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-2.6979 -1.7191 3.2122 1.7104 2.2816 -0.5242 0.7116 -3.1722 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0095B0B500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 110.7726 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.772 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 18056504939045635789 10675989 125 18126852830793100324 11763715 3 17828217497625720246 12156800 1 16342605901792347498 12166972 35 17821727213883905374 12788726 201 17914074228431828772 13111901 25 18271536299224204913 140371 6 18342463582287214159 14068700 675 18411131425326775458 14395042 24 18340206276235375665 14400156 260 17987256537149976369 14400156 266 18341063917465263988 14849402 71 18187929520910475574 16112460 7 17916325870286338225 21814621 53 17458068196603323937 21927370 108 18262234401179150506 3411729 13 18338238292361169263 3552219 110 18336272253843468438 42626532 9 17386585642999267323 469060 322 18044089061045228210 57527295 17 17840024379236869188 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 765.07 17.27 5.86 2.04 8.46 4.14 -0.39 -13.71 -1.53 -7.19 -0.43 -1.09 1.78 -4.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1606.576 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 430.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 111 95 38 128 99 131 52 53 19 29 125 61 101 93 118 106 107 47 67 119 130 117 86 74 110 85 115 75 77 72 113 121 26 103 137 84 11 138 98 40 89 65 25 45 66 9 83 42 135 6 3 127 34 81 39 71 55 134 76 23 28 96 139 36 73 112 87 97 8 124 57 51 33 122 14 21 88 94 104 49 105 129 116 136 43 24 123 56 79 102 80 37 10 58 62 126 60 120 90 2 46 108 32 64 4 59 7 68 100 54 50 114 13 133 16 109 91 20 41 27 22 35 82 92 12 17 132 63 70 30 15 18 48 78 44 69 5 31 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.57 10 0.36 11 0.57 12 0.14 13 -0.14 14 0.27 15 0.3 16 0.57 17 0.62 18 -0.14 19 0.3 2 -0.57 20 0.14 21 -0.15 22 -0.15 25 -0.14 26 -0.29 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.3 37 -0.15 38 -0.15 39 -0.15 4 -0.66 5 -0.66 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.73 64 0.15 65 0.37 66 0.15 67 0.15 68 0.36 69 0.36 7 -0.99 70 0.15 71 0.15 72 0.15 73 0.15 77 0.15 78 0.15 79 0.15 8 0.36 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 1 7 cation 1 7 donor 3 14 27 28 hydrophobe 6 13 21 22 23 24 29 rings 6 18 30 31 34 35 39 rings 6 23 24 32 33 37 38 rings 39 2 2 0 1 1 0 0 1 2