69582196 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 10 5 11 13 5 6 7 8 9 14 15 16 17 18 19 20 21 22 10 23 12 12 24 13 1 2 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 -2.1122 0.4523 -4.3044 2.5139 0.9794 2.9862 2.9857 3.2279 0.2245 -1.1606 -0.8972 -1.74 -3.1556 4.0806 2.6193 2.6377 4.08 2.6365 2.6191 4.318 2.9583 2.9577 0.6868 -1.2848 -2.3728 1.3529 0.7009 0.01 0.108 -0.7492 -0.7504 1.3807 -1.0539 -0.9301 1.4337 0.3338 0.5365 -0.7983 -1.7811 -0.2528 -0.7993 -0.2551 -1.7824 1.2654 1.9701 1.9692 -2.0354 2.4486 -0.0003 -0.0006 0.0009 0.0002 -0.0003 -1.2586 1.2585 0.0012 -0.0001 -0.0002 -0.0007 -0.0003 0.0004 -1.3027 -1.2845 -2.1721 1.3032 2.1723 1.2831 0.0015 -0.8831 0.8859 0 -0.0009 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0425BD7400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 32.9897 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18408879620701021896 11132069 177 18413102866269431145 12032990 46 18412272722416879079 12251169 10 18335973195433964058 12382932 28 18341894125272995442 12932764 1 17822286886027608494 13214271 11 18199743812042479228 13296908 3 18341336685905240902 13380535 76 18341610395776447639 13538477 17 18259982678125847474 14144814 61 18408604738525471257 14325111 11 18410856576993887969 14911166 2 18411987927129729613 14993402 34 18408888417047264573 15219456 202 18130514118982578294 15669948 3 18338794619132219246 15775835 57 18187083962040177784 16945 1 18338516343874157700 17846911 113 18341886364404287041 18186145 218 18340487764197136581 18522853 295 18410013191519727234 19026448 4 15841545267449322413 19026448 5 15791738494522932945 193761 8 17906172102897697221 20201158 50 18130794425670227206 20279233 1 17988926678010995694 20559304 39 18188204283043063482 20645476 183 17531827816770434358 20645477 70 17346324760683513670 20715346 28 17917715755028761622 20871998 184 18129384963353661247 21501502 16 18265047118645419405 2334 1 18194401332071328537 23402539 116 18271511014593373581 23402655 69 18195793087130108829 23463225 33 18334007259700319818 23552423 10 18043532926308197572 23557571 272 18198634413405197694 23559900 14 18343025484885098622 2748010 2 18267865171426947469 3248919 1 17989207044775146818 369184 2 18114175341612438432 528886 8 18412541020154305379 69090 78 18343295968597438991 7364860 26 18411697648208728578 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 259.44 6.14 1.82 0.86 1.35 0.57 0 -0.75 0 0.73 0 -0.75 0.21 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 526.48 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 152.2 Conformer RMSD 7 2012.05.21 0.4 Diverse Conformer ID List 6 2012.05.21 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.18 10 0.18 11 0.16 12 0.07 13 0.48 2 -0.62 23 0.15 24 0.15 3 -0.56 4 0.14 5 0.17 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 acceptor 4 4 6 7 8 hydrophobe 6 2 5 9 10 11 12 rings 13 0 0 0 0 0 0 0 1 1