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63.5035 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.487 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 105312 117 18413392059730303487 10669705 176 18412823586601764479 10674148 151 18187364334175917738 10835480 77 18130221679429277208 10906281 52 17677060143874202886 11089746 13 18201996659727808520 11475781 23 18131638876628619524 11796584 16 18272093846826653462 11963148 33 9223238420776833640 12236239 1 18040996284812145698 13782708 43 11747201481856624968 14123256 34 9367340444924691181 14251764 18 18040152946345215775 14251764 30 10881398733801697557 14849402 71 15358278090045251854 14931854 50 17560517297129564689 15021287 119 17095521850308795815 15142383 8 16732972120724470222 15183329 4 17846501413516089738 15352257 5 12540688211327041304 15439362 3 18268994177002152183 15716309 27 10881397629963434253 15728490 51 9367334934824223664 16110190 28 17676210199188422709 17780758 139 12685089272910967231 18927931 339 8790893977808997571 190975 80 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-0.38 -0.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 959.013 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 273.3 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 43 246 172 256 100 179 196 27 240 104 219 178 145 182 225 160 3 103 139 177 176 186 125 265 69 218 31 253 226 257 72 131 21 166 245 233 39 190 152 110 92 201 17 175 7 121 260 238 261 74 227 28 163 150 149 258 119 167 255 53 35 105 132 235 19 75 157 50 122 183 144 86 73 222 239 4 184 59 215 223 66 63 37 181 133 142 127 180 20 146 2 266 114 112 187 129 30 154 84 141 47 25 102 173 18 10 11 64 85 185 267 251 200 42 216 56 57 230 117 241 120 22 174 49 213 264 247 29 108 128 158 99 193 107 130 220 5 6 46 248 78 243 147 259 153 79 76 254 60 126 236 111 165 68 65 113 34 16 143 221 115 134 140 188 9 169 212 249 91 82 67 40 96 95 93 197 214 44 229 138 224 234 32 136 14 41 8 89 124 242 137 51 58 38 148 168 198 87 106 232 116 161 262 156 55 151 98 71 70 231 210 194 101 211 45 228 189 54 36 263 62 97 159 209 123 252 48 162 250 12 77 204 244 171 33 61 205 26 80 13 203 191 135 217 88 199 155 170 81 23 202 207 118 90 83 208 164 195 94 109 24 192 15 237 52 206 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.38 10 -0.15 11 -0.14 12 -0.15 13 -0.15 14 0.44 15 0.44 16 -0.14 17 0.5 18 -0.15 19 -0.15 2 -0.73 20 -0.14 21 -0.15 22 -0.15 23 0.14 3 -0.73 33 0.15 34 0.15 35 0.15 36 0.15 39 0.37 4 0.14 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.14 9 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 acceptor 1 2 donor 1 3 donor 4 4 6 7 8 hydrophobe 6 16 18 19 20 21 22 rings 6 5 9 10 11 12 13 rings 23 0 0 0 0 0 0 0 1 3