HMDB0015104 RDKit 3D Alosetron 40 43 0 0 0 0 0 0 0 0999 V2000 -5.3230 -1.3016 0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6594 -0.1531 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2785 0.9528 -0.5627 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3617 1.7971 -1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1652 1.2030 -0.9289 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3103 0.0057 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2708 -0.9641 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9574 -0.4959 -0.3584 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3827 -0.7786 -1.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9741 -1.4056 -1.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8206 -0.6140 -0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2815 0.1926 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2929 0.8031 1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2595 1.6720 2.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4655 2.1232 2.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6629 1.7001 2.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6710 0.8244 0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4694 0.3638 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1663 -0.4748 -0.5145 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1463 -1.1296 -1.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1661 0.2735 0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7254 0.9753 1.4246 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8686 -0.9296 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5833 -2.0533 0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0017 -1.7748 -0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3033 1.1746 -0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5221 2.7662 -1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4405 -1.9500 -0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3021 -1.2254 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2354 0.2115 -2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0575 -1.4057 -2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9095 -2.4668 -1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4687 -1.3781 -2.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3619 2.0334 2.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5484 2.8033 3.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6297 2.0564 2.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5922 0.4795 0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3086 -2.1509 -0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0999 -0.5599 -1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7863 -1.1995 -2.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 12 21 1 0 21 22 2 0 6 2 2 0 21 8 1 0 19 11 1 0 18 13 1 0 1 23 1 0 1 24 1 0 1 25 1 0 3 26 1 0 4 27 1 0 7 28 1 0 7 29 1 0 9 30 1 0 9 31 1 0 10 32 1 0 10 33 1 0 14 34 1 0 15 35 1 0 16 36 1 0 17 37 1 0 20 38 1 0 20 39 1 0 20 40 1 0 M END