HMDB0014379 RDKit 3D Reboxetine 46 48 0 0 0 0 0 0 0 0999 V2000 4.6172 0.3101 -2.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2240 0.1137 -2.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2328 -0.0183 -1.6086 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1574 -1.0036 -0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1586 -1.9635 -0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1153 -2.9540 0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0944 -2.9965 1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0997 -2.0190 1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1141 -1.0174 0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1573 -0.0847 0.2143 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9766 0.1602 0.9533 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9978 1.4704 1.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6236 2.6566 1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6639 3.8610 1.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0825 3.8958 3.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4554 2.7309 3.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 1.5612 2.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2576 -0.0292 0.1241 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3417 -1.4801 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4419 -1.7394 -1.0954 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2004 -0.9358 -2.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2517 0.5108 -1.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2741 0.8223 -0.9472 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0216 1.3328 -2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6724 0.2846 -0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3629 -0.3899 -2.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9757 1.0285 -3.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2670 -0.7205 -3.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9779 -1.9691 -1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8857 -3.7072 0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0498 -3.7704 1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3219 -2.1008 1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0490 -0.6245 1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2965 2.6554 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3777 4.7997 1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1304 4.8031 3.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7868 2.7528 4.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7125 0.6344 3.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1204 0.2322 0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5392 -2.0289 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3960 -1.8946 -0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6023 -2.7286 -1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9381 -1.1168 -3.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1666 -1.1508 -2.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2825 0.7030 -1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1339 1.1243 -2.7775 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 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 11 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 9 4 1 0 17 12 1 0 23 18 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 27 1 0 2 28 1 0 5 29 1 0 6 30 1 0 7 31 1 0 8 32 1 0 11 33 1 1 13 34 1 0 14 35 1 0 15 36 1 0 16 37 1 0 17 38 1 0 18 39 1 1 19 40 1 0 19 41 1 0 20 42 1 0 21 43 1 0 21 44 1 0 22 45 1 0 22 46 1 0 M END