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16877939460091819165 42 15 12247685984569258773 44062 13 17846491574052288759 449060 50 12829483719343560451 474 4 15936413380892884181 4990 188 18187363233456098418 5281201 14 18260835924829056884 5924683 9 9727626203554515093 59682541 52 18113896014230717646 633830 44 16805326634283281798 7808743 9 13262979432858192006 960060 61 18411984671866259630 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 354.6 12.13 1.63 1.51 2.52 0.11 0.28 4.44 -5.42 -0.48 0.14 -0.29 -0.5 -0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 729.504 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 201.6 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 9 191 45 8 111 178 170 148 4 176 36 116 54 40 166 32 171 197 150 62 172 58 44 189 68 160 35 180 158 135 7 124 65 151 2 120 18 38 144 153 26 48 161 164 73 181 188 67 196 143 63 70 183 184 175 60 179 20 136 80 168 134 117 37 127 182 87 17 108 78 177 186 29 141 113 187 185 96 13 174 109 152 104 137 163 66 145 50 102 192 123 106 114 130 14 3 105 53 41 25 34 110 89 129 131 193 98 6 119 1 128 56 49 190 156 23 140 138 125 162 167 133 31 195 79 5 139 101 103 22 47 81 173 107 24 165 149 126 97 99 19 100 69 94 146 59 132 75 64 122 92 46 42 169 118 52 112 27 39 71 15 93 95 194 51 33 72 159 28 83 155 74 85 147 142 11 57 84 61 90 12 91 30 21 55 157 86 16 77 154 43 88 121 10 115 76 82 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 16 1 -0.57 10 0.57 11 0.44 12 -0.14 14 -0.15 15 -0.15 16 0.17 17 0.16 18 0.14 2 -0.73 3 -0.62 30 0.37 35 0.15 36 0.15 37 0.15 4 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 1 acceptor 1 2 donor 1 3 acceptor 6 3 12 14 15 16 17 rings 6 4 5 6 7 8 9 rings 18 1 0 1 0 0 0 0 1 2