22206 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 30 31 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 15 15 15 14 7 11 25 11 12 11 14 12 13 28 12 14 8 9 10 16 17 18 19 20 21 22 23 24 15 26 27 29 30 31 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 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 25 26 27 28 29 30 31 2.2545 -1.9041 0.1332 0.0875 2.2019 2.188 -2.6819 -4.1751 -2.3359 -2.3464 -0.523 1.472 1.5749 1.4292 2.6252 -4.4402 -4.7978 -4.4437 -1.3494 -2.3892 -3.0512 -2.4133 -3.0582 -1.3563 -2.3813 0.9524 0.9302 3.2121 3.2553 3.2785 2.1503 -3.5909 -0.911 0.2513 -2.1478 1.3565 -0.9878 0.3147 -0.0327 1.1278 1.1274 -0.9362 0.1481 2.6412 -2.0957 3.735 -0.6248 0.8688 -0.6265 1.5961 0.5076 1.9496 0.5072 1.9534 1.5885 -1.8052 2.7615 2.7545 1.2742 3.66 3.6695 4.721 0.0008 0.0012 -0.0024 0.0023 -0.0058 -0.0012 0.0009 0.0039 1.2526 -1.2551 0.0005 -0.003 -0.008 0.0016 0.0117 0.8877 0.0044 -0.8775 1.2308 2.1554 1.3816 -2.157 -1.3755 -1.2444 0.0035 -0.9019 0.871 -0.0081 0.9045 -0.8651 0.0107 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000056BE00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 43.6159 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.488 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18410292549035168220 14250199 8 18412258415986239925 14648413 74 18408323276386254755 14817 1 9101151264983075792 15042514 8 17111850925706619890 15775835 57 18118683459456383069 16945 1 18410575054672375239 1741750 31 17908706472884012136 17841504 4 18264774259694994387 20510252 161 17620763116337171272 20559304 39 18340770351369631027 20671657 1 18412270540283310070 20671657 53 18125439709369255935 20711985 344 17183615499457830682 21041028 32 17833285124614990273 21130352 189 18049717425742925167 21524375 3 18118961636129766896 21639500 275 18410000031782000637 2255824 54 18413393128744162494 2748010 2 18119541082804697782 3071541 12 18412269441040648998 3091708 16 9256585534767602898 31174 14 18335147449353525409 4175511 71 18052270496026850538 458136 41 18265633132794954817 68521 5 17618506480675640878 6992083 37 17697046829482410057 7364860 26 18411419501182741350 81228 2 17255399319616702338 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 285.66 5.28 4.13 0.82 4.54 1.75 0 0.06 0 -6.11 -0.01 0.55 0.21 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 562.468 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 169.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 20 28 32 15 29 31 23 33 19 18 17 4 6 13 9 26 30 5 16 22 12 14 8 24 27 11 7 10 3 21 2 25 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 13 1 -0.18 11 0.72 12 0.72 13 0.37 14 0.8 2 -0.87 25 0.4 28 0.4 3 -0.62 4 -0.62 5 -0.87 6 -0.62 7 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 2 donor 1 5 donor 4 2 3 4 11 cation 4 3 5 6 12 cation 4 7 8 9 10 hydrophobe 6 3 4 6 11 12 14 rings 15 0 0 0 0 0 0 0 1 9