16001362 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 8 8 8 8 7 7 7 7 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 3 -1 8 1 1 2 3 4 5 5 5 6 6 7 7 7 8 9 9 9 10 11 12 12 13 14 14 16 17 17 18 19 19 20 20 21 21 22 23 24 24 24 15 23 8 8 12 15 26 10 13 11 23 30 16 10 11 14 15 17 13 19 20 16 25 18 18 27 28 21 29 22 31 22 32 33 24 34 35 36 2 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 2 2 1 1 2 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 0.3639 -2.3247 -5.1179 -3.3262 2.4889 1.302 -0.7393 -3.8792 -0.9155 0.5454 -1.5072 3.298 2.6912 -1.6999 1.1164 -3.079 -2.8863 -3.6723 4.6847 3.4984 5.4783 4.8861 -1.1759 -0.03 -1.214 2.9304 -3.4235 -4.7436 5.153 0.2604 3.0511 6.5577 5.5048 0.4801 -0.4073 0.6772 0.3069 -3.9655 2.2815 3.5168 0.4029 0.446 -2.2447 2.3972 0.1774 0.3221 -1.0776 0.5181 0.5513 1.3291 0.3334 1.2253 -1.1813 -0.0298 0.6107 0.6806 0.7391 0.7747 -3.5695 -4.5447 2.2965 0.3997 -2.1118 -0.1475 0.5865 -2.1129 0.707 0.8125 0.8745 -4.4198 -5.5687 -4.3698 2.6078 -0.3336 -0.3973 -0.1092 1.7265 -0.8126 -0.0487 -0.2329 0.0419 0.2351 -0.0928 0.5936 -0.6618 -0.004 1.6443 -0.185 -0.2737 -0.3196 0.7289 -1.7965 -0.4093 -1.6712 -0.1655 -0.0642 0.1039 2.6414 -0.3859 -0.462 1.7091 0.0839 -2.7872 -0.3139 -2.5583 0.8951 -0.1341 -0.8799 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F4295200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.2643 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.935 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18270977764824211393 10411042 1 17762055841038527567 107951 10 18341618100668241351 11370993 70 18412546492227711318 11796584 16 18341898477130271502 12173636 292 18410285896173226285 12236239 1 17749104491368034481 12500047 106 18412824698760436238 12553582 1 17832141997594972955 12714826 92 17985841560052839734 12788726 201 17972043805578559522 13540713 5 17840856384176914357 13617811 41 18335980973883663383 14251757 5 18339088205900581460 15042514 8 18192719062576397867 15463212 79 18187922923808845698 15664445 248 16825594198247832541 15842332 3 17822834473088929170 16752209 62 18337942493700226351 167882 2 18121218675798557871 16988056 13 16316662611065568541 18785283 64 17902794059595642539 20642791 178 18121777227568500035 21065201 7 18343018934833125074 23175994 123 17132122376289467736 23366157 5 17829041023149680075 23557571 272 17981599682894779440 23559900 14 18130514067965138860 298252 57 18261116244327774169 312425 83 18191615080092941380 3298306 158 18201719509783730446 4015057 19 16845569850897868384 458136 41 18196376905849157345 474 4 17022907856554321156 5104073 3 15719964665328975552 5385378 56 18123760759862251121 57527295 17 17060058069386285565 602551 16 18268708480077279474 633830 44 17095250245952745300 81228 2 17839448231445513395 9981440 41 18336268934129011617 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 450.51 9.48 3.97 1.42 6.85 5.17 -0.58 -6.49 2.79 -6.42 0.57 1.7 -0.33 -0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 989.228 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 240.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 3 5 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.57 10 0.36 11 0.12 12 0.12 13 0.18 14 -0.15 15 0.63 16 0.13 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.57 24 0.06 25 0.15 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.52 30 0.37 31 0.15 32 0.15 33 0.15 4 -0.52 5 -0.55 6 -0.63 7 -0.55 8 0.91 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 6 12 13 19 20 21 22 rings 6 5 6 10 12 13 15 rings 6 9 11 14 16 17 18 rings 24 0 0 0 0 0 0 0 1 8