HMDB0250931 RDKit 3D Defactinib 56 58 0 0 0 0 0 0 0 0999 V2000 9.9402 -1.3404 -0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5649 -0.9607 -0.4971 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5215 -1.8049 -0.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8185 -2.8863 -1.5374 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1166 -1.4855 -0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7010 -0.3359 -0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3381 -0.0329 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3765 -0.8721 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9952 -0.6284 -0.3447 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3721 0.4213 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0595 1.3381 1.0055 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5116 2.3448 1.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1509 2.4461 1.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5354 3.5588 2.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4562 4.3425 3.0229 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2838 4.3208 1.5431 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3347 3.0859 3.4618 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6150 1.5154 1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0323 1.6118 1.0783 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 0.5979 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2242 0.8983 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5622 2.0079 1.2124 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8444 2.3777 1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8177 1.5729 0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4767 0.4850 0.1742 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1755 0.0854 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9605 -1.1046 -0.7365 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7328 -1.7744 -1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4038 -1.9152 -1.3304 S 0 0 0 0 0 6 0 0 0 0 0 0 -7.2887 -0.8970 -2.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2704 -2.1069 -0.0936 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1005 -3.2704 -1.8538 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0117 0.5289 0.3919 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8184 -2.0428 -1.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1450 -2.3341 -1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9639 -2.4647 -0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6028 -0.8504 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2989 -1.1408 -1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3943 -0.0567 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4373 0.3686 0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1336 0.8944 0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3031 -1.2990 -0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0747 3.1061 2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4871 2.3752 1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5438 0.8066 -0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4686 -0.4028 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1575 3.2569 1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8647 1.8634 0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9409 -2.6328 -1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3196 -2.3717 -0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9764 -1.1945 -1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1729 -0.4400 -1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6405 -0.0596 -2.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6422 -1.5162 -3.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0835 -2.7362 -1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4817 -3.2528 -1.7557 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 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 13 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 2 0 29 32 2 0 18 33 2 0 8 34 1 0 34 35 2 0 35 5 1 0 33 10 1 0 26 21 1 0 1 36 1 0 1 37 1 0 1 38 1 0 2 39 1 0 6 40 1 0 7 41 1 0 9 42 1 0 12 43 1 0 19 44 1 0 20 45 1 0 20 46 1 0 23 47 1 0 24 48 1 0 28 49 1 0 28 50 1 0 28 51 1 0 30 52 1 0 30 53 1 0 30 54 1 0 34 55 1 0 35 56 1 0 M END