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1.6093 -1.9404 -3.3074 -2.2293 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039654CF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 120.6526 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.836 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11285246 1 16769617640719063388 11421498 54 17317615627140307699 11513181 2 17414687931307362375 11578080 2 16628840818916276218 11582403 64 17389706013500940194 12156800 1 18269825579606650016 13383661 66 16341770328589275127 13726171 33 18263945331318674545 14251757 17 17986412180532729812 14918310 93 11717740745835887755 15975801 100 17968648449611124677 16114785 44 15540310129583534129 17809404 112 17701228388499879485 17980427 23 17824821144413326264 20764821 26 18341046432558780555 23419403 2 16342590629041467288 24941158 1 15625385795096317298 3052486 1 18341322314775707762 35225 105 17550350344924393015 469060 322 17100823558229355490 57527358 35 16877933954608624235 5895379 119 18341606040389433062 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 783.36 8.29 5.02 4.08 5.77 1.27 -0.75 -2.61 -1.49 2.86 0.67 -4.96 -1.06 -2.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1693.674 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 432.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 63 6 83 43 9 54 71 19 85 49 84 86 39 37 70 81 24 16 38 77 69 7 53 21 76 28 33 57 59 27 45 75 40 56 82 4 55 35 2 61 44 31 73 65 36 62 67 25 68 20 22 3 60 34 80 48 46 74 13 15 58 66 23 47 5 72 52 30 8 12 42 14 10 17 32 51 79 26 50 18 29 11 64 41 78 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 49 1 -0.19 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.56 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.19 39 -0.15 4 -0.68 40 -0.15 5 -0.66 6 -0.81 66 0.15 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.4 75 0.15 76 0.15 77 0.15 78 0.15 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 33 34 rings 6 19 21 28 30 32 35 rings 6 31 36 37 38 39 40 rings 40 3 3 0 0 0 0 0 1 1