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2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03633DFA00000019 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 144.1841 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.903 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319688 45 17761490288075728091 10675989 125 18268151035686317620 10985338 8 17059516062126344737 11135926 11 18341891957380478429 11136131 41 18337948012543401891 11297750 10 17970067739077231309 11763715 3 17975708194603550318 11991303 11 17540536146520742765 12422481 6 17486756494681331535 12660671 118 18201719544412195911 12788726 201 17548972712177803958 13540713 5 18202284685410880113 14068700 675 17609221156144257226 14394314 77 18124043330182359056 14784336 7 18339652140060955342 14790565 3 18200602530845915929 15351339 4 17984131845563153287 15684970 41 18051998942953043523 15790856 291 17261318518885036558 16090146 7 17323214387725062687 16114785 44 17691132955615801987 16993438 75 17335061647073516156 19319366 153 18196084671768270087 21133410 52 18340756079574296918 21796203 349 17762380991758685563 22956985 138 18408885101068651249 3418910 222 18194399988623090026 49967989 163 17328591026114904676 6058803 2 18271815601517370721 6669772 16 18196373838620100325 6673363 416 18050863118126080702 6700243 42 17267808472410098910 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 782.22 12.01 10.36 1.86 20.37 12.56 0.05 -7.96 0.27 -20.01 3.46 -0.25 0.95 -3.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1681.589 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 438.6 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 25 68 35 48 18 14 5 88 43 47 15 17 41 63 107 31 84 10 30 12 71 82 86 24 103 29 7 78 8 58 57 23 99 28 49 6 101 89 90 93 51 94 39 40 9 83 85 16 108 32 70 67 64 27 104 34 55 22 54 102 53 1 56 81 33 98 110 92 36 13 61 69 2 111 105 21 80 73 11 79 75 38 20 91 4 26 72 50 106 77 37 19 87 46 109 3 100 76 60 62 95 97 74 96 45 52 66 59 65 42 44 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 43 1 0.37 10 0.41 11 -0.14 12 0.41 13 -0.14 15 0.19 16 0.31 17 -0.15 18 0.28 19 0.4 2 -0.19 24 0.54 25 0.3 26 0.3 27 0.27 28 0.27 29 -0.15 3 -0.5 30 -0.15 31 0.27 33 -0.15 34 -0.15 36 -0.15 37 -0.15 38 0.19 39 -0.15 4 -0.68 40 -0.15 46 0.15 5 -0.57 6 -0.6 66 0.15 67 0.15 68 0.4 7 -0.62 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 8 -0.66 9 -0.81 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 9 cation 4 15 20 21 22 hydrophobe 5 6 10 11 12 13 rings 6 23 29 30 32 33 34 rings 6 35 36 37 38 39 40 rings 6 7 11 13 16 17 19 rings 6 8 9 25 26 27 28 rings 40 2 1 1 0 0 0 0 1 1