HMDB0015388 RDKit 3D Lapatinib 66 70 0 0 0 0 0 0 0 0999 V2000 9.2420 1.6078 1.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4630 1.9828 0.1234 S 0 0 0 0 0 6 0 0 0 0 0 0 6.9948 2.0130 0.3246 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8852 3.3418 -0.3699 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9514 0.7844 -1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5373 -0.6199 -0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1155 -0.6406 -0.5124 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5897 -1.9044 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1102 -1.8215 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2294 -2.8207 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9753 -2.2521 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1285 -0.9420 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1333 0.0928 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4733 1.3651 -0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5357 2.3457 -0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2111 2.0665 -0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7430 3.0114 -0.7460 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0483 2.7679 -0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4357 1.5519 -0.1718 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5675 0.5510 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9772 -0.7404 0.3862 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3614 -1.0185 0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2871 -0.0995 1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6146 -0.4879 1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0586 -1.7705 1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3643 -2.1976 1.2034 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3448 -1.2682 1.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5291 -0.1867 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0173 -0.3749 -0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1787 0.6121 -1.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8414 1.7867 -1.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3358 1.9557 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9888 3.1079 0.2725 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.1851 0.9830 0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0791 -2.6896 0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6061 -4.3548 0.3980 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7752 -2.3387 0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2059 0.7899 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7713 -0.1580 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4114 -0.7600 -0.2081 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0377 0.8457 1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4852 1.2111 2.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6277 2.5678 2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4153 0.9846 -2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0368 0.8292 -1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8704 -1.3559 -1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0469 -0.9045 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6829 -0.2595 -1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9000 -2.7129 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9691 -2.1078 0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5019 -3.8277 0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0328 -2.7111 0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5487 1.5546 -0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8326 3.3240 -1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8101 3.5218 -0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2793 -1.5201 0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0216 0.9534 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3273 0.2852 1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1036 -0.7782 2.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3182 -1.7927 1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4931 -1.3040 -0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7753 0.4592 -2.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9490 2.5452 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5948 1.1514 1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0357 -3.0828 0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5063 -1.1469 0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 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 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 32 34 2 0 25 35 1 0 35 36 1 0 35 37 2 0 20 38 1 0 38 39 2 0 12 40 1 0 40 9 1 0 39 13 1 0 38 16 1 0 37 22 1 0 34 28 1 0 1 41 1 0 1 42 1 0 1 43 1 0 5 44 1 0 5 45 1 0 6 46 1 0 6 47 1 0 7 48 1 0 8 49 1 0 8 50 1 0 10 51 1 0 11 52 1 0 14 53 1 0 15 54 1 0 18 55 1 0 21 56 1 0 23 57 1 0 24 58 1 0 27 59 1 0 27 60 1 0 29 61 1 0 30 62 1 0 31 63 1 0 34 64 1 0 37 65 1 0 39 66 1 0 M END