6931336 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 32 33 8 8 6 6 6 6 6 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 1 -1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 11 11 4 5 8 17 6 18 19 7 20 21 9 22 23 9 24 25 10 11 26 27 28 12 13 14 29 15 30 16 31 16 32 33 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 8 3 11 10 26 2 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 32 33 -0.3116 -0.039 1.2229 2.5174 1.3219 3.7405 2.5472 0.021 3.8308 -1.2768 -0.1273 -2.2649 -1.4419 -3.4592 -2.6362 -3.6448 1.1462 2.6433 2.478 0.4442 1.3864 4.6493 3.6918 2.4278 2.6214 0.1635 4.6788 4.0254 -2.1311 -0.7041 -4.245 -2.7845 -4.5755 2.2203 3.1207 -0.0211 0.7767 -1.4041 0.0034 -2.1739 0.7496 -1.3741 0.0011 2.1715 0.0552 -0.7184 -0.634 -1.4075 -1.3653 -0.1556 1.0154 1.7307 -2.0263 -1.2915 0.5745 -0.1089 -2.4142 -3.1267 0.8519 -1.9257 -1.2593 0.6234 -0.7556 -0.6003 -1.971 -1.9003 -1.3932 0.6864 -0.1123 0.0956 0.5452 -0.3915 0.0575 0.4308 0.2577 0.2018 -0.1418 1.168 -0.9676 0.9574 -1.1783 -0.2156 -1.1982 1.1596 -0.4422 0.3485 1.6356 -0.1702 -1.4817 -1.0061 0.5938 1.5174 -0.1635 1.3312 2.0837 -1.7599 1.7064 -2.0949 -0.3804 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0069C38800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 36.5405 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.427 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10618630 7 18408605833837174546 11132069 177 18131063814609194122 11578080 2 17844500332429410873 11806522 49 18127406980415703351 12119455 92 11959734828441618259 12553582 1 18412543215014858614 13132413 78 18343309188354113465 13583140 156 13614231560160419199 15375462 189 18341899609925321842 15906896 17 17769363925181150693 16945 1 18268422623780083873 1813 80 18339098041417894358 18186145 218 16443065001861356566 19422 9 18202007637479983922 200 152 18187361013290588658 20361792 2 18411411830360711735 20645477 70 18046895263543072623 20871998 184 18127413345456840429 21061003 4 18334296504473250963 21296965 67 18409727361351128885 21339142 126 18340484448360811338 21501502 16 18190185577321366400 22112679 90 18059028262163892677 22445834 79 18200316649042335851 2255824 54 18124034799654349837 232386 152 17274265083765755559 23388829 49 18412269457930679628 23402539 116 18260827077634348282 23419403 2 14575663232175634603 23463225 33 18343024388829934246 23526113 38 17458893929445387139 23557571 272 18341055103807406294 23598291 2 18057611073575331149 25610 137 18261398844960286974 2748010 2 18338780243945121420 34934 24 18410856516917145617 6992083 37 18130515184145127515 7364860 26 18054506078276310065 77492 1 17987807426644877523 81228 2 18189895309908778248 83771 10 18409450288626290859 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 317.53 6.17 2.52 1.07 1.16 1.7 -0.11 -3.91 0.29 0.49 -0.13 -0.68 0.06 -0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 664.941 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 177.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 8 9 3 6 2 11 5 7 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.9 10 -0.14 11 0.91 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 2 -0.9 29 0.15 30 0.15 31 0.15 32 0.15 33 0.15 8 0.04 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 3 1 2 11 anion 6 10 12 13 14 15 16 rings 6 3 4 5 6 7 9 rings 16 1 1 0 0 0 0 0 1 1