15338085 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 9 8 7 7 7 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 2 3 3 3 4 4 4 5 6 6 6 7 8 8 9 9 9 10 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 25 24 11 8 11 14 5 7 15 10 7 8 10 9 26 27 12 13 28 11 29 30 31 32 33 34 16 17 18 19 22 35 23 36 20 37 21 38 24 39 24 40 25 41 25 42 43 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 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 7.085 -2.0679 -2.5417 1.6117 0.8041 -0.3793 0.9379 -1.7392 1.6028 -0.3967 -1.7357 1.2858 1.2862 -3.9327 2.9973 -4.6142 -4.6539 3.6769 3.6774 5.0621 5.0626 -6.0089 -6.0485 5.755 -6.726 -1.9419 -1.9713 2.692 0.2202 1.8535 1.5497 1.5511 1.8536 0.2206 -4.1 -4.1595 3.1485 3.1493 5.6014 5.6024 -6.5371 -6.6075 -7.8118 0.8805 2.443 0.0994 0.2308 1.3218 -0.6213 -0.9683 -1.1669 -2.2803 0.763 1.2724 -3.2096 -3.0254 0.1252 0.3958 1.2256 -0.9488 0.3886 0.5641 0.5525 0.7282 1.2519 -0.9224 0.7225 0.178 -1.8026 -1.6707 -2.1553 -3.461 -4.1432 -2.7243 -2.4078 -3.96 -3.2682 2.0636 -1.8171 0.2562 0.5694 0.5478 0.8601 2.1039 -1.7577 0.1975 -0.0656 -0.1808 -0.0069 -0.0172 -0.0968 0.0452 0.0705 0.0856 0.1665 -0.0562 -0.0932 -1.0293 1.4849 -0.0083 -0.029 0.517 -0.5354 -1.2398 1.1698 -1.252 1.1577 0.5154 -0.537 -0.0534 -0.0116 -0.7799 1.0276 0.1571 -1.0665 -0.9564 -1.9755 2.3502 1.5484 1.559 0.9764 -0.9605 -2.1804 2.1198 -2.1946 2.0907 0.9333 -0.9488 -0.0112 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00EA0A6500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.2311 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.824 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18122062005448543845 10090160 65 18040433291466030643 10366900 7 18409167723039227857 10906281 52 18114760277593313665 11578080 2 17315620816984097725 11719270 70 18261104162611501523 11963148 33 18262230122922855579 12236239 1 18410009931402003753 12597179 24 17749395870566009810 13140716 1 18192149506593653089 13533116 47 17603575306154332336 13631057 29 18269552905361313455 14528608 73 18343582953864105583 14790565 3 18338803428268782173 15131766 46 15070333656374957302 15927050 60 17619632818321300012 1601671 61 18408884040111625468 18681886 176 18270394013658392673 19377110 9 18334856074335013545 20567600 347 18335986393932423978 20691752 17 17242185547555810642 21033648 29 18058999714107140208 21054139 6 18338793524316648079 21267235 1 18341899645276550983 21344244 181 17560817523654142750 21421861 104 17969213430836260963 21521721 280 18201724015051066440 21781051 124 18115327651569363026 22224240 67 18335698368882108664 22956985 138 17681258980996666834 23402539 116 18412259558358116789 23536379 177 16056886822809044497 23559900 14 14979947091110113867 23569914 152 16763945101376262365 23569914 2 15622525720761293065 23569917 315 18333455348177918394 239999 70 17988928872612618716 300161 21 18412540982280236973 3178227 256 18336277833074629577 34797466 226 16917069992445535361 34934 24 18412542111424528415 350125 39 18266177236616614370 38695281 34 18202285809537498527 4072396 5 18260258651423447498 4325135 7 18186800279592812541 4340502 62 16732986414217668243 4461854 278 17986965244332480751 469060 322 18337965493002982793 474229 33 18408322215566288154 5104073 3 18265619776127036569 5486654 2 18410575110443451687 57527295 17 17342412638920835726 5758199 1 18411139147039579433 59755656 215 18272094881243365326 59755656 520 18411130368453909326 7495541 125 12535339134285707791 8863177 126 11958859712150274781 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 486.4 15.52 2.39 1.03 5.57 2.13 0.06 -5.96 -0.48 -0.5 0.17 -1.02 0.28 -0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1078.151 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 264 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.19 10 0.2 11 0.72 14 0.12 15 -0.02 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.19 25 -0.15 3 -0.48 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.59 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.71 6 -0.18 7 -0.33 8 0.48 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 5 acceptor 3 9 12 13 hydrophobe 5 3 6 8 10 11 rings 5 4 5 6 7 10 rings 6 14 16 17 22 23 25 rings 6 15 18 19 20 21 24 rings 25 0 0 0 0 0 0 0 1 1