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0.2519 0.329 1.613 0.3008 -0.6786 1.0246 0.0643 -2.174 -2.5093 -1.9583 0.7575 -0.7736 0.3195 -0.0993 0.9841 2.0197 -1.4975 -2.0102 2.4107 -1.9013 2.0035 -1.4987 0.2479 -0.8489 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0340D89C00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 98.7408 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.902 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 14261345860291860937 10674148 151 18113052757779389400 11135926 11 18412542103588617463 11136131 41 18117278048353832691 11456790 92 18408611366119412985 12144603 126 18041006176433325132 12202916 173 16773800302740727943 12592606 108 18186800326806012019 12758862 56 18260546761903266744 12838862 33 18411409610242226439 14117953 113 18409171008340867742 14347424 109 18341891944026409680 14394314 77 18262234555433930540 15131766 46 16126097923573395976 15289351 153 18272367551990767465 15320294 125 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6371380 46 18341050813203766321 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 684.55 29.71 2.91 1.41 9.16 1.6 0.1 -6 7.03 1.08 -0.44 -1.54 -0.2 -0.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1503.418 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 369.5 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 33 65 22 168 55 86 12 41 126 93 108 62 100 15 147 37 103 155 80 7 111 52 172 59 171 84 107 64 167 82 97 81 3 141 149 116 89 157 124 105 20 16 159 134 90 144 136 79 17 56 61 165 63 73 92 132 138 26 85 42 32 146 58 169 118 161 109 87 2 151 77 95 153 43 137 13 8 57 38 106 99 154 117 142 35 160 110 96 51 78 115 54 31 139 6 27 46 140 166 11 152 9 10 112 69 104 28 48 66 5 60 83 122 131 29 50 49 75 148 135 113 102 133 127 114 129 74 158 53 21 40 156 76 150 36 14 30 91 130 68 128 4 98 143 23 39 123 121 47 145 101 163 34 19 71 164 70 25 88 94 162 24 120 125 45 18 67 72 44 170 119 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 47 1 -0.19 12 0.03 13 -0.29 14 0.04 15 -0.15 16 -0.15 17 0.09 18 -0.15 19 -0.06 2 -0.57 20 0.48 21 0.63 22 -0.07 23 0.07 24 0.12 25 -0.15 26 -0.15 27 0.19 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.09 32 -0.15 33 -0.15 34 -0.15 35 0.63 4 -0.65 44 0.15 45 0.15 46 0.15 47 0.15 48 0.37 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.5 6 -0.55 7 0.14 8 0.14 9 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 4 5 35 anion 3 7 10 11 hydrophobe 6 23 25 26 32 33 34 rings 6 24 27 28 29 30 31 rings 6 7 8 9 12 13 14 rings 6 9 12 15 16 17 18 rings 35 0 0 0 0 0 0 0 1 4