51041672 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 47 48 49 50 51 52 53 54 55 56 57 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 2 2 5 6 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 15 15 16 17 17 18 19 19 20 20 21 22 22 23 23 24 24 25 26 26 27 27 28 28 28 29 30 30 31 31 32 33 33 33 34 34 34 3 4 7 17 14 28 18 21 8 10 9 13 35 11 14 11 36 37 12 15 18 19 20 16 16 21 38 23 24 22 26 39 27 40 25 25 41 30 42 31 43 44 29 45 29 46 33 47 48 49 32 50 32 51 34 52 53 54 55 56 57 2 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 8 7 9 13 35 3 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 47 48 49 50 51 52 53 54 55 56 57 -2.8277 0.9277 -3.0253 -3.8046 2.1779 5.4106 -1.2828 -0.9241 0.5517 -0.1002 1.026 2.3633 -1.3024 1.3887 3.2169 2.7304 -2.6348 2.8872 -1.647 -1.3067 4.6452 4.3224 -2.9335 -2.1835 5.1327 -1.9962 -1.6557 1.5746 -2.0005 -2.7809 -2.0309 -2.3296 0.5783 -2.1671 -1.4318 -0.258 0.1296 3.426 -1.6689 -1.0295 4.7017 -3.294 -1.9571 6.1828 -2.2687 -1.6563 2.4117 1.9407 -2.2726 -3.0199 -1.6828 1.0435 -0.2731 0.1765 -1.9064 -1.3626 -3.0976 -0.6779 2.3127 -1.3664 0.284 -2.3941 0.141 0.0295 0.9277 0.7045 -0.8467 -0.3158 -0.7044 2.3688 1.3457 -0.0483 0.9692 -1.9084 -1.7826 3.2016 2.8652 -0.4161 -2.116 -1.6025 -3.1843 -1.4873 4.5308 4.1942 2.4423 5.0271 -2.5728 -4.1546 -3.8489 2.9691 -4.8865 0.5748 -1.8942 -0.7376 1.4713 2.8254 2.2455 -2.9022 -0.6189 -3.4518 -1.7511 5.178 4.5819 3.1428 1.4771 6.0619 -2.3236 -5.1464 3.0909 2.2867 3.9354 -4.4318 -5.5857 -5.4504 -1.3762 1.7527 -2.6378 -0.9014 -2.4335 0.9833 -1.3528 -0.1901 0.0175 -1.6553 -0.8201 -0.7774 -0.4489 0.9173 0.1208 0.9633 -0.1222 -1.6447 0.6156 -1.7524 0.2055 -1.5356 1.2056 -0.4595 -0.6844 0.3767 -1.9914 3.0193 -0.9269 2.196 0.5308 1.8585 4.0301 2.9175 0.7121 -1.4182 -2.7201 1.6301 1.6347 -2.6005 -2.1794 1.4928 -1.4878 -0.622 1.2052 -3.006 2.9256 3.3911 -1.1131 3.2265 0.2549 5.0123 4.1239 3.7074 3.8793 2.6656 3.0367 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030AD58800000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.3106 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.864 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 17901973863156562097 10305334 12 17045356443597934906 10675989 125 17260742950750358076 107951 10 17976830787168790839 11488393 25 17394173565251511036 12156800 1 13921972667183683507 12160290 23 17912676542756404477 12202916 173 17258437656770295933 12403259 327 16886893990452779105 12786520 15 17559980846432853879 12788726 201 18265032692119310623 14363568 33 17471869467933178900 14955137 171 17471851879853139472 15324884 4 17908963741108277928 15361156 5 18342182159065668326 15463212 79 17974281024041383788 15775530 1 17912891042187973592 17974551 9 17984448448982439859 19315092 285 16125534986129738487 20600515 1 17752455884514283189 20739085 24 17838058469921653896 21049683 118 17765689361557951800 21796203 349 17467950752890033746 22956985 138 17104530342607096634 24893989 43 13580305103263843464 24941158 1 16672792799635405107 283562 15 18263356985355046365 3298306 158 17326343121091861591 3380486 145 17917714612366799494 3380486 77 17320087157902660653 3552219 110 17694827203849572084 4058900 60 17330011096430849308 44802255 64 17321585620557980430 5265222 85 17467666722523911366 59444896 2 16396702006928375740 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 669.23 7.28 6.96 3.07 9.67 2.75 2.44 -5.81 -0.79 -8.07 2.24 -0.39 0.5 4.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1468.6 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 361.5 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 3 12 23 18 5 4 8 19 17 6 21 20 22 9 16 15 11 7 14 10 13 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 1.45 10 0.5 11 -0.14 12 0.09 13 -0.14 14 0.08 15 0.09 16 -0.15 17 -0.01 18 0.47 19 -0.15 2 -0.36 20 -0.15 21 0.47 22 -0.14 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 0.28 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.14 34 0.14 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.57 7 -0.85 8 0.64 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 7 8 9 10 11 rings 6 12 15 18 21 22 25 rings 6 13 19 20 26 27 29 rings 6 17 23 24 30 31 32 rings 6 9 11 12 14 15 16 rings 34 1 0 1 0 0 0 0 1 1