3163399 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 8 8 7 7 7 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 2 3 3 3 4 4 5 5 5 6 6 6 7 8 9 9 10 10 11 11 12 14 14 15 16 16 17 17 18 18 18 19 19 20 21 22 22 22 13 21 11 13 25 7 12 8 21 27 7 8 9 13 14 10 23 15 18 12 16 17 15 24 26 19 28 20 29 30 31 32 20 33 34 22 35 36 37 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 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 0.0728 -3.4608 2.1781 1.0665 -1.5351 -1.167 0.2866 -2.0221 -1.6739 -3.0389 3.0084 2.442 0.8257 -3.3872 -3.8956 4.3789 3.2735 -3.5824 5.1972 4.6455 -2.2549 -1.3573 -1.006 -4.1175 2.5949 -4.9612 -0.5328 4.8161 2.8573 -2.8535 -4.4824 -3.8347 6.2644 5.2834 -0.619 -1.9531 -0.8438 -0.6813 3.0237 -0.2613 -0.4437 1.6875 -0.7148 -0.5413 0.3822 -2.0084 -2.2052 -0.1395 -0.2458 -0.4938 0.1854 -1.1083 0.071 -0.138 -3.5888 0.1769 0.0718 2.8859 4.0859 -2.8635 0.977 -0.2046 -1.2502 1.7753 0.151 -0.215 -4.258 -3.6075 -3.9821 0.3401 0.1546 4.112 5.0023 4.0321 -2.556 0.261 -1.7237 0.8431 0.0128 0.0323 -0.1902 0.1248 0.1477 0.3563 -0.6069 0.6632 -1.611 0.3334 0.4492 -0.7719 1.7824 0.4788 0.3511 1.6274 0.083 -0.0867 0.0727 0.4162 -2.6483 0.6095 -0.1371 -1.7634 2.7839 0.9484 1.1029 -0.5109 0.2325 2.5027 0.7197 -0.0534 -1.0509 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0030450700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.6638 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.628 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17261357650379555093 10319926 262 18341038628772009434 11552529 35 18261663822925662586 11582403 64 17123621879980193497 11595378 159 18114466669207475872 11725454 13 17701800134012974726 12107183 9 17757260488925055426 12173636 292 18193554459242375373 12236239 1 17603586365310334723 12403259 415 17703792505449998568 12403814 3 17845929735893646031 12788726 201 18188505664850358171 12892183 10 18338222835185353354 12930653 34 18411976923608685514 13009979 54 17895202137700606842 13140716 1 18266745856148127089 13583140 156 18058997429042230386 13965767 371 17319582266948005029 14081887 123 18411416198289509395 14178342 30 18334294228114619514 14289901 80 18335425664429232402 14739800 52 18263641948125392904 14787075 74 17682406097640335884 15961568 22 18194115455281641288 18219364 16 16988836190132052122 18915476 22 16916512419521942599 200 152 16660635301872274354 20510252 161 18341618057997876545 20600515 1 18199202852490535419 20645477 70 14634864263042163634 21033648 29 17560788919319026720 21065201 7 18341336617539315434 21304303 282 18047442588420977709 21591340 35 16759725149731510584 21650355 55 18337389456642146155 22149856 69 17687489871111968057 22182313 1 17560808701943653516 2297311 6 18339372949600878310 23366157 5 17467639634359586973 23402539 116 18342451573864122439 23557571 272 18272381844834800197 23559900 14 18270131114916540334 238 59 16270503141794236780 3187 122 18266437970837881824 350125 39 17833285120863159971 469060 322 18265074512674925489 633830 44 14333135217032653800 6442390 28 17909573674384281233 6913067 236 17845924229777565671 7097593 13 17970336023802726394 77492 1 17603592949352670783 7808743 9 18337681797839064996 81228 2 18198085650071542539 84936 182 17189254894728952353 90316 7 18410577314194256433 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 426.07 8.96 3.42 1.47 7.83 3.33 -0.58 -2.04 2.73 -6.6 0.41 1.56 -0.34 0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 931.96 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 229.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 12 13 3 8 11 5 7 9 4 10 2 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.57 10 -0.14 11 0.12 12 0.18 13 0.63 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.14 19 -0.15 2 -0.57 20 -0.15 21 0.57 22 0.06 23 0.15 24 0.15 25 0.37 26 0.15 27 0.37 28 0.15 29 0.15 3 -0.55 33 0.15 34 0.15 4 -0.63 5 -0.55 6 0.09 7 0.36 8 0.12 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 6 11 12 16 17 19 20 rings 6 3 4 7 11 12 13 rings 6 6 8 9 10 14 15 rings 22 0 0 0 0 0 0 0 1 8