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0.7212 0.1791 -0.5352 -0.6315 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 036331EE00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 107.1901 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.844 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18268441148106251217 11062273 19 18053379890459154070 11297750 10 17536308137653773638 12013929 112 18262820548662544676 13150687 139 17917720097277407716 13248334 5 18194402186881525811 14150023 24 18410288129714267850 14150023 79 18412825763606461566 14395042 70 18267587913981593402 15320295 40 16056883520828819416 15324884 4 18048354203466670295 15351339 4 18059860502124718048 15439362 3 18336544932711508107 15890870 6 18411419531190263281 15927050 60 18341048613848987050 17899979 129 18201165347670733637 17980427 26 18340478980999845727 19246450 95 18335416924365717442 20554085 129 18334304149578640478 21033648 29 18336844076982883245 23522609 53 17316488598738475140 23569943 247 14833077592659554012 376196 1 18059291079739366047 4058900 60 18342185465853129288 4516262 110 18410286979476071837 5109719 28 18411429414774739961 5265222 85 18196091264126747240 563151 97 18339069493498804071 6371380 46 18272366529145596512 6695519 79 18123786190622399387 9896288 288 18045505476118379338 9981440 41 18263654007665300555 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 778.74 21.48 7.62 1.62 19.66 11.86 -0.88 -36.97 -0.9 -5.08 1.17 -0.16 0.7 0.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1619.425 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 443.6 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 1 62 76 101 50 81 93 63 30 95 71 42 21 88 85 60 10 100 44 66 91 83 51 74 12 72 19 11 87 98 46 73 45 37 64 90 49 53 65 38 7 48 41 102 67 6 34 86 43 61 54 97 18 70 78 92 20 56 22 33 52 80 15 28 32 94 29 47 24 84 57 68 25 8 96 82 13 16 26 89 99 2 58 75 31 27 59 35 9 4 39 79 14 17 23 5 69 77 40 55 3 36 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 41 1 -0.18 10 -0.85 11 -0.55 13 0.06 14 0.28 17 0.3 2 1.45 21 0.36 22 0.3 24 0.57 25 0.54 26 0.09 27 0.08 28 0.12 29 0.28 3 -0.36 31 -0.15 32 -0.15 33 -0.15 34 0.36 35 -0.01 36 -0.15 37 -0.15 38 0.18 39 -0.15 4 -0.57 40 -0.15 5 -0.57 6 -0.68 62 0.37 68 0.15 69 0.15 7 -0.65 73 0.15 74 0.4 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.65 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 11 1 11 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 6 13 15 16 18 19 20 rings 6 26 27 28 31 32 33 rings 6 35 36 37 38 39 40 rings 40 3 3 0 0 0 0 0 1 3