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2.1024 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 036331E500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 123.7589 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.75 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18198915901399536849 11062273 19 18410016554743481262 11093857 51 17753065065622442717 11331351 85 18124029027593233775 13835254 42 18122339069847867354 14068700 686 17690849278064907131 14150022 121 18048019780945453650 15400415 2 17689433107099329609 15484559 13 18127702745007292420 16988056 13 18341059600253654093 17980427 26 18124020484612872351 21304303 172 17976540516548048202 21344244 78 18263915554247108146 21968339 14 18409447024493454623 3534868 343 18118697512716411902 376196 1 17836085945692119631 3882209 13 18266165154572852897 4015057 19 18334017168828675923 44280117 145 17474110900488810862 44317340 157 18335987549858881975 4760202 170 18265314168024884733 5109719 28 18050013487383121923 6086070 43 18337384925693962999 6371380 46 18050010184084603988 6700243 42 17556318180064783079 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 760.18 13.65 10.8 1.9 40.96 18.86 1.07 -10.34 3.42 -15.8 -5.33 -1.78 -0.89 -1.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1602.441 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 424.4 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 1 63 89 33 73 23 29 94 14 74 7 51 68 79 62 15 69 58 13 37 18 65 45 53 43 44 57 87 30 42 80 52 46 39 88 27 67 56 70 17 6 31 82 40 2 38 20 91 47 72 60 61 90 48 32 76 78 77 11 25 9 24 49 55 71 19 64 83 36 12 41 22 10 59 86 21 50 84 75 54 66 34 16 85 95 92 5 4 35 3 81 8 26 28 93 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.18 10 0.06 16 0.28 18 0.3 19 0.3 2 -0.36 20 0.3 21 0.57 23 0.54 24 0.09 25 0.08 26 0.12 27 0.28 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.3 33 0.54 34 0.09 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.18 4 -0.57 5 -0.68 6 -0.57 61 0.37 67 0.15 68 0.15 69 0.15 7 -0.66 73 0.4 74 0.15 75 0.15 76 0.15 77 0.15 8 -0.55 9 -0.66 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 8 donor 6 10 12 13 14 15 17 rings 6 24 25 26 29 30 31 rings 6 34 35 36 37 38 39 rings 39 3 3 0 0 0 0 0 1 3