5426 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 12 13 13 14 16 16 17 17 18 18 19 10 11 12 15 7 11 12 10 15 25 8 10 20 9 21 22 15 23 24 13 14 14 16 17 18 26 19 27 19 28 29 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 7 5 8 10 20 3 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 -1.3627 0.9379 0.0584 -5.3111 0.077 -3.3101 -1.3347 -1.9692 -3.4598 -1.9655 1.0469 0.6093 2.3248 2.0603 -4.1199 3.6128 3.07 4.6522 4.3834 -1.4921 -1.5129 -1.8238 -3.6513 -3.9287 -3.7549 3.8197 2.8637 5.6832 5.2109 -0.0566 2.5651 -1.9761 -0.5033 0.3778 -0.2925 0.6544 0.0997 0.3851 0.0514 1.3548 -0.8932 0.6439 -0.7154 -0.1933 1.1348 -1.6556 0.2004 -1.1813 1.739 0.5551 -0.9831 1.4639 -0.0552 -0.6702 2.1966 -2.7177 0.5416 -1.8857 -2.1582 -0.028 0.2363 0.1689 0.1191 -0.9555 0.1522 1.4171 1.4006 -1.0905 0.036 0.167 0.0405 0.1197 0.1717 -0.0207 0.1417 0.0009 0.0812 0.0998 2.304 1.5052 1.4138 2.2873 -1.7877 -0.0829 0.203 -0.0453 0.0959 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000153200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 46.1967 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.69 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11471102 20 18408042922712382880 12236239 1 17918276454529836369 13140716 1 18193271030408914688 13581323 91 16558751204478439297 13862211 1 18337108969782389114 13965767 371 16768770995138229073 14386348 63 17530969085588705867 15309172 13 18409169913129708962 15375462 189 18131627872589928640 15375462 478 18059580169914690713 15848702 151 18130514024124240566 16945 1 18409164407751567288 17844478 74 17821447941438940004 1813 80 18271259218194158420 18175812 5 17531252798280248787 18186145 218 18413386532059322934 18785283 64 17898857009004528396 19422 9 17988925552439394287 200 152 18341891892327760401 20279233 1 17458348537007009834 20344682 1 17530682108764371711 20645477 70 18334293128719042882 21267235 1 18411989031485210350 22094290 60 16226047764694693101 23175994 123 18114187414565424292 23402539 116 18271522014252375808 23557571 272 16732979795472436108 23559900 14 16153704276633714122 2748010 2 18192704554213451068 3286 77 18333453161922382821 465052 167 18342746251591490847 474 4 17914041256089113392 5104073 3 18412266095008048769 77492 1 17846498140576878393 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 357.57 8.82 1.59 1.12 2.15 0.28 0.26 -1.49 -0.71 -1.36 -0.07 1.15 0 -0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 795.302 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 188.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 8 4 6 5 3 7 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.57 10 0.57 11 0.54 12 0.54 13 0.09 14 0.09 15 0.57 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 25 0.37 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 4 -0.57 5 -0.42 6 -0.49 7 0.36 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 5 11 12 13 14 rings 6 13 14 16 17 18 19 rings 6 6 7 8 9 10 15 rings 19 1 0 1 0 0 0 0 1 3