7118 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 6 7 8 8 9 10 10 11 11 11 12 12 12 5 11 7 12 10 24 6 8 10 6 7 13 9 9 14 15 16 17 18 19 20 21 22 23 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 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 -1.4729 -2.3697 3.7574 1.6662 -0.5971 0.7597 -1.0471 1.216 -0.1406 3.1166 -1.7185 -3.17 1.1054 1.9126 -0.4841 3.597 3.2631 -0.7949 -2.1406 -2.4408 -2.8139 -3.1595 -4.1983 4.697 1.6459 -0.8167 0.4644 -0.2209 0.6231 0.8192 -0.613 -1.4569 -1.6529 -0.0111 2.5201 -1.3011 1.785 -2.2743 -2.6181 -0.9451 0.72 3.0233 1.9672 3.2767 -2.2817 -0.5949 -1.4047 0.5888 -0.4394 0.4851 0.6153 -0.2864 -0.2338 -0.4922 0.2304 0.1779 0.4363 -0.5622 0.6605 -0.5916 -0.853 0.344 0.7987 -0.874 -1.3649 0.9639 1.5056 0.342 -0.9229 -1.4278 -0.2345 0.3977 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001BCE00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 49.57 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.376 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11206711 2 18334299764063239781 12423570 1 11280019476086964668 13380535 21 18122359990194988478 14325111 11 18408887300534933710 14614273 12 18041835112967225269 14897335 6 18192144902246202381 15310529 11 15051466993586207830 15490181 7 17684087980947432101 16945 1 18335996353597235742 193761 8 18120655725586660587 20510252 161 18413672426489017456 20525323 117 18409449163323688819 21040471 1 18047197353766282844 21501502 16 18264489481883346666 23402539 116 18340194288976299566 23402655 69 18263062372315821247 23552423 10 18042691598123754670 2748010 2 18191313675687326102 353137 74 18260542308190803255 5084963 1 18272098209679261666 6333449 129 18340205198082344420 68250623 7 18194967339878415119 81228 2 18336841830788989649 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 229.35 4.6 2.11 0.8 2.23 0.93 -0.01 -0.21 -0.13 -1.61 0.33 -0.02 0.04 -0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 468.331 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 134.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 7 5 9 3 4 6 8 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.36 10 0.42 11 0.28 12 0.28 13 0.15 14 0.15 15 0.15 2 -0.36 24 0.4 3 -0.68 4 -0.14 5 0.08 6 -0.15 7 0.08 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 6 4 5 6 7 8 9 rings 12 0 0 0 0 0 0 0 1 1