24764436 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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 16 3 6 4 8 21 5 16 7 9 8 9 10 11 12 17 13 18 14 19 16 20 15 22 15 23 25 24 1 1 1 1 1 2 2 1 1 1 2 2 1 2 1 1 1 2 1 1 1 2 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 1.0244 3.803 -0.3632 5.0143 -0.7767 1.4042 -2.1773 2.7657 0.2947 -2.6258 -3.0897 3.3384 -3.9867 -4.4506 -4.899 4.7241 0.2683 -1.9411 -2.7704 2.8366 3.7599 -4.3365 -5.1612 5.5343 -5.9585 1.5367 0.7395 1.6082 0.1677 0.3588 0.2555 0.0478 -0.1319 -0.535 -1.217 1.0104 -1.3591 -1.519 0.7082 -0.5565 -1.1142 -1.5967 -1.985 2.0021 -2.3004 1.7341 -2.5029 1.4567 -1.8167 -0.7916 -0.2816 -0.1248 -0.2997 -0.0147 -0.0691 -0.0422 -0.0163 0.0344 0.101 -0.3971 0.416 0.2642 -0.3461 0.467 0.086 0.2231 0.3037 -0.7478 0.7274 0.4376 -0.3102 -0.6448 0.8051 0.3562 0.1257 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0179E01400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 24.4652 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 250 17490149712138928545 10616163 171 18341895237712502671 10680689 15 17531246145470852965 11046707 91 18412260640631573467 11287383 113 15357987792915609132 11401426 45 18335417967562767249 11806522 49 18336263526169086558 12107183 9 17692818081723297690 12236239 1 18410294704918853041 12251169 10 18343866623595484733 124424 183 17060616698797584601 13167823 11 18411698785589247314 13288520 33 18411983550500077967 13675066 3 17561361777197405990 13690532 89 18407759239747987611 13760787 5 17967257506802764956 13862211 1 18335134289115327306 14123238 8 18342458144599439671 14252887 29 18060146414271558350 15196674 1 18410855451633497550 15242433 33 18409168809470735406 15375462 189 18260543403054029738 17804303 29 18201439198848170929 17834072 33 18411983597929412428 1813 80 17822021869175796070 18186145 218 16226050019573758756 19141452 34 18413389834947377727 19422 9 18409732875967759301 19489759 90 16558751187746937315 200 152 18412261739837311227 20279233 1 16200439078469921285 20281475 54 18409726257618328398 20645477 70 18335420119705905602 21267235 1 18410301310626377811 22094290 60 16081365233219755943 221490 88 18044944712276307187 22485316 2 18409728447872320754 22646028 1 18410854369322643091 22646028 28 18409165523767999911 22854114 59 11887956548916814515 2297311 6 17774735207070697044 23402539 116 17989200435406274709 23559900 14 18272643584373612392 26918003 58 17917991663564131659 2871803 45 18113894932004239330 300161 21 18411411813149005520 42 15 18413390929762942483 4214541 1 18412545379683475177 5104073 3 18413388756425056643 559249 180 18337104567124224019 573450 72 18342735196108001827 77779 3 18413108363806477442 83771 10 18335135384368540684 9709674 26 18410581669107127606 9981440 41 17255681318432626953 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 308.46 10.95 1.48 0.66 3.24 0.04 -0.02 2.59 -0.82 -0.35 0.08 -0.15 0.02 -0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 687.446 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 165.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 8 7 2 4 6 3 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 25 1 -0.02 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.14 17 0.15 18 0.15 19 0.15 2 0.3 20 0.15 21 0.27 22 0.15 23 0.15 24 0.15 25 0.15 3 -0.41 4 -0.71 5 0.23 6 0.14 7 0.05 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 2 donor 1 3 acceptor 1 4 acceptor 5 1 3 5 6 9 rings 5 2 4 8 12 16 rings 6 7 10 11 13 14 15 rings 16 0 0 0 0 0 0 0 1 3