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17618798284980340884 12539747 167 17402600248289740434 15324884 4 16115999553606706958 19304671 126 17968922129987324213 20721686 124 18265612259259196976 23569914 152 17903054665958979245 3882209 13 18122340169106573067 44426701 196 18187909673740598333 504843 32 17761501687045571224 5223283 242 18263084319741498197 6058803 2 17843991198716869713 6697151 62 18189332360483124939 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 887.42 19.02 12.39 3.1 52.15 21.82 0.48 1.6 -11.01 -42.86 1.42 5.28 -0.3 -2.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1876.221 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 500.8 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 5 20 213 117 48 191 207 84 219 46 120 47 87 185 125 186 163 143 147 32 102 106 82 196 197 96 70 214 170 60 201 57 68 155 122 137 183 151 132 73 164 63 136 104 175 85 153 78 156 179 22 127 103 195 10 123 71 174 161 145 108 105 190 90 205 139 56 167 138 77 189 81 112 99 66 188 176 111 144 222 38 24 13 2 159 89 65 35 17 218 215 36 9 110 42 67 173 88 75 146 216 100 97 220 80 168 39 203 129 172 61 94 95 204 15 154 140 202 53 69 126 59 121 93 199 27 41 177 180 33 62 128 210 221 158 52 182 12 133 135 217 58 44 130 40 194 49 37 114 98 79 118 109 54 208 148 16 55 165 142 31 101 3 113 152 50 29 198 212 193 124 119 181 18 14 131 209 157 150 23 28 141 115 162 166 206 91 184 116 51 26 92 211 83 200 187 1 72 8 34 160 6 64 171 178 76 134 86 25 43 192 7 169 30 149 107 74 45 21 4 11 19 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 51 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 0.4 19 0.28 2 -0.5 23 0.3 24 0.3 25 0.27 26 0.27 27 0.54 29 0.41 3 -0.68 30 -0.15 31 -0.15 32 -0.14 33 0.07 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.07 41 -0.15 42 -0.2 43 0.47 44 0.27 45 0.27 5 -0.6 51 0.15 6 -0.66 7 -0.62 73 0.15 74 0.15 75 0.4 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.81 80 0.15 81 0.15 82 0.15 9 -0.81 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 3 acceptor 1 3 donor 1 4 acceptor 1 7 acceptor 1 8 cation 1 9 cation 4 15 20 21 22 hydrophobe 5 5 10 11 12 13 rings 6 28 30 31 33 34 35 rings 6 32 36 37 38 39 41 rings 6 6 8 23 24 25 26 rings 6 7 11 13 16 17 18 rings 45 2 1 1 0 0 0 0 1 1