HMDB0015696 RDKit 3D Bopindolol 56 58 0 0 0 0 0 0 0 0999 V2000 5.9372 1.9454 2.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2050 0.9568 1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8285 0.8155 1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5497 -0.2087 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3826 -0.7666 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 -0.2992 0.1718 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0217 -0.8978 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2658 -0.2268 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4950 -0.9255 -0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4596 -2.2836 0.0883 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5538 -3.0905 -0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8935 -2.6598 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2995 -4.5104 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6020 -3.2047 -1.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2143 1.1249 -0.1451 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1923 2.0983 0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2178 1.8097 2.0604 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1387 3.5023 0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1206 4.4927 1.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0694 5.8160 1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 6.1346 -0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0536 5.1615 -1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1053 3.8186 -0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4427 -1.8132 -1.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6564 -2.3107 -1.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8253 -1.7450 -1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7846 -0.6896 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7583 0.0209 0.4612 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3017 2.1911 2.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0777 2.8661 1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9012 1.5213 2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0956 1.4210 1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 -0.7667 -1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0735 -1.9584 -0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2828 -0.3287 1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3920 -0.8812 -1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4209 -0.3876 -0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1629 -2.4590 1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5373 -3.5868 0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4266 -1.9924 -0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8989 -2.2613 1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1360 -4.4172 1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3519 -4.8323 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1356 -5.1830 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8433 -2.2486 -2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6476 -3.6503 -2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4051 -3.9391 -2.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1487 4.1991 2.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0552 6.6074 1.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9954 7.1771 -0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0260 5.4612 -2.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1190 3.0430 -1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5566 -2.2861 -1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7695 -3.1266 -2.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8049 -2.1095 -1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7800 -0.1374 0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 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 1 0 11 13 1 0 11 14 1 0 8 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 5 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 2 1 0 27 4 1 0 23 18 1 0 1 29 1 0 1 30 1 0 1 31 1 0 3 32 1 0 7 33 1 0 7 34 1 0 8 35 1 0 9 36 1 0 9 37 1 0 10 38 1 0 12 39 1 0 12 40 1 0 12 41 1 0 13 42 1 0 13 43 1 0 13 44 1 0 14 45 1 0 14 46 1 0 14 47 1 0 19 48 1 0 20 49 1 0 21 50 1 0 22 51 1 0 23 52 1 0 24 53 1 0 25 54 1 0 26 55 1 0 28 56 1 0 M END