HMDB0249821 RDKit 3D ceritinib 74 77 0 0 0 0 0 0 0 0999 V2000 -3.9484 -3.3752 0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5452 -1.9492 0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1773 -1.6386 0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6903 -0.3606 0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3254 -0.0218 0.3381 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7517 -0.9099 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6561 -2.2485 0.4483 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7117 -3.0677 0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9699 -2.4902 0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3939 -3.4870 0.6699 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1443 -1.0915 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4557 -0.5759 0.5856 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7813 0.7887 0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8713 1.8326 0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.1754 0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5943 3.4966 0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4905 2.4557 0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1399 1.1275 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 -0.1215 0.4342 S 0 0 0 0 0 6 0 0 0 0 0 0 8.6986 0.5851 0.4652 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2711 -1.0085 1.6593 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3037 -1.0476 -1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4058 -2.1151 -0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7333 -0.1996 -2.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0182 -0.3970 0.4587 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6297 0.7140 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2627 1.9433 0.1205 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8925 3.1825 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3499 3.8954 -1.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3323 4.1049 1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9730 0.3637 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4359 -0.9248 0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8838 -1.2621 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6823 0.0231 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1673 -0.3053 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5143 -1.3167 -0.8312 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4310 -1.5420 -1.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1965 -2.0627 -1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0515 -3.8291 -0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1604 -3.9798 0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8666 -3.5194 1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5117 -2.4860 0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0800 1.0167 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6380 -4.1483 0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2454 -1.2831 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8207 1.5929 0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5312 3.9474 0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9375 4.5448 0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5552 2.7213 0.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3963 -1.5716 -1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9897 -2.8941 -0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3115 -1.6333 -0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6034 -2.5364 -1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7146 -0.8814 -3.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0270 0.6418 -2.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7894 0.1167 -2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7548 3.2858 0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6970 4.7564 -1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3890 4.2978 -1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3287 3.1351 -2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3320 4.5344 0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6389 4.9662 1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3275 3.5754 2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7147 1.1770 0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1469 -1.8373 1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5015 0.6504 1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4625 0.5566 -0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6795 0.6732 -0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4000 -0.6246 1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3394 -0.9906 -1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7611 -2.3557 -2.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2389 -0.6463 -2.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3548 -2.0075 -1.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3797 -3.1348 -0.8119 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 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 1 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 19 21 2 0 19 22 1 0 22 23 1 0 22 24 1 0 11 25 2 0 4 26 2 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 26 31 1 0 31 32 2 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 32 2 1 0 38 33 1 0 25 6 1 0 18 13 1 0 1 39 1 0 1 40 1 0 1 41 1 0 3 42 1 0 5 43 1 0 8 44 1 0 12 45 1 0 14 46 1 0 15 47 1 0 16 48 1 0 17 49 1 0 22 50 1 0 23 51 1 0 23 52 1 0 23 53 1 0 24 54 1 0 24 55 1 0 24 56 1 0 28 57 1 0 29 58 1 0 29 59 1 0 29 60 1 0 30 61 1 0 30 62 1 0 30 63 1 0 31 64 1 0 33 65 1 0 34 66 1 0 34 67 1 0 35 68 1 0 35 69 1 0 36 70 1 0 37 71 1 0 37 72 1 0 38 73 1 0 38 74 1 0 M END