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11476731 38 12535631574926088956 12013929 2 12757145779773425901 12013929 94 18131351935008185207 12144603 126 9511462225300423973 12236239 1 18130230350973216989 12592606 108 9007051349775561737 12664476 115 16630524029832854841 12741549 16 17167860868333070765 12838862 33 18335130994822481981 13740195 50 18343584079451693779 14251764 46 18411138039301948668 14344974 52 17489863869238590617 15064986 266 14045479833448005229 15247644 1 17313105254618244955 15301273 46 12396297067375443180 15347591 1 17973450085999313068 15684393 108 12823303373406718452 15840311 113 17530970224304068948 16992752 21 9655578521968699578 18335252 98 17489594450583148999 19301679 30 15792278295525697504 21150785 3 15195566801974845028 21403212 168 18186519900049124378 21591340 7 18410573994100211842 21792934 111 18260828220555013884 22164985 6 12895067393602922696 22224240 67 18334296469791642365 24893992 56 18412544348701284025 335352 9 18334301972557294164 3525247 94 18411980260788017234 395649 100 18201152252442484543 4325135 7 18411140234731649261 5028188 123 16057158411979172733 5381727 24 18408604768548336579 54039377 194 9583514322033550721 5470011 282 14117523138757947956 5758199 1 18411140225434969055 6081469 158 13551189991608657855 6523845 18 18260261962474272677 67123 10 17775284962747311612 9663363 56 17748543737561667237 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 643.37 36.7 1.94 1.16 23.59 1.34 -0.09 -9.38 -6.96 0.63 -0.47 0.27 -0.27 -0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1387.591 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 348.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 3 86 95 83 60 14 16 75 80 92 51 50 61 29 91 68 84 90 85 52 12 82 87 66 5 43 67 35 89 74 37 19 28 55 22 76 70 71 26 96 54 8 49 64 88 30 31 59 36 15 72 56 13 10 93 57 20 33 32 38 27 81 65 62 11 23 42 44 63 58 53 4 94 40 46 21 78 2 7 77 34 18 69 1 41 79 17 73 45 48 25 39 24 9 47 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 -0.36 13 0.37 14 0.37 15 0.37 16 0.37 17 0.27 18 0.41 19 0.28 2 -0.81 20 0.1 22 0.31 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.84 30 -0.15 31 0.47 32 0.07 33 0.48 4 -0.84 5 -0.62 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.56 8 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 cation 1 4 cation 1 7 acceptor 3 3 5 18 cation 3 5 6 31 cation 6 2 8 9 10 11 12 rings 6 20 24 25 29 30 32 rings 6 21 22 23 26 27 28 rings 6 3 4 13 14 15 16 rings 6 5 6 18 21 22 31 rings 33 0 0 0 0 0 0 0 1 1