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ncbi.nlm.nih.gov 2011.09.13 032FA7BE00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 62.1597 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.825 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17979330265220159314 1100329 8 17689712391362598847 11070050 100 18131636677209699544 11115154 58 16692980928523357655 12202916 173 17967806206972524867 12422481 6 18262785286305089458 12788726 201 17402344062101521734 12839892 36 18408322215619055329 12930653 34 18340202977822311389 138480 1 17547835371005625110 14020679 6 17631438146209719720 14363568 33 18054804879025038223 14444916 359 18412266126159638582 14863182 85 18262541254631868525 14866123 147 18338782529553797978 15420108 30 18272368685282345735 15475509 84 17326058850166002499 15775530 1 17467049874751423436 16728300 4 17823399651919816067 17818456 19 17762056940417877174 17913733 40 18343294838746876728 19591789 44 18338229367645935830 1979834 28 18263105291612903449 20028762 73 18199463449330767895 20101258 96 17045973128103583414 20739085 24 18334021570647323324 21202864 24 18266452286211415456 21304303 172 17764586921268849254 229767 44 18265329693408383234 23559900 14 17826523162463666333 238918 7 18410293618603811810 4015057 19 17473521578659543653 4403749 210 18263627602227911316 5047190 48 18337113496339971030 5171179 24 18122058698239667655 563151 74 18271242699940374425 58807428 26 18412545435428197380 5969126 39 8069761693394662424 6442390 28 18411702101841823196 79837 15 18266741474770522770 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 517.23 9.93 6.02 1.66 0.06 9.83 0.23 -8.12 7.82 -2.92 -0.77 1.12 -1.15 1.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1090.684 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 286.7 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 102 109 47 49 84 112 26 6 77 88 85 107 86 48 97 36 81 71 93 40 94 75 32 24 59 95 30 57 83 110 41 111 72 60 29 62 39 67 82 87 105 38 34 35 61 91 50 14 22 51 58 101 68 99 54 106 65 74 96 90 78 66 64 100 70 63 13 98 69 27 17 21 42 2 103 76 31 11 79 37 80 10 33 16 44 53 12 25 56 52 18 23 89 46 19 43 55 28 15 73 45 4 8 7 92 108 5 9 104 3 20 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.56 10 0.5 11 0.28 12 0.28 13 0.3 14 0.62 15 0.12 16 -0.11 17 0.09 18 0.54 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.01 25 -0.15 26 -0.15 27 -0.15 28 0.45 3 -0.28 4 -0.57 41 0.37 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.96 50 0.15 51 0.15 6 -0.73 7 -0.54 8 0.5 9 0.5 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 1 7 donor 5 3 17 20 23 24 rings 6 1 5 8 9 11 12 rings 6 19 21 22 25 26 27 rings 27 0 0 0 1 0 1 0 1 4