636970 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 5 5 6 7 8 8 10 10 11 11 12 13 13 14 9 13 6 7 16 9 14 5 6 8 7 9 10 15 11 17 12 18 12 19 20 14 21 22 1 1 1 1 1 2 1 1 1 2 2 1 2 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 -3.0952 1.3303 -1.9814 0.8704 -0.3497 1.9088 -0.0342 1.1919 -1.7227 3.2582 2.5373 3.5529 -4.1172 -3.3495 -0.6405 1.8401 0.421 4.0495 2.7915 4.5912 -5.1939 -3.7414 -1.1383 -2.0753 1.1946 0.1077 -0.6246 -0.826 -1.9638 1.4796 -0.0995 -0.455 1.8655 0.9114 0.239 1.3847 -2.8592 -2.948 2.244 -1.197 2.9221 1.2334 0.1485 2.3928 0.0003 0.0001 -0.0007 -0.0005 -0.001 0.0001 -0.0007 -0.0006 -0.0003 0.0009 0 0.0008 0.0016 0 -0.0004 0.0007 -0.0011 0.0015 -0.0001 0.0014 0.0026 -0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009B82A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 20.2706 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.538 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 228 18269562649823917585 10608611 8 18336262358312762333 10967382 1 18410575067483216229 10980938 120 18410293579642702698 11132069 177 18409161134285030193 11471102 20 18410852135828814564 13380535 76 18409166636064439275 13922767 16 18412258428644444280 14144814 61 18410292484663445169 14251717 144 18411132524379194455 14325111 11 18410574010995224865 14415576 193 18409451383806060708 14897335 6 18412541041539516471 14911166 2 18340780281993370094 15196674 1 18410574002336724997 15219456 202 18408046208341330363 15442244 35 18123751945971836891 15536298 74 18343584027590059820 15775835 57 18342178890316071365 16945 1 18338798892619157062 17802600 8 18410285921879823597 18186145 218 18201450176478637336 193761 8 17474107601424659046 200 152 18201429303580994847 20645477 70 18341045204039859239 21267235 1 18411708672746354999 21501502 16 18410007732695473739 21524375 3 18410008879245961410 221490 88 18410020930808623738 22854114 111 18409449180551043729 23402539 116 18272362118144877340 23402655 69 18342171142427308133 23463225 33 18335136484017272992 23559900 14 18268987600974367386 25 1 18409730647037988174 2748010 2 18337958998879431534 4990 188 18059586779974568822 5104073 3 18410293626940130427 528886 8 18411414020920399386 53812653 166 18412823594779845896 57096353 35 18341889749070482351 6333272 397 18336265746740986227 69090 78 18272366528955048887 7364860 26 18269838627142541870 9709674 26 18410860953866762711 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 282 6.63 2.03 0.61 2.74 0.24 0 -1.94 0 -0.41 0 0.02 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 619.017 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 154.5 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 4 2 5 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.08 10 -0.15 11 -0.15 12 -0.15 13 -0.11 14 0.08 15 0.15 16 0.27 17 0.15 18 0.15 19 0.15 2 0.03 20 0.15 21 0.15 22 0.15 3 -0.57 6 -0.15 7 -0.3 8 -0.15 9 0.38 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 cation 1 2 donor 1 3 acceptor 5 1 3 9 13 14 rings 5 2 4 5 6 7 rings 6 4 6 8 10 11 12 rings 14 0 0 0 0 0 0 0 1 3