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-2.1315 -1.8174 -2.154 1.4678 1.4974 -1.9799 -2.8366 -2.4529 2.2402 2.5639 1.684 -1.5383 -0.5593 -0.1376 -1.3354 -0.5936 0.6219 1.6831 -1.637 -2.6132 -1.9397 -0.3577 -1.3486 -0.075 2.881 2.1846 2.2839 0.3207 -0.7736 0.9626 1.4439 2.4315 1.1581 0.5595 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00011DD200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 139.0246 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.679 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17489583480893712210 10675989 125 16615336170576091529 11578080 2 15287355247525920957 11646440 116 15913334614714646787 12107183 9 17836370341251931882 12166972 35 18040156231916414244 12236239 1 18407761438723958808 12422481 6 18131074779301575966 12596602 18 18334575741455574162 12616971 3 18261112984531875508 12633257 1 18060422395800260217 12788726 201 17417823815763003176 13140716 1 17845362430949154550 13224815 77 18273496783932206565 13533116 47 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18195557915077867265 23559900 14 18342729745705157361 23569914 152 15943389601962695311 23569943 247 16662035933778363706 2838139 119 10952052255712726026 3004659 81 18341057358855030326 3411729 13 16987422313269874608 34797466 226 16153710972002152732 350125 39 18343580746388377240 3633792 109 18114168732460006727 3680242 22 18272378529199246954 392239 28 18412270527699394075 4073 2 18190745425733627866 4340502 62 18260547844678064978 439807 62 18335984250928229987 460360 51 18197225745372790437 46194498 28 17240482546332234076 465052 167 18412830196213170990 5104073 3 18131349747413448243 513202 73 17968658216345577997 6086070 43 17560218298559620285 7495541 125 18342457062521064304 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 632.1 15.05 2.44 1.62 2.57 0.48 -0.11 4.72 4.31 -1.33 0.09 0.46 -0.18 -1.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1330.838 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 352.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.68 14 0.14 18 -0.29 20 0.28 5 0.14 50 0.15 8 -0.28 81 0.4 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 1 donor 3 12 28 29 hydrophobe 6 2 3 4 6 7 10 rings 6 2 3 5 8 14 18 rings 6 4 6 12 15 20 23 rings 6 5 8 9 11 13 16 rings 6 9 11 19 24 25 26 rings 31 10 10 0 0 0 0 0 1 1