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ncbi.nlm.nih.gov 2019.06.18 60.896 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 17971181535402314994 10928967 22 18341341028249065538 11966995 16 18262787584614571743 12107183 9 18201166460500021105 12422481 6 16487259884904673837 12633046 712 18264190431795219980 13533116 47 17987236814744418953 1361 2 18267296706799192451 13782708 43 18410004460268036869 14347332 77 18336538335852400235 14910302 57 18115294592852332909 15001296 14 18199461245806997975 15082195 135 17749396992037510604 15250474 111 18192436268991304432 15274700 259 17898554403827764237 15361156 5 18114191804560207265 15776043 110 18199493033756073483 16628084 112 18188209789418237059 17138139 8 18338812156390881278 18393751 57 17478584151322893409 19315092 285 17988636402688286770 19319366 153 18335142042375263774 20775530 9 18272363200429228245 208703 8 18272651208410386030 21585481 104 16950557732536093101 21585483 132 17914313909614818775 21703447 108 18130780222003000585 23569914 152 17762575592901112687 24893989 43 17772185577098340134 25222932 49 18343010125913191198 312425 83 17096657500445781332 354706 35 17968106351782421554 404807 14 18200039426368318931 439807 62 18261390010202236955 463206 1 18410856607064323963 5309563 4 18343018874313368568 6422251 121 18334846221838681699 6697151 62 17916845990346101305 7970288 3 18341043004494403186 86090 222 18265046019197167362 9831232 110 18335132146580300229 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 690.49 17.37 5.35 2.28 7.85 0.52 -2.05 15.19 -7.4 -1.68 2.31 -4.64 -0.53 -2.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1448.567 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 388.4 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 125 282 43 14 246 195 223 253 164 59 272 248 215 160 234 184 64 35 162 13 226 239 264 200 233 197 127 134 249 133 252 105 158 255 38 11 274 213 203 138 289 156 237 135 193 265 267 262 151 208 271 44 102 205 75 235 167 141 159 287 63 37 178 171 77 278 165 291 121 206 236 88 86 254 93 46 26 69 242 231 238 61 110 87 80 70 136 286 74 280 288 34 169 227 188 128 28 95 276 71 147 50 260 192 146 186 259 245 79 82 217 216 148 172 196 109 180 131 173 247 89 123 24 268 97 198 118 107 170 232 117 157 36 204 251 211 126 191 84 189 139 114 240 174 66 290 119 72 292 100 145 68 30 33 51 243 187 224 7 112 16 49 175 270 228 273 122 17 261 154 83 45 41 116 241 150 40 57 179 94 10 76 130 137 168 244 153 39 5 277 104 176 185 53 285 9 229 120 48 221 8 166 18 269 81 199 58 92 214 2 144 275 250 60 99 55 111 155 194 85 106 284 210 23 6 190 19 212 29 201 281 108 101 279 73 143 257 113 140 90 183 163 152 266 142 32 209 78 263 220 54 98 20 207 31 65 27 230 225 181 47 218 56 67 222 96 149 115 256 124 12 219 91 202 3 15 42 182 62 103 21 4 161 258 22 129 52 283 177 132 25 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.18 11 0.06 12 0.27 13 0.3 14 0.33 15 0.27 18 0.57 19 0.57 2 -0.57 20 0.12 21 0.44 22 0.18 23 -0.15 25 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.81 5 -0.9 54 0.36 55 0.37 57 0.15 6 -0.48 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.73 70 0.15 71 0.15 72 0.15 8 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 2 acceptor 1 3 acceptor 1 32 hydrophobe 1 4 cation 1 5 cation 1 5 donor 1 7 donor 3 9 16 17 hydrophobe 6 20 22 23 27 28 29 rings 6 25 30 31 33 34 35 rings 6 4 6 9 13 14 18 rings 6 5 8 10 11 12 15 rings 35 3 3 0 0 0 0 0 1 4