HMDB0015042 RDKit 3D Tiagabine 50 52 0 0 0 0 0 0 0 0999 V2000 -4.8298 1.0072 1.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2489 1.7301 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0229 2.6227 -0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4277 3.3316 -1.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8312 2.7449 -1.5176 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9634 1.5948 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8646 0.6909 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6332 1.1773 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6301 0.4862 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4664 0.4992 -0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7266 -0.1383 -0.8289 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6848 -1.5482 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0442 -2.1616 -0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1914 -1.2196 -0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9351 0.1258 0.0179 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4667 1.1469 -0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0310 0.8104 -2.0295 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3610 2.5196 -0.7076 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4980 0.4430 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1316 -0.6284 0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2368 -1.5031 1.9093 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0610 -2.9839 1.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0147 -2.7666 0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0598 -1.5686 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0369 -1.3001 -0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6695 0.3743 1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0783 0.4924 1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3053 1.8183 2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1072 2.8176 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9040 4.0981 -2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5427 2.2109 -0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5378 -0.5876 0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2343 1.0370 1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 -0.0115 -1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6218 1.5405 -1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0216 -2.0799 -1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2138 -1.7344 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1063 -2.9463 0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1537 -2.7797 -1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7013 -1.1551 -1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9851 -1.7036 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5049 0.3213 0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7874 3.1239 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1610 -0.0258 1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3362 1.5458 0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9034 -3.9169 2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7267 -3.5935 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6096 -0.5236 -1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0616 -1.2094 -0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0350 -2.2251 -1.4856 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 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 15 19 1 0 7 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 6 2 2 0 19 11 1 0 24 20 2 0 1 26 1 0 1 27 1 0 1 28 1 0 3 29 1 0 4 30 1 0 8 31 1 0 9 32 1 0 9 33 1 0 10 34 1 0 10 35 1 0 12 36 1 0 12 37 1 0 13 38 1 0 13 39 1 0 14 40 1 0 14 41 1 0 15 42 1 1 18 43 1 0 19 44 1 0 19 45 1 0 22 46 1 0 23 47 1 0 25 48 1 0 25 49 1 0 25 50 1 0 M END