HMDB0005037 RDKit 3D Sumatriptan 41 42 0 0 0 0 0 0 0 0999 V2000 4.0052 1.0378 0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3985 0.9027 -1.0936 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 0.4021 -2.1896 S 0 0 0 0 0 6 0 0 0 0 0 0 2.1204 1.4401 -2.3214 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8673 0.3621 -3.5692 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5206 -1.1794 -1.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8446 -1.3567 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5418 -1.8665 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9620 -2.0554 1.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6190 -1.7111 1.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1754 -1.7882 2.9042 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4060 -1.3475 2.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3899 -0.9706 1.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5304 -0.4199 0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2942 1.0675 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3289 1.7400 -0.3595 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2928 1.3284 -1.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6447 1.5368 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1159 -1.2034 0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5151 -1.0312 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3602 1.9945 0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9034 0.9771 0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4542 0.2264 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.4407 -1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3186 -1.9599 -2.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7444 -1.4411 -2.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5842 -2.1387 0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5470 -2.4605 2.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1226 -2.1429 3.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2779 -1.2904 3.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4446 -0.6002 1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5832 -0.8945 -0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3422 1.1905 -0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1431 1.5608 1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9290 0.4538 -1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7513 2.1608 -2.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2604 1.2262 -2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5581 1.3293 1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2025 2.4897 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2083 0.7214 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0779 -0.6272 -1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 2 0 3 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 13 19 1 0 19 20 2 0 20 7 1 0 19 10 1 0 1 21 1 0 1 22 1 0 1 23 1 0 2 24 1 0 6 25 1 0 6 26 1 0 8 27 1 0 9 28 1 0 11 29 1 0 12 30 1 0 14 31 1 0 14 32 1 0 15 33 1 0 15 34 1 0 17 35 1 0 17 36 1 0 17 37 1 0 18 38 1 0 18 39 1 0 18 40 1 0 20 41 1 0 M END