650823 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 16 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 7 8 8 9 9 9 10 10 13 14 14 14 12 13 8 10 11 11 12 22 6 12 13 8 9 15 16 11 17 10 18 19 20 21 14 23 24 25 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 2 7 11 17 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 2.5493 -3.3393 -1.068 0.086 1.8779 3.2501 -2.6058 -2.2736 -3.505 -4.2511 -1.0264 1.4318 3.7265 5.1478 -1.7482 -3.1782 -2.1748 -4.1683 -2.8974 -5.115 -4.5941 -0.0403 5.2906 5.523 5.7609 -1.3021 0.6796 1.6065 -0.3779 1.0645 0.9982 -1.4405 -0.267 -0.8118 0.22 0.4446 -0.0575 -0.181 -0.5757 -1.951 -2.1848 -0.5679 -1.525 -0.3164 -0.2234 1.0662 -1.3224 -1.4227 -0.8537 0.2534 -0.4331 -0.6385 0.0577 -0.4592 0.2844 0.4513 0.1459 -0.756 1.1833 0.3683 -0.3336 -0.1614 0.1137 0.1771 0.5923 -0.4215 -1.8045 1.6796 1.9496 -0.1385 0.9699 -0.8146 0.8558 -0.813 0.5451 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009EE4700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 20.1234 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.462 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18201712981332777990 114248 4 8718825388127173482 11543360 7 16081094800698960606 12032990 46 18408324393272741948 12251169 10 18131355219381176199 124424 183 18411978066222460309 12500047 106 18040988510625856527 12932764 1 15936399070204109709 13214271 11 18342457049878677623 13296908 3 18333450962756630991 14252887 29 17989211408968633686 14445660 50 17846503659673183231 14993402 34 14129059227113558858 15309172 13 17704072901757058463 15375358 24 18411416189794708751 15653759 3 18333731320825508360 17834074 16 18409732829003064078 18186145 218 16081365297375356845 18522853 276 18131067117591785304 19050596 39 18341612637632922246 200 152 17846771901734186335 20279233 1 18411139125738946047 20528008 55 18343298176115624975 20645464 45 18342745117767428551 20645477 56 17531239501325569965 20645477 70 18129936759176879390 21061003 4 18410293648747587117 22485316 2 17676202455525794226 23402539 116 18410283714187395494 23557571 272 17749667385813701980 23559900 14 18260825969458789898 26918003 58 18335419062584268595 42 15 18408044004717152238 5104073 3 18341327889944010346 8809292 202 18260832634805227210 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 265.28 9.36 1.3 0.84 4.02 0.01 -0.05 1.24 -1.58 -0.07 -0.05 -0.45 0.1 0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 539.95 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 156.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 16 9 15 13 4 11 17 8 6 18 12 10 3 14 7 1 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.08 10 0.28 11 0.57 12 0.44 13 0.2 14 0.18 2 -0.56 22 0.37 3 -0.57 4 -0.49 5 -0.34 6 -0.34 8 0.34 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 6 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 acceptor 5 1 5 6 12 13 rings 5 2 7 8 9 10 rings 14 1 0 1 0 0 0 0 1 3