HMDB0060835 RDKit 3D N-Desmethyl vandetanib 51 54 0 0 0 0 0 0 0 0999 V2000 0.0506 -2.9830 -1.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7483 -1.8839 -0.8768 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1689 -0.7732 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2254 -0.6738 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8564 0.4220 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2261 0.5252 0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0673 -0.5018 -0.0204 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4814 -0.5209 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2676 0.4652 0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6730 0.3582 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2832 -0.7519 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2015 -0.8794 0.0306 Br 0 0 0 0 0 0 0 0 0 0 0 0 -7.5063 -1.7599 -0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1361 -1.6295 -0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4293 -2.6483 -1.0126 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6823 1.6569 1.0149 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9073 2.6474 1.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5748 2.5599 1.3735 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0335 1.4557 0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3420 1.3469 0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9544 0.2450 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3406 0.2285 0.0897 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 1.2881 0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5967 1.0513 0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0349 -0.1877 1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3743 -0.6485 0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1654 0.4290 0.0694 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5359 1.0375 -1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0273 0.9297 -1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8731 -2.7487 -1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2419 -3.6149 -0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7253 -3.5745 -2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8255 -1.4865 -0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5904 -1.3424 -0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8557 1.3662 0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2592 1.1610 0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0180 -2.6177 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3917 3.5219 1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9540 2.1570 1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8110 2.2177 0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9276 1.3681 1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1384 1.9066 0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2929 -0.9894 0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0005 -0.0204 2.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9480 -1.0279 1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2923 -1.5124 -0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0813 0.0065 -0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8881 0.6826 -2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7691 2.1407 -1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5429 1.6930 -1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7612 -0.0913 -1.3993 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 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 6 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 21 3 1 0 29 24 1 0 19 5 1 0 14 8 1 0 1 30 1 0 1 31 1 0 1 32 1 0 4 33 1 0 7 34 1 0 9 35 1 0 10 36 1 0 13 37 1 0 17 38 1 0 20 39 1 0 23 40 1 0 23 41 1 0 24 42 1 0 25 43 1 0 25 44 1 0 26 45 1 0 26 46 1 0 27 47 1 0 28 48 1 0 28 49 1 0 29 50 1 0 29 51 1 0 M END