197183 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 34 35 36 37 38 39 40 41 8 8 6 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 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 10 40 11 41 4 5 18 19 6 20 21 7 22 23 8 24 25 10 11 16 26 27 12 13 14 13 14 15 28 29 30 31 17 32 33 34 35 36 37 38 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 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 32 33 34 35 36 37 38 39 40 41 -0.2084 -0.2071 2.1633 3.6463 1.2766 4.5345 -0.1876 6.0165 -2.8858 -0.8536 -0.8529 -4.3345 -2.2087 -2.2081 -4.5579 6.9022 -6.0349 1.9588 1.9268 3.858 3.8831 1.5227 1.5074 4.3073 4.3126 6.2555 6.2394 -4.8271 -4.8244 -2.7313 -2.737 -4.0609 -4.1013 7.9575 6.711 6.7265 -6.5129 -6.5567 -6.1614 0.7494 -0.8355 -2.5118 2.2228 -0.0047 -0.1005 -0.2024 0.1305 -0.1454 0.0681 -0.0401 -1.312 1.0734 0.0165 -1.259 1.1262 0.2579 0.331 0.3494 0.9744 -0.7569 -1.088 0.6436 -1.1374 0.5736 1.1102 -0.6241 -0.9178 0.8098 -0.9166 0.8091 -2.1713 2.0762 1.186 -0.5527 0.2802 1.3244 -0.412 1.1764 -0.5767 0.52 -2.3868 2.9642 -0.499 -1.2597 -0.0062 -0.3693 -1.2375 0.8543 -0.8844 0.4856 -0.2335 -0.532 -0.9156 0.1161 -0.2053 -0.5888 1.6167 1.693 1.9657 0.4453 0.7566 -0.7967 -1.1397 -1.7554 -1.9796 1.2922 1.6187 0.0702 -0.2902 -0.1869 -0.4645 0.0727 -0.6085 1.9248 2.1977 1.4072 2.1112 2.4775 1.431 1.7044 3.0393 -0.4147 -1.2224 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003023F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 24.4685 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 13686005545255697866 106641 1 18340210782135818195 11132069 177 18410858750373921335 117890 112 17060341820853717346 11796584 16 15719397244097373403 12236239 1 16877942728920653700 12633257 1 18271523186699579896 13140716 1 18192446366591227439 13257819 101 15554453942310528689 13288520 33 14634868647881837163 13540713 4 18046912567844534679 13540713 5 18048326836140009559 13668630 136 15068613856774421600 14341114 176 18409161109491088016 15048467 5 16988846068240393457 15209294 21 17988373576718069657 16945 1 18335719234365982895 17834072 8 11312053244692561850 17870717 6 8574433192341956208 1813 80 16515685486551761678 187816 3 9871750199774416534 19784866 240 14779553378369454602 200 152 14273450367064886684 20526848 3 15985391079160143880 20645477 56 18340758296029433972 20735858 18 18410863166075210955 21637258 2 15502657139131033321 22182313 1 18118975693874206095 22224240 67 18343304764896332507 2297311 6 18335707109741884540 23379529 103 11676892167200036849 23402539 116 18339910597664465798 23845131 108 17402055491602331569 25147074 1 18120947354382667063 26918003 58 16805319989657651397 2748010 2 17974862670604253111 2838139 119 15626223485718365281 2916195 48 17418379082082871227 300161 21 13110956540539744396 33382 64 15068624889643746929 465052 167 16371021723034049891 5104073 3 18265057018687578920 58807428 26 18410016524309425463 69474 34 18413105091094827456 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 338.11 13.97 1.56 1.46 15.39 0.73 -0.21 12.48 1.2 -0.63 0.21 -0.65 -0.63 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 672.476 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 201.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 41 42 50 33 10 28 40 36 45 8 29 16 32 52 25 18 35 48 14 30 46 34 31 21 2 13 24 9 38 27 23 49 17 22 39 51 20 44 3 12 19 7 47 26 11 4 15 43 6 37 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.53 10 0.08 11 0.08 12 0.14 13 -0.15 14 -0.15 2 -0.53 30 0.15 31 0.15 40 0.45 41 0.45 5 0.14 7 -0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 16 hydrophobe 1 17 hydrophobe 1 2 donor 5 3 4 5 6 8 hydrophobe 6 7 9 10 11 13 14 rings 17 0 0 0 0 0 0 0 1 10