70447050 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 14 15 16 18 18 19 19 20 20 21 21 22 22 23 23 24 24 24 25 25 26 26 10 14 12 16 17 38 17 27 46 10 12 13 11 16 30 18 36 37 11 28 12 29 15 17 15 31 32 19 18 20 33 21 34 22 23 24 35 25 39 26 40 41 42 43 27 44 27 45 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 10 1 11 7 28 2 1 11 8 10 12 29 1 1 18 9 16 20 33 3 1 19 15 34 21 35 24 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1.5533 1.5161 -2.1893 3.0894 4.9439 -4.7224 1.8585 -1.1872 -4.6448 0.8142 0.1854 1.2598 3.0039 2.6522 3.392 -2.2799 3.8101 -3.6037 4.5636 -3.9032 4.9272 -4.0642 -4.0176 6.1304 -4.3399 -4.2933 -4.4544 0.2287 0.3083 -1.3691 2.0571 3.3624 -3.5402 5.1576 4.3316 -5.5318 -4.4254 3.5889 -3.9773 -3.9002 6.6804 5.8302 6.8111 -4.464 -4.3807 -4.7667 1.2357 2.1919 2.0579 -0.5341 0.4933 -3.9959 0.8913 1.8249 2.3387 0.8649 2.0545 1.7681 0.163 -0.2228 -0.4105 1.8461 0.0746 1.5577 -1.2535 0.0731 -2.1544 -0.6076 -0.6137 -3.0258 -1.9749 -1.981 -2.6616 -0.0627 3.0464 1.6307 -1.1176 -0.0887 1.924 -1.1178 -2.3461 2.2132 3.332 -0.616 -0.0861 -0.1024 -2.8224 -4.0781 -2.8682 -2.4998 -2.5044 -4.3072 2.3981 -2.1546 1.6685 -2.3293 -1.4716 -0.2325 -0.2163 -0.4095 0.4351 0.7922 0.0351 -1.0519 -0.1384 2.3501 1.0268 0.4603 -1.3682 -0.2393 1.1769 -0.2379 0.2669 -1.4448 0.9708 0.4179 -1.443 0.9727 -0.2342 0.7619 0.4862 -1.3914 2.5661 3.1736 -1.2717 2.0766 -0.6203 -0.0521 0.363 -3.1695 -2.3942 1.9223 1.3423 0.4248 -0.4244 -2.3863 1.921 0.6879 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0432EFCA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.2699 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.285 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 18336260163647810058 10498660 4 11675141675910247375 10622 236 18334285492119776931 10928967 22 18126855017384913959 11370993 144 16415491419575066281 11621639 183 16628831756978427232 11796584 16 18271251521269820308 12422481 6 17774150202893325790 12616971 3 17676491592497567688 12633257 1 15338847529186096749 13009979 54 18409736135843097577 13257819 101 12036027754750948634 13583140 156 16630516328481764869 14251751 18 18343861096046856850 14251764 75 8645949809590477999 14480069 147 17822583793107164011 14739800 52 9438534871075003686 14848178 5 18410000052982783527 14848178 96 10809607204450803403 14950920 106 16629954546907284675 15163728 17 10665231414981552192 15484559 13 12912751650248996596 15510800 12 17989208118485959695 15537594 2 18260561034316655913 17492 89 18338793541522741355 17909252 39 18119255201191639594 20626108 58 18335697256448811436 22393880 68 17313374621818019805 23559900 14 18342726443060286889 2838139 119 10809644605601342018 3459 110 16128079165841825479 44062 13 18334572435047992301 46194498 28 14852470872315555375 463206 1 18262518087330425555 508706 21 18273219694750400583 5104073 3 17988643008116210337 559249 180 18337668599736458005 57307002 182 13829558921565935475 574716 61 17530686523911487789 7970288 3 18337951311263421059 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 515.21 13.32 3.49 2.03 1.4 2.32 -0.02 11.89 0.77 -2.87 0.03 1.57 -0.53 -1.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1089.411 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 289.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 2 16 33 29 26 13 14 6 31 27 12 37 36 25 39 10 34 38 15 11 28 4 30 19 9 3 17 35 8 40 20 24 5 18 22 21 32 23 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.45 10 0.44 11 0.28 12 0.58 13 0.12 14 0.37 15 -0.14 16 0.57 17 0.71 18 0.47 19 -0.15 2 -0.57 20 -0.14 21 -0.29 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 -0.15 27 0.08 3 -0.57 30 0.37 34 0.15 35 0.15 36 0.36 37 0.36 38 0.5 39 0.15 4 -0.65 40 0.15 44 0.15 45 0.15 46 0.45 5 -0.57 6 -0.53 7 -0.39 8 -0.65 9 -0.99 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 1 9 cation 1 9 donor 3 4 5 17 anion 4 7 10 11 12 rings 6 1 7 10 13 14 15 rings 6 20 22 23 25 26 27 rings 27 3 2 1 1 1 0 0 1 24