0 0 0 0 55 58 1 0 0 0 0 55 59 1 6 0 0 0 56 60 2 0 0 0 0 56 61 1 0 0 0 0 58 62 1 0 0 0 0 60 63 1 0 0 0 0 61 64 2 0 0 0 0 63 65 2 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 6 9 1 0 0 0 0 53 54 1 0 0 0 0 64 65 1 0 0 0 0 M END > C43H67N11O12S2 > 994.2 > 90779-69-4 > ATOSIBAN $$$$ -- StrEd -- 15 16 0 0 0 0 0 0 0 0999 V2000 -0.2917 -0.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2917 0.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6578 -0.8065 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1608 -1.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6578 0.8067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1608 1.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2561 -0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0210 -0.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0210 0.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2531 -0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8842 -1.0060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7533 0.8602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7533 -0.8691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7502 -0.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7502 0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 5 7 2 0 0 0 0 8 9 1 0 0 0 0 M END > C10H9NO3S > 223.252 > 2-CARBOMETHOXY-6-METHOXYBENZOTHIAZOLE $$$$ -- StrEd -- 50 53 0 0 1 0 0 0 0 0999 V2000 0.9153 0.2379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9004 1.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7858 -0.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0073 -0.2379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7114 2.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6194 0.2379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8409 0.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5450 1.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7114 3.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4676 -0.2754 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6194 1.1459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6965 -0.2379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8409 1.2203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3783 2.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5450 3.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4676 -1.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3607 0.2379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5822 0.2379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6965 -1.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3783 3.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3009 -2.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2089 -0.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4158 -0.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9004 -1.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5078 -1.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3009 -3.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0601 -1.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0794 0.2379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2089 -1.1831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3009 0.2379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4158 -1.2054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0601 -3.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8934 -2.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9127 -0.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1568 -0.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3009 1.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8934 -3.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7686 0.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0422 0.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0961 1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5799 -0.2754 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8758 -0.3123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3921 1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0414 1.2203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3760 0.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6572 0.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3593 1.2203 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.5055 -0.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5055 -1.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3760 0.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 6 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 1 0 0 0 10 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 6 0 0 0 14 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 21 26 1 0 0 0 0 21 27 2 0 0 0 0 22 28 1 0 0 0 0 22 29 2 0 0 0 0 30 23 1 0 0 0 0 23 31 2 0 0 0 0 26 32 2 0 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 30 35 1 0 0 0 0 30 36 1 0 0 0 0 32 37 1 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 38 40 2 0 0 0 0 38 41 1 0 0 0 0 39 42 1 0 0 0 0 39 43 2 0 0 0 0 40 44 1 0 0 0 0 41 45 1 0 0 0 0 42 46 2 0 0 0 0 43 47 1 0 0 0 0 48 46 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 15 20 1 0 0 0 0 33 37 2 0 0 0 0 44 45 2 0 0 0 0 46 47 1 0 0 0 0 M END > C37H48N6O5S2 > 720.96 > 155213-67-5 > RITONAVIR $$$$ -- StrEd -- 42 47 0 0 1 0 0 0 0 0999 V2000 0.5012 -0.6604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4062 -1.0045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1268 -1.4145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6837 -0.3255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7819 0.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3929 -1.9908 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2837 -0.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7576 0.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5862 -2.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1079 -1.3385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6061 -0.5710 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1284 1.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7277 0.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2150 -2.5036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1042 -1.0846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4197 -0.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2113 1.7401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0670 -2.0563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1681 -3.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0141 -0.1371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2827 -0.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7121 0.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1507 2.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9292 -2.5933 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9853 -4.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2285 -0.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6802 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9316 3.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3120 3.3394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8798 -3.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7934 -2.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9712 -1.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4534 0.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7484 2.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9186 4.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7214 -4.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6709 -2.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6288 -3.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4534 -4.1717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4167 -2.8178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2732 -1.5609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0339 -2.7393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 1 0 0 0 3 9 1 0 0 0 0 3 10 1 6 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 11 16 1 6 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 1 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 28 23 1 0 0 0 0 23 29 2 0 0 0 0 24 30 1 0 0 0 0 24 31 1 0 0 0 0 24 32 1 1 0 0 0 26 33 1 0 0 0 0 28 34 1 0 0 0 0 28 35 1 0 0 0 0 30 36 2 0 0 0 0 31 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 15 18 1 0 0 0 0 25 30 1 0 0 0 0 27 33 1 0 0 0 0 37 38 1 0 0 0 0 6 40 1 6 0 0 0 14 41 1 1 0 0 0 18 42 1 6 0 0 0 M END > C32H44O7 > 540.7 > 126544-47-6 > CICLESONIDE $$$$ -- StrEd -- 33 35 0 0 1 0 0 0 0 0999 V2000 -1.2800 -0.4065 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1378 0.0786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4221 0.0786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2800 -1.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9956 -0.4065 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1378 1.0577 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1378 -0.9275 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4221 1.0577 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5254 -0.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 -1.8752 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9956 -1.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8534 0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9956 0.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2800 1.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0539 1.6775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5254 1.3407 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4221 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0599 0.5861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1378 -2.9081 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8534 -1.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7157 -0.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5254 2.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 1.8886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3308 0.5996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7157 -1.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5601 0.0651 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4012 2.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 2.9081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5601 -1.8572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2590 2.4185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 0.3930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2664 0.6444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4221 -0.9275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 6 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 1 0 0 0 6 14 1 0 0 0 0 6 15 1 1 0 0 0 8 16 1 0 0 0 0 8 17 1 1 0 0 0 9 18 1 0 0 0 0 10 19 1 6 0 0 0 11 20 2 0 0 0 0 12 21 2 0 0 0 0 16 22 1 1 0 0 0 16 23 1 6 0 0 0 18 24 1 6 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 22 28 2 0 0 0 0 25 29 2 0 0 0 0 27 30 1 0 0 0 0 8 14 1 0 0 0 0 10 11 1 0 0 0 0 16 18 1 0 0 0 0 21 25 1 0 0 0 0 1 32 1 1 0 0 0 3 33 1 6 0 0 0 M END > C22H29ClF2O6 > 462.92 > 50629-82-8 > HALOMETASONE MONOHYDRATE $$$$ -- StrEd -- 68 73 0 0 1 0 0 0 0 0999 V2000 -2.4268 1.7592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7587 0.9649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0838 1.2913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7275 2.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4110 2.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9915 1.2913 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8781 1.6959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8546 2.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1578 3.0051 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0026 1.3067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9174 0.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5140 1.1493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8781 2.5214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1415 3.8781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8909 0.9337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1818 2.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5140 0.4444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7027 1.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0611 3.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3062 1.7904 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7177 2.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6783 0.0766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1398 -0.3075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8849 1.1018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4991 -0.8224 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6634 0.1660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8297 -1.1958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7788 1.4435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0739 0.0449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9884 -1.5590 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3477 -1.2592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4255 0.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 2.3952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1150 0.0924 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9931 2.8212 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4884 -0.7331 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4400 2.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3613 3.6467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4884 -1.7429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3348 -0.3704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1761 1.9641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2394 3.3627 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2719 -2.2266 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1291 -0.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4400 0.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6286 2.6317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8652 1.0282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1291 -1.8374 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7557 -3.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2886 -3.0838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0016 -2.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7822 2.1168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9952 -0.8858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5577 -1.5273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8413 -2.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9369 -3.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9485 -4.3273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0203 -2.4301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0203 1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3570 -2.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9506 -0.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7612 -2.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0928 -1.1865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9757 2.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4336 2.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8736 3.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0467 4.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2288 -2.4105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9 14 1 1 0 0 0 10 15 1 1 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 6 0 0 0 13 19 1 6 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 1 0 0 0 20 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 6 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 1 0 0 0 25 30 1 0 0 0 0 25 31 1 1 0 0 0 28 32 1 0 0 0 0 28 33 1 1 0 0 0 29 34 1 0 0 0 0 35 33 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 1 0 0 0 36 39 1 0 0 0 0 36 40 1 0 0 0 0 37 41 1 0 0 0 0 38 42 1 0 0 0 0 39 43 1 0 0 0 0 40 44 1 0 0 0 0 40 45 1 1 0 0 0 41 46 1 0 0 0 0 41 47 1 1 0 0 0 43 48 1 0 0 0 0 43 49 1 6 0 0 0 43 50 1 1 0 0 0 48 51 1 1 0 0 0 6 8 1 0 0 0 0 9 13 1 0 0 0 0 20 21 1 0 0 0 0 27 30 1 0 0 0 0 32 34 1 0 0 0 0 42 46 1 0 0 0 0 44 48 1 0 0 0 0 7 52 1 1 0 0 0 34 53 1 1 0 0 0 36 54 1 1 0 0 0 27 55 1 1 0 0 0 55 56 1 0 0 0 0 1 2 1 1 0 0 0 56 57 1 0 0 0 0 1 3 1 0 0 0 0 56 58 2 0 0 0 0 1 4 1 0 0 0 0 47 59 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 31 60 1 0 0 0 0 3 7 1 0 0 0 0 26 61 1 0 0 0 0 4 8 1 0 0 0 0 30 62 1 6 0 0 0 5 9 1 0 0 0 0 27 63 1 0 0 0 0 6 10 1 0 0 0 0 20 64 1 6 0 0 0 46 65 1 6 0 0 0 6 11 1 6 0 0 0 65 66 1 0 0 0 0 7 12 1 0 0 0 0 42 67 1 1 0 0 0 7 13 1 0 0 0 0 M END > C47H83NO17 > 934.17 > 61991-54-6 > MADURAMICIN AMMONIUM $$$$ -- StrEd -- 19 21 0 0 0 0 0 0 0 0999 V2000 -0.8883 -0.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0168 -0.7944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1265 0.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6273 -1.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8979 -0.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0168 -1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5248 1.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1014 0.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5877 -0.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1025 0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6706 -1.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9099 -2.2435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7968 -2.2772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4694 1.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9773 2.2772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8261 0.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0798 0.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6214 -0.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8261 0.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 7 15 2 0 0 0 0 8 16 2 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 17 19 2 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 18 19 1 0 0 0 0 M END > C15H12N2O2 > 252.273 > 28721-07-5 > OXCARBAZEPINE $$$$ -- StrEd -- 36 40 0 0 1 0 0 0 0 0999 V2000 2.0626 -0.2905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8952 -0.6507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4783 -1.1843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9321 0.2221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8374 0.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9057 -1.6552 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0190 -0.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7047 0.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9034 -1.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5175 -1.0732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6871 -0.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2013 1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0649 1.0256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0433 -2.1988 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8643 -0.7130 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3001 0.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1748 2.0028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8538 -1.7208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0433 -3.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7439 -0.2454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0471 3.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7129 -2.2614 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7774 -3.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8635 3.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0783 3.6043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7129 -3.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6376 -1.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7543 -1.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5682 -3.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4619 -2.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4862 -3.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3001 -3.8546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0809 -1.9635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3180 -2.6112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 -1.1944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8087 -2.4378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 1 0 0 0 3 9 1 0 0 0 0 3 10 1 6 0 0 0 4 11 2 0 0 0 0 5 12 1 0 0 0 0 5 13 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 1 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 1 0 0 0 26 29 2 0 0 0 0 27 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 15 18 1 0 0 0 0 23 26 1 0 0 0 0 30 31 1 0 0 0 0 3 33 1 1 0 0 0 6 34 1 6 0 0 0 14 35 1 1 0 0 0 18 36 1 6 0 0 0 M END > C25H31NO6 > 441.52 > 14484-47-0 > DEFLAZACORT $$$$ -- StrEd -- 24 25 0 0 0 0 0 0 0 0999 V2000 0.8567 1.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0160 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7553 0.9769 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8567 2.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0160 -0.0464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8567 1.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6453 0.4783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2685 1.8321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2741 0.0898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0160 2.9628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8248 -0.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8567 2.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6453 -0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7118 -0.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8248 -1.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7553 -0.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4890 -1.0234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5410 -0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7438 -1.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7264 -1.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5410 -1.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4890 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6945 -2.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7642 -1.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 20 16 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 10 12 1 0 0 0 0 19 21 2 0 0 0 0 M END > C16H20N4O3S > 348.43 > 56211-40-6 > TORASEMIDE $$$$ -- StrEd -- 48 52 0 0 1 0 0 0 0 0999 V2000 -1.2050 2.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2050 1.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0247 3.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3753 3.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3901 1.2617 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0247 1.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8443 2.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0247 4.1111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4741 2.6790 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4741 1.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3753 -1.3901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8443 1.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0247 0.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6641 3.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3582 3.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3875 2.1457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2643 -1.8641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6641 1.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4988 2.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6641 4.1111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2075 2.7185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3582 4.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2643 -2.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1480 -1.3605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4988 1.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6641 0.3185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3135 3.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9975 3.1727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1480 -3.4642 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0617 -1.8939 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3135 1.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1481 2.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8272 2.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0617 -2.9310 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1480 -4.5011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9802 -1.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1481 1.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3135 0.1258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5678 3.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8272 1.7801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9802 -3.4642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4988 -0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3975 2.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5678 4.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1481 3.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3581 4.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1481 4.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0248 0.5112 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 6 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 6 0 0 0 17 11 1 1 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 18 26 2 0 0 0 0 19 27 1 0 0 0 0 21 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 27 32 2 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 29 35 1 6 0 0 0 30 36 1 6 0 0 0 31 37 2 0 0 0 0 31 38 1 0 0 0 0 33 39 1 0 0 0 0 33 40 2 0 0 0 0 34 41 1 6 0 0 0 38 42 1 0 0 0 0 39 43 2 0 0 0 0 39 44 1 0 0 0 0 43 45 1 0 0 0 0 44 46 2 0 0 0 0 45 47 2 0 0 0 0 7 12 2 0 0 0 0 9 10 1 0 0 0 0 19 25 2 0 0 0 0 30 34 1 0 0 0 0 32 37 1 0 0 0 0 46 47 1 0 0 0 0 M END > C34H36ClN3O10 > 682.13 > 36508-71-1 > ZORUBICIN HCL $$$$ -- StrEd -- 32 35 0 0 1 0 0 0 0 0999 V2000 2.3580 -1.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9381 -0.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8054 -2.6336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3517 -1.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5155 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9442 -0.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 -2.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8279 -2.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 -3.6111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9543 -0.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5379 0.1199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1242 0.8611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3666 -1.8672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2091 -3.6397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 -3.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0019 -0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9543 0.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0019 0.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8719 -0.8862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8719 1.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7456 -0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7456 0.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5941 -0.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5941 1.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4679 -0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4679 0.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5941 2.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3666 1.1261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7456 2.6336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7456 3.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8719 2.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1656 2.3973 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 6 0 0 0 3 9 1 1 0 0 0 4 10 2 0 0 0 0 11 5 1 0 0 0 0 5 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 29 27 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 7 13 1 0 0 0 0 10 11 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 25 26 1 0 0 0 0 M END > C23H24ClN3O5 > 457.91 > 119413-54-6 > TOPOTECAN HCL $$$$ -- StrEd -- 22 25 0 0 0 0 0 0 0 0999 V2000 0.4675 -0.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4620 -0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3783 -0.8419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4675 0.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6586 -1.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1977 -0.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5802 -1.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1299 -0.1779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3385 1.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4010 1.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0558 -2.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5987 -2.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 -0.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9056 -2.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5310 -2.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0807 -0.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3385 2.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4010 2.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3318 -1.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2825 -1.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4675 2.6212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2825 -1.7874 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 12 19 2 0 0 0 0 15 20 2 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 11 14 1 0 0 0 0 13 19 1 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 M END > C19H19ClN2 > 310.826 > 100643-71-8 > DESLORATADINE $$$$ -- StrEd -- 37 39 0 0 1 0 0 0 0 0999 V2000 -3.0373 -0.9990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1599 -1.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0269 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9202 -1.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2874 -0.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1599 -2.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1599 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9362 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9202 -2.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7872 -0.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4098 -1.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2874 -0.0264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0373 -3.0399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3033 -3.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1599 1.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9362 1.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7872 -3.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6597 -1.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7872 -0.0264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4995 -1.0150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0269 2.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2874 2.0407 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.5267 -0.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3033 -1.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7903 -0.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2240 3.0399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3675 1.6073 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0539 -0.9886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7633 -0.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8683 -1.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7510 -0.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7510 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5918 -1.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5918 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4376 -0.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4376 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5267 -0.9728 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 6 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 2 0 0 0 0 20 11 1 1 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 9 13 1 0 0 0 0 16 21 1 0 0 0 0 28 29 1 0 0 0 0 35 36 2 0 0 0 0 M END > C27H30ClN3O6 > 528 > 104757-53-1 > BARNIDIPINE HYDROCHLORIDE $$$$ -- StrEd -- 23 25 0 0 0 0 0 0 0 0999 V2000 2.7822 -0.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2740 0.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7761 -0.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3122 -1.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7366 0.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2650 0.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2617 0.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2994 -1.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7496 0.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8024 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2401 0.0286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2821 0.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2617 0.8557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1945 1.7399 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7761 -0.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7915 1.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7443 -0.0172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2348 -0.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2397 -0.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7038 -1.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7099 -1.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2650 -0.8633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8024 -0.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 13 12 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 20 21 2 0 0 0 0 M END > C18H20N2O2S > 328.44 > 88678-31-3 > LIRANAFTATE $$$$ -- StrEd -- 16 16 0 0 0 0 0 0 0 0999 V2000 -1.3101 0.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3101 1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1698 0.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4357 0.0235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1698 2.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4357 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0531 0.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4181 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0442 1.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4357 3.0089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 1.4985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2836 0.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3013 -0.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1698 -1.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1963 -2.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0531 -3.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 7 9 2 0 0 0 0 M END > C13H19NO2 > 221.299 > 53370-90-4 > EXALAMIDE $$$$ -- StrEd -- 16 17 0 0 1 0 0 0 0 0999 V2000 0.1496 -0.8101 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1496 0.1838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6793 -1.4178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9535 -1.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0158 0.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 -2.3651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6512 -2.3464 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0002 1.6826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8820 0.1776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 1.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9192 -3.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1620 2.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5673 2.1937 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8820 -2.9290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1745 3.1876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 1 6 0 0 0 9 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 7 8 1 0 0 0 0 11 13 1 0 0 0 0 M END > C8H10FN3O3S > 247.25 > 143491-57-0 > EMTRICITABINE $$$$ -- StrEd -- 49 55 0 0 0 0 0 0 0 0999 V2000 -6.2364 2.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7803 2.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5820 1.8665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1866 3.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6164 3.5677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7859 2.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4015 1.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5903 2.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3037 4.0910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6041 3.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3987 1.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1647 3.0717 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.0008 0.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7637 1.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2404 4.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6220 4.7934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0131 0.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9580 2.2383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1164 5.5166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0971 5.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6124 -0.3650 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0970 1.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 2.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0970 0.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3683 1.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3683 0.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4925 0.2479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4925 -0.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3464 0.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3464 -1.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2074 0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2074 -0.7509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0752 -1.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0752 -2.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9359 -0.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9359 -2.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7969 -1.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7969 -2.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6650 -2.7343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7612 -3.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5534 -2.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7253 -3.9188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0244 -4.3666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2074 -3.0991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1247 -4.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0958 -5.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6084 -5.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6124 -4.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 9 4 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 11 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 28 27 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 35 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 40 39 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 2 0 0 0 0 42 45 2 0 0 0 0 46 43 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 47 49 1 0 0 0 0 8 10 1 0 0 0 0 13 17 1 0 0 0 0 19 20 1 0 0 0 0 26 27 2 0 0 0 0 32 33 1 0 0 0 0 38 39 2 0 0 0 0 43 45 1 0 0 0 0 M END > C35H38Cl2N8O4 > 705.64 > 84625-61-6 > ITRACONAZOLE $$$$ -- StrEd -- 22 23 0 0 0 0 0 0 0 0999 V2000 0.6847 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6847 -0.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1723 0.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5321 0.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1723 -1.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0072 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3796 1.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9844 0.0712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9756 1.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0072 -0.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1629 -2.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9590 0.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 1.8546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8933 -2.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2507 -2.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1629 -3.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2499 1.5669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9622 -2.1331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6681 2.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2018 1.9148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2247 3.2366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2018 2.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 4 1 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 11 5 1 0 0 0 0 6 12 1 0 0 0 0 7 13 3 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 17 12 1 0 0 0 0 14 18 3 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 6 10 1 0 0 0 0 21 22 1 0 0 0 0 M END > C17H19N5 > 293.372 > 120511-73-1 > ANASTROZOLE $$$$ -- StrEd -- 31 34 0 0 0 0 0 0 0 0999 V2000 -1.5007 -0.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5179 -0.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0046 0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0046 -1.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0389 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0139 -1.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0124 0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5007 0.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5007 -2.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0124 -1.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0311 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5428 0.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2395 -1.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4835 0.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0046 1.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0046 -3.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4835 -2.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5271 0.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0389 1.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0124 1.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0124 -3.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0311 1.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4835 2.6596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4835 -4.2520 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.5007 2.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9967 3.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9889 3.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6392 4.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4808 2.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5271 3.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4479 2.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 2 0 0 0 0 12 19 1 0 0 0 0 14 20 2 0 0 0 0 16 21 2 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 27 26 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 19 22 2 0 0 0 0 30 31 1 0 0 0 0 M END > C28H30INO > 523.46 > 116057-75-1 > IDOXIFENE $$$$ -- StrEd -- 25 28 0 0 1 0 0 0 0 0999 V2000 0.9552 0.5732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9552 -0.3739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9611 0.9945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1518 1.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9716 1.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1518 -0.8670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8337 -0.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5783 0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 1.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9742 2.2780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6777 0.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1813 2.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6907 -0.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1518 -1.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0512 2.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5236 -0.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6907 -2.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5236 -1.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3564 -0.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3564 -2.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1924 -0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1924 -1.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0512 -2.2780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3373 -1.3048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1388 0.1454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 6 0 0 0 3 10 1 1 0 0 0 4 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 9 15 3 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 7 8 1 0 0 0 0 11 13 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 2 24 1 6 0 0 0 6 25 1 1 0 0 0 M END > C21H24O2 > 308.42 > 16320-04-0 > GESTRINONE $$$$ -- StrEd -- 45 47 0 0 1 0 0 0 0 0999 V2000 0.9573 0.4232 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0538 0.9477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9573 -0.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0348 1.9270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7803 0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.9460 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7724 -1.1435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0789 -1.1435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9383 2.4579 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6079 0.9477 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6759 2.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 -0.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9383 3.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4799 0.4550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6079 1.9588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6759 3.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4591 -1.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -0.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 0.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8165 3.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3706 0.9477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4799 -0.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2613 0.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6520 -1.0234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1775 0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2613 -0.5435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6520 -2.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0875 0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1775 1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8372 -2.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4989 -2.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9720 0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0875 -0.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0875 2.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8372 -3.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4989 -3.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9720 1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8630 0.4676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6520 -3.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7762 0.5751 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8537 0.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2754 -0.2399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2754 1.4153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8630 0.5751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 1 0 0 0 8 13 1 0 0 0 0 10 14 1 1 0 0 0 11 15 1 0 0 0 0 11 16 1 6 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 6 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 2 0 0 0 0 28 31 1 0 0 0 0 28 32 2 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 30 35 1 0 0 0 0 31 36 2 0 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 33 39 1 0 0 0 0 36 40 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 2 0 0 0 0 41 45 2 0 0 0 0 7 10 1 0 0 0 0 17 21 1 0 0 0 0 35 38 2 0 0 0 0 37 40 2 0 0 0 0 M END > C33H49N3O7S2 > 663.9 > 159989-64-7 > NELFINAVIR MESYLATE $$$$ -- StrEd -- 20 22 0 0 0 0 0 0 0 0999 V2000 -0.0083 0.4934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0866 0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5600 -0.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2550 1.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6742 -0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3499 1.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2827 -1.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5301 -0.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5461 2.0234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1836 1.8294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4192 -1.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6443 -0.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5600 -1.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9951 -1.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2285 -0.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1316 -2.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3567 -0.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9653 -1.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1018 -1.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3567 0.3076 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 14 18 2 0 0 0 0 16 19 2 0 0 0 0 6 9 1 0 0 0 0 11 13 1 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 M END > C16H16ClN3 > 285.776 > 108929-04-0 > EPINASTINE HYDROCHLORIDE $$$$ -- StrEd -- 19 18 0 0 0 0 0 0 0 0999 V2000 1.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5980 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 -1.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4642 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5980 1.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5980 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4642 -1.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 1.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5982 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -1.5001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4642 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5982 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.0001 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 12 10 1 0 0 0 0 10 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 8 9 1 0 0 0 0 M END > C9H14Cl2N6O2 > 309.155 > 42471-28-3 > NIMUSTINE HYDROCHLORIDE $$$$ -- StrEd -- 42 43 0 0 0 0 0 0 0 0999 V2000 -1.7267 1.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5961 1.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8669 1.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7267 2.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5961 0.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4605 1.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 1.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8669 0.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5961 3.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8669 3.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4605 -0.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7267 -0.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3253 1.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8960 1.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5961 4.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8669 4.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4605 -1.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7267 -1.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1897 1.9319 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8960 0.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7267 4.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5961 -1.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7653 -0.1159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6252 0.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4605 -0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3253 0.3333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3253 1.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1897 -0.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6349 -4.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4851 -4.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7511 -4.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7750 -3.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9442 -3.7721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3641 -4.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1135 -4.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0600 -2.8931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7362 -3.0862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2286 -4.9410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3834 -3.4631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9636 -4.9070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1279 -3.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 16 22 2 0 0 0 0 18 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 26 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 33 38 2 0 0 0 0 35 39 1 0 0 0 0 35 40 2 0 0 0 0 36 41 1 0 0 0 0 36 42 2 0 0 0 0 15 21 1 0 0 0 0 17 22 1 0 0 0 0 19 23 2 0 0 0 0 M END > C32H36ClNO8 > 598.09 > 89778-26-7 > TOREMIFENE CITRATE $$$$ -- StrEd -- 62 65 0 0 1 0 0 0 0 0999 V2000 0.6869 1.2050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6869 0.1106 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1455 1.6999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5716 1.7170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1455 -0.3843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5893 -0.3843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1455 2.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6926 1.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4914 1.2806 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1455 -1.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8033 -0.0466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5893 -1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0594 3.2712 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0944 1.7581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3704 1.7581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4914 0.2387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0594 -1.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3970 -0.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9617 2.7592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0594 4.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5716 1.6357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2785 1.2981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3529 2.8232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4229 -0.2621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9617 -1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0594 -3.0501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0548 -0.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3970 -1.1933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8581 3.3063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9617 1.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2785 0.2561 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1691 1.8277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4634 -1.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8755 -1.9559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7428 2.9336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8755 1.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2448 -0.1922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0304 1.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1691 2.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7893 -1.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8755 -3.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6218 3.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7428 1.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8755 0.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2273 -1.2399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7893 -0.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6055 2.8871 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7034 1.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1643 -1.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4006 -1.7812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6055 1.8452 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4089 3.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1643 -2.7940 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4006 -2.8291 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4902 1.3971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3786 -3.2772 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3344 -2.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8221 -3.7081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5333 -3.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3344 1.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4902 0.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3786 -4.3191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 3 8 1 1 0 0 0 9 4 1 1 0 0 0 5 10 1 0 0 0 0 5 11 1 1 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 6 0 0 0 14 21 2 0 0 0 0 15 22 1 0 0 0 0 15 23 1 6 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 2 0 0 0 0 18 27 1 0 0 0 0 18 28 2 0 0 0 0 19 29 1 6 0 0 0 19 30 1 0 0 0 0 22 31 1 0 0 0 0 22 32 1 1 0 0 0 24 33 1 1 0 0 0 25 34 1 0 0 0 0 35 29 1 1 0 0 0 30 36 2 0 0 0 0 31 37 1 6 0 0 0 32 38 1 0 0 0 0 32 39 1 0 0 0 0 34 40 1 0 0 0 0 34 41 1 6 0 0 0 35 42 1 0 0 0 0 35 43 1 0 0 0 0 36 44 1 0 0 0 0 45 37 1 1 0 0 0 40 46 1 0 0 0 0 42 47 1 0 0 0 0 43 48 1 0 0 0 0 45 49 1 0 0 0 0 45 50 1 0 0 0 0 47 51 1 0 0 0 0 47 52 1 1 0 0 0 49 53 1 0 0 0 0 50 54 1 0 0 0 0 51 55 1 6 0 0 0 53 56 1 0 0 0 0 53 57 1 0 0 0 0 53 58 1 1 0 0 0 54 59 1 6 0 0 0 55 60 1 0 0 0 0 55 61 1 0 0 0 0 56 62 1 1 0 0 0 24 31 1 0 0 0 0 44 46 2 0 0 0 0 48 51 1 0 0 0 0 54 56 1 0 0 0 0 M END > C45H76N2O15 > 885.1 > 24916-51-6 > ACETYLSPIRAMYCIN $$$$ -- StrEd -- 16 16 0 0 0 0 0 0 0 0999 V2000 0.0164 0.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8463 0.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8764 0.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0164 -0.7528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8463 1.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7391 0.2308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8764 1.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8764 -1.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0164 2.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5990 0.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7693 2.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8764 -2.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4616 0.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6155 1.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4616 2.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6155 0.7391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 7 9 2 0 0 0 0 M END > C13H18O3 > 222.284 > 3,4-DIETHOXYPHENYLACETONE $$$$ -- StrEd -- 24 24 0 0 1 0 0 0 0 0999 V2000 1.7351 0.0582 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7351 1.0543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9398 -0.5402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5464 -0.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5906 1.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8795 1.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2651 -1.4921 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2653 -1.4679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5906 2.5443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4621 1.0543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8795 2.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7269 -2.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8637 -2.2632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 3.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0241 3.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3976 -2.3235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3536 -3.1549 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7351 4.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9037 -3.1789 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.7554 -3.8939 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 -0.4097 -4.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8396 -2.5243 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.8878 -3.1789 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.7554 -2.4762 0.0000 Ca 0 2 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 1 1 0 0 0 8 13 1 6 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 7 8 1 0 0 0 0 11 14 1 0 0 0 0 M END > C10H12CaN5O7P > 385.29 > 5'-PHOSPHONATE-3'-AZIDO-3'-DEOXYTHYMIDINE CALCIUM SALT $$$$ -- StrEd -- 27 28 0 0 1 0 0 0 0 0999 V2000 0.0999 0.0520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9115 -0.4997 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0999 1.0555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6996 -0.5477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6318 -1.4792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8432 -0.1479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9595 1.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7596 1.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3718 -1.5033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2315 -2.2790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5869 -0.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9595 2.5507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8311 1.0555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7596 2.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9116 -2.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8317 -3.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4188 -1.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5384 -0.4558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0999 3.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6191 3.0546 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 -2.3388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1359 -3.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4073 -3.9861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0999 4.0461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5388 -3.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 -4.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5384 -3.1985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 6 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 15 1 1 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 2 0 0 0 0 12 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 2 0 0 0 0 19 24 2 0 0 0 0 21 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 5 9 1 0 0 0 0 14 19 1 0 0 0 0 M END > C15H17BrN2O9 > 449.21 > 105659-32-3 > 5-BROMO-2',3',5'-TRI-O-ACETYLURIDINE $$$$ -- StrEd -- 35 38 0 0 0 0 0 0 0 0999 V2000 -0.5082 -1.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5082 -2.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1424 -1.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3558 -1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3558 -3.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3275 -3.0602 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1424 -2.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9617 -1.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3379 -0.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1976 -1.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2111 -2.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3379 -4.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9617 -3.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7766 -1.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2111 0.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5082 0.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 -3.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2514 -4.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7766 -2.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2379 1.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5215 1.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1155 -4.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6361 -3.0871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3379 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9884 -4.5510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3379 2.6885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2245 3.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0304 2.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8991 3.1855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8901 4.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7362 2.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8481 4.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6361 3.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6226 4.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8632 1.4349 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 29 28 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 6 7 1 0 0 0 0 14 19 1 0 0 0 0 18 22 1 0 0 0 0 21 24 1 0 0 0 0 33 34 1 0 0 0 0 M END > C28H28ClNO4S > 510.05 > 82640-04-8 > RALOXIFENE HYDROCHLORIDE $$$$ -- StrEd -- 23 25 0 0 1 0 0 0 0 0999 V2000 2.1909 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1909 -0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3153 1.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 1.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 -0.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0469 -0.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4516 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9068 1.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 0.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8949 -0.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4005 1.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7469 -0.5241 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.2761 0.9914 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1438 1.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2761 -0.0058 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0075 0.9914 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1438 -0.5085 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4084 -0.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0075 -0.0058 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8832 1.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1438 -1.4979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8910 -0.4966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7469 0.9954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 13 11 1 1 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 1 0 0 0 16 19 1 0 0 0 0 16 20 1 1 0 0 0 17 21 1 1 0 0 0 19 22 1 6 0 0 0 20 23 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 17 19 1 0 0 0 0 M END > C16H17BrO6 > 385.21 > 6-BROMO-2-NAPHTHYL-BETA-D-MANNOSE $$$$ -- StrEd -- 21 23 0 0 1 0 0 0 0 0999 V2000 1.9185 -0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7344 -1.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1961 0.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8456 0.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7794 -1.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4845 -1.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 0.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6130 -0.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0260 -0.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 -1.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4567 1.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1757 -1.9880 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4117 0.6997 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2033 1.3004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7449 -0.2691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0507 0.7137 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7416 -0.2691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1859 -1.1025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9917 1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3042 -1.0748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1757 1.9880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 13 11 1 1 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 6 0 0 0 16 19 1 1 0 0 0 17 20 1 1 0 0 0 19 21 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 16 17 1 0 0 0 0 M END > C15H15BrO5 > 355.19 > 6-BROMO-2-NAPHTHYL-BETA-D-XYLOSE $$$$ -- StrEd -- 14 15 0 0 0 0 0 0 0 0999 V2000 -0.9103 -0.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9103 -1.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 0.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7792 0.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 -1.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7792 -1.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5963 -0.6487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3626 1.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -0.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3626 -2.4448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -1.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3435 1.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6648 2.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 2.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 5 7 1 0 0 0 0 9 11 1 0 0 0 0 M END > C12H14O2 > 190.242 > 4431-01-0 > Z-LIGUSTILIDE $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0999 V2000 M END > 0 > 73989-17-0 > AVERMECTIN $$$$ -- StrEd -- 27 28 0 0 1 0 0 0 0 0999 V2000 0.8659 0.5297 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8548 0.5297 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5561 1.4835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2921 -0.2763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1892 1.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4390 -0.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3692 2.0678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4329 1.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6969 -1.1843 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1465 1.7475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 -0.2377 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0945 0.9450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0419 -2.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1936 -1.5187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6682 -0.8323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8681 1.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4346 -0.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 0.7937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4457 -1.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0836 1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7664 0.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3933 2.1206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7378 0.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4637 -0.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4346 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1325 -1.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1249 -1.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 3 8 1 1 0 0 0 9 4 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 2 0 0 0 0 11 19 2 0 0 0 0 12 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 5 7 1 0 0 0 0 26 27 1 0 0 0 0 M END > C15H20O10S2 > 424.45 > METHYL 2,3-O-DIMETHYLSULFONYL-5-O-BENZOYL-D-RIBOFURANOSE $$$$ -- StrEd -- 29 33 0 0 1 0 0 0 0 0999 V2000 1.2642 0.7717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1563 0.2551 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3722 0.2551 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2867 1.8081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0482 0.7588 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1563 -0.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8846 -0.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3722 -0.7844 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5198 0.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3722 1.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1563 2.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0696 1.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0482 1.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3231 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9434 0.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2642 -1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5198 -1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4086 0.2551 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9306 2.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4086 -0.7844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5198 -2.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3037 0.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4258 1.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2310 0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4492 2.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9434 1.1022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2642 -0.1748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3722 2.3246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3722 -1.8080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 1 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 6 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 6 0 0 0 6 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 13 19 2 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 6 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 8 16 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 18 20 1 0 0 0 0 25 26 1 0 0 0 0 1 27 1 1 0 0 0 4 28 1 6 0 0 0 8 29 1 6 0 0 0 M END > C20H22O6 > 358.39 > COLUMBIN $$$$ -- StrEd -- 22 23 0 0 1 0 0 0 0 0999 V2000 -1.4775 -0.7812 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7167 -1.3534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4775 0.1745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3200 -1.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0186 -2.3279 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2106 -1.0076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3703 0.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5973 0.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 -2.3121 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3426 -3.1263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9840 -1.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3703 1.6457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2222 0.1085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5973 1.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6500 -3.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9239 -1.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4775 2.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2735 2.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6183 -2.9188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 -1.9066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4775 3.1263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6183 -1.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 6 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 15 1 1 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 20 22 1 0 0 0 0 5 9 1 0 0 0 0 14 17 1 0 0 0 0 M END > C13H20N2O7 > 316.31 > 2'-O-MOE-5-METHYLURIDINE $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0999 V2000 M END > 0 > GYPENOSIDE A $$$$ -- StrEd -- 17 18 0 0 1 0 0 0 0 0999 V2000 0.9474 -0.2636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9474 0.7308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0855 -0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9032 -0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0855 1.2388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9104 1.0485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7789 -0.2636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4931 0.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7789 0.7308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0855 2.2427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2283 1.9971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6456 -0.7596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6456 1.2315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6456 -1.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7981 -2.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4931 -2.2427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9474 1.7733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 6 0 0 0 6 11 1 1 0 0 0 7 12 1 6 0 0 0 9 13 1 1 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 2 17 1 6 0 0 0 M END > C10H18N2O4 > 230.264 > 134100-29-1 > 6-ACETAMIDO-6-DEOXY-CASTANOSPERMINE $$$$ -- StrEd -- 25 26 0 0 0 0 0 0 0 0999 V2000 0.5251 0.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4503 0.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3510 -0.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0778 0.9332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0406 -0.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4503 1.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3055 -0.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3510 -1.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2322 0.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5251 1.7265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 -0.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3055 1.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1737 0.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2322 -1.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1198 -0.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5006 -1.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1737 1.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1198 -1.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5020 -1.5801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0450 1.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9977 -1.8533 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0125 -2.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9833 -0.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9067 2.4321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9977 -1.5541 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 14 18 2 0 0 0 0 19 16 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 3 0 0 0 0 6 10 1 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 M END > C20H22BrFN2O > 405.31 > 59729-32-7 > CITALOPRAM HYDROBROMIDE $$$$ -- StrEd -- 36 39 0 0 1 0 0 0 0 0999 V2000 1.7655 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7655 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 0.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6371 0.1899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6371 2.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9164 2.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 -0.7488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0334 0.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5090 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5090 1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6371 3.2016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0223 1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0334 -1.2683 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3806 2.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9164 -0.7767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0504 -2.2743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3638 3.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2468 1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7658 -1.2683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9164 -2.7657 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8382 -2.7936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 3.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0792 2.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7658 -2.2743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6541 -0.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9164 -3.7604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0959 3.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6541 -2.7936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5203 -1.2516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9397 3.7604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3640 -0.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2243 -1.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3527 0.1899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0959 -0.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9397 -1.2237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0959 0.2180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 13 7 1 1 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 6 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 19 25 1 1 0 0 0 20 26 1 1 0 0 0 22 27 2 0 0 0 0 24 28 1 6 0 0 0 25 29 1 0 0 0 0 27 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 20 24 1 0 0 0 0 23 27 1 0 0 0 0 M END > C24H22O12 > 502.43 > 124590-31-4 > 6''-O-MALONYLDAIDZIN $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0999 V2000 M END > 0 > (2R,3S)-N-BOC-FORM $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0999 V2000 M END > 0 > (2SR,3S)-N-BOC-PHS-FORM $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0999 V2000 M END > 0 > CANNABINNIN $$$$ -- StrEd -- 13 11 0 0 0 0 0 0 0 0999 V2000 -0.8413 -0.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 -0.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7250 -0.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8809 -0.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5690 -0.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7703 0.8639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7307 0.0199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4698 -0.1926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5379 -1.6627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6144 -0.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4698 0.0821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6569 -1.4473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9007 1.6627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > C6H16N4O3 > 192.218 > DL-ARGININE MONOHYDRATE $$$$ -- StrEd -- 27 29 0 0 1 0 0 0 0 0999 V2000 0.7537 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1085 0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7537 -1.4476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6157 0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9734 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1085 1.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1085 -1.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6157 -1.9411 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6157 1.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4806 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9734 -1.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8177 0.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7537 1.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9734 1.4922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4806 -1.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1477 -2.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0241 -2.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8177 -1.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6797 -0.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8177 1.0285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7537 2.4881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6797 -1.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5448 0.0564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5978 2.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5448 1.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5448 -1.9411 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 0.7537 -2.3573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 6 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 7 11 1 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 19 22 1 0 0 0 0 3 27 1 6 0 0 0 M END > C20H24INO4 > 469.32 > (+)-MAGNOFLORINE IODINE $$$$ -- StrEd -- 22 23 0 0 0 0 0 0 0 0999 V2000 2.6076 0.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6076 1.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7282 -0.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -0.2457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7282 1.7574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 1.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8624 0.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -1.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8624 1.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7282 2.7502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3289 1.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0069 -0.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5837 3.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0069 -1.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8692 -1.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7384 -1.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8692 -2.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 -1.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7384 -3.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 -2.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4665 -3.2553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3289 -2.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 7 9 2 0 0 0 0 19 20 1 0 0 0 0 M END > C18H20O4 > 300.354 > 3,4,4',5-TETRAMETHOXYSTILBENE $$$$ -- StrEd -- 34 38 0 0 1 0 0 0 0 0999 V2000 1.6217 0.5547 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6854 0.2367 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1976 -0.2474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3779 1.3461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3779 1.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6854 -0.7350 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1625 0.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6961 1.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6217 -1.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2610 -0.2474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5757 2.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4133 1.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0562 2.2011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1625 -1.2225 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9998 0.2367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5861 0.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8016 2.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1342 2.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9998 -0.7350 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1625 -2.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8371 0.7243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3881 1.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8479 -1.2225 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9998 -2.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8479 -2.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6992 -0.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8479 -0.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6992 -2.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5577 -1.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5577 -2.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3881 -2.6887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6961 -1.6818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1625 -0.2474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9998 -1.7172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 1 0 0 0 3 9 1 0 0 0 0 3 10 1 6 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 1 0 0 0 16 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 1 0 0 0 25 28 2 0 0 0 0 26 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 6 9 1 0 0 0 0 15 19 1 0 0 0 0 17 22 1 0 0 0 0 24 25 1 0 0 0 0 29 30 1 0 0 0 0 6 32 1 6 0 0 0 14 33 1 1 0 0 0 19 34 1 6 0 0 0 M END > C25H34O6 > 430.54 > BUDENOSIDE $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0999 V2000 M END > 0 > 11000-17-2 > PITRESSIN $$$$ -- StrEd -- 107115 0 0 1 0 0 0 0 0999 V2000 -0.7913 1.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7913 0.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 1.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2683 1.8252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 -0.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5930 -0.2497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0023 1.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 2.7886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0487 1.2766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0023 0.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5930 -1.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0023 3.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9421 1.7760 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0487 0.3903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8108 -0.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5004 -1.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7913 -1.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0023 4.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8108 2.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9421 2.7744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8213 1.2484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8718 -0.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8108 -1.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6689 0.3060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5004 -2.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3021 -0.9176 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7913 -2.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8530 4.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2214 4.8633 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6689 3.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7017 3.2527 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8213 0.4185 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6720 1.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8718 -1.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1008 -1.7617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6689 -1.7193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6689 1.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5930 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6689 4.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7017 4.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6230 2.8097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6088 -0.1298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7228 -1.5576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1008 -2.7391 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5410 1.7760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8108 1.7549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5930 -4.2443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5410 4.8493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5527 4.7437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4105 3.3233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9233 -3.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2709 -3.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5410 2.7886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3919 1.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7210 -4.7576 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5214 -4.7576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3919 4.3357 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5410 5.8056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4105 4.2654 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0660 5.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8984 5.5033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3318 2.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -4.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7743 -2.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2709 -4.1880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -2.8447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3919 3.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3919 0.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7210 -5.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2429 4.8493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3036 4.7297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7743 -4.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -3.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1586 3.0278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2429 -0.2004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5902 -0.2004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1932 -6.2557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5930 -6.2347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2429 5.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7743 -5.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -4.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0655 -5.7703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0799 6.3263 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3991 6.3121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9726 -6.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6958 -6.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4833 -4.6944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0655 -5.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0728 7.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9659 5.8902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9726 -7.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6958 -7.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 -5.6789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6491 -4.7576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4816 -4.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2076 7.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9659 4.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8238 -7.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3991 7.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1868 8.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8238 -8.7033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9375 6.5794 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9317 -0.7137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1274 -2.1908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5186 2.3807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7126 -5.3134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3318 7.4022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 9 4 1 6 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 1 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 2 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 2 0 0 0 0 31 20 1 6 0 0 0 21 32 1 0 0 0 0 21 33 1 6 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 2 0 0 0 0 24 37 1 0 0 0 0 25 38 2 0 0 0 0 28 39 2 0 0 0 0 31 40 1 0 0 0 0 31 41 1 0 0 0 0 32 42 1 1 0 0 0 34 43 1 0 0 0 0 35 44 1 0 0 0 0 37 45 1 0 0 0 0 37 46 2 0 0 0 0 38 47 1 0 0 0 0 39 48 1 0 0 0 0 40 49 1 0 0 0 0 41 50 1 0 0 0 0 44 51 1 0 0 0 0 44 52 1 0 0 0 0 45 53 1 0 0 0 0 45 54 1 0 0 0 0 47 55 1 0 0 0 0 47 56 1 6 0 0 0 48 57 1 0 0 0 0 48 58 1 1 0 0 0 49 59 1 0 0 0 0 49 60 1 6 0 0 0 49 61 1 1 0 0 0 50 62 1 1 0 0 0 51 63 2 0 0 0 0 51 64 1 0 0 0 0 52 65 1 0 0 0 0 52 66 2 0 0 0 0 53 67 1 0 0 0 0 54 68 1 0 0 0 0 55 69 1 0 0 0 0 57 70 1 1 0 0 0 59 71 1 1 0 0 0 63 72 1 0 0 0 0 64 73 2 0 0 0 0 67 74 2 0 0 0 0 68 75 1 0 0 0 0 68 76 2 0 0 0 0 69 77 1 0 0 0 0 69 78 2 0 0 0 0 70 79 1 0 0 0 0 72 80 1 0 0 0 0 72 81 2 0 0 0 0 77 82 1 0 0 0 0 79 83 1 0 0 0 0 79 84 2 0 0 0 0 80 85 2 0 0 0 0 80 86 1 0 0 0 0 81 87 1 0 0 0 0 82 88 1 6 0 0 0 83 89 1 0 0 0 0 83 90 1 0 0 0 0 85 91 1 0 0 0 0 86 92 2 0 0 0 0 86 93 1 0 0 0 0 88 94 1 0 0 0 0 88 95 2 0 0 0 0 96 89 1 0 0 0 0 90 97 1 0 0 0 0 91 98 2 0 0 0 0 96 99 1 0 0 0 0 96100 1 0 0 0 0 98101 1 0 0 0 0 7 10 2 0 0 0 0 22 32 1 0 0 0 0 27 38 1 0 0 0 0 30 39 1 0 0 0 0 50 59 1 0 0 0 0 55 65 1 0 0 0 0 57 67 1 0 0 0 0 73 81 1 0 0 0 0 82 85 1 0 0 0 0 92 98 1 0 0 0 0 15103 1 6 0 0 0 44104 1 1 0 0 0 45105 1 6 0 0 0 55106 1 1 0 0 0 83107 1 6 0 0 0 M END > C66H76Cl3N9O24 > 1485.73 > 1404-90-6 > VANCOMYCIN HYDROCHLORIDE $$$$ -- StrEd -- 57 62 0 0 1 0 0 0 0 0999 V2000 0.2351 -1.6747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1581 -1.1491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2351 -2.7382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6693 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2351 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0445 -1.6747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1581 -0.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6693 -3.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1581 -3.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5740 -1.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6021 -0.2627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9368 -1.1491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0445 -2.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0445 -0.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0445 0.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5740 -2.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9198 -4.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3699 -4.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9368 -0.0733 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9024 -1.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9186 -2.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4481 -3.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8841 0.1835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4771 -0.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3036 -2.7382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1592 1.1370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4918 -0.5806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3036 -1.7052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1777 -3.2272 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1310 1.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3953 1.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0004 1.9926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1777 -1.2162 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0333 -2.7382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1777 -4.2296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4306 2.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0456 -1.7173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1777 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9074 -3.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4024 2.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9259 -1.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3342 0.2629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6530 3.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9259 -0.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9685 4.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6371 3.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7692 0.2324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0456 0.2446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7692 1.2836 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6371 -0.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0456 1.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9074 1.7726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6188 1.7849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9074 2.8850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1581 -2.0352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2351 -3.6732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9186 0.7580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 1 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 6 0 0 0 16 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 25 22 1 1 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 1 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 29 35 1 6 0 0 0 30 36 1 0 0 0 0 33 37 1 0 0 0 0 33 38 1 1 0 0 0 34 39 1 1 0 0 0 36 40 1 0 0 0 0 37 41 1 6 0 0 0 38 42 1 0 0 0 0 40 43 2 0 0 0 0 44 41 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 44 47 1 0 0 0 0 44 48 1 0 0 0 0 47 49 1 0 0 0 0 47 50 1 6 0 0 0 48 51 1 0 0 0 0 49 52 1 0 0 0 0 49 53 1 1 0 0 0 52 54 1 1 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 15 19 1 0 0 0 0 23 24 1 1 0 0 0 34 37 1 0 0 0 0 51 52 1 0 0 0 0 2 55 1 6 0 0 0 3 56 1 6 0 0 0 19 57 1 1 0 0 0 M END > C41H68O13 > 768.98 > BACOSIDE B $$$$ -- StrEd -- 35 37 0 0 1 0 0 0 0 0999 V2000 0.8999 0.7370 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8999 -0.2635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0231 1.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0