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11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0438608000000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 70.531 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.753 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10674148 151 18342464768652541356 10816530 23 17343208930068071904 11408170 132 10159415359664857363 12128747 34 17530961350685246513 12422481 6 18335690612308400245 12539747 72 17765998685878848740 12717326 69 17823433754566827259 12788726 201 17552910046111179823 13383668 1 18042407001929848595 13726171 33 17981620569442702268 13782708 43 15719378526260827097 13947947 140 15577782186027532491 14040221 8 9871482968254932459 14705955 166 16515952671402067221 14840074 17 18337099129468501422 15064986 96 18342182141686033314 15297060 5 17846212285034752210 15420108 30 18202556302820682951 15475509 35 17095526154425221531 17913733 40 18059027154827266891 1813 80 13190332487655226319 1979834 28 18271240530221805755 20554085 129 17275103933564528311 21421861 104 18261104167222680852 21716022 299 15194181313786308054 21796203 349 17750768062047898632 23559900 14 18127706945876055207 27425 322 17244731162336330252 3178227 256 18040149635321310176 3411729 13 18409456881844072271 394071 54 18342460292684500499 397830 11 18261119561129314035 4093350 32 17988650632226446599 4112364 45 18340485659863680329 445580 8 18340756109701494486 5385378 56 18130802135421191263 5951187 136 15841540890513996123 6609424 69 18054509101754075812 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 669.23 16.62 4.01 2.54 34.14 0.93 0.75 -8.73 10.56 -4.41 -1.82 -1.89 1.72 -0.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1343.473 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 397 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 2 180 281 142 171 249 254 190 83 205 198 250 230 186 286 124 33 79 291 18 115 272 293 262 194 216 114 149 174 295 160 24 242 118 276 213 64 53 251 237 181 224 153 246 93 264 263 279 131 127 287 275 162 155 267 233 54 95 121 184 244 207 101 290 136 110 170 23 269 247 218 52 268 220 12 108 266 227 7 41 56 113 248 252 277 67 140 234 97 154 229 179 25 221 187 178 43 89 157 6 163 294 37 90 289 209 261 91 161 30 8 243 255 125 3 32 204 222 257 211 167 137 284 183 28 134 245 228 273 260 100 176 112 132 253 10 240 107 14 74 69 235 169 87 11 20 58 119 68 164 288 177 231 16 34 152 219 81 82 223 62 166 256 104 280 4 217 226 96 195 17 102 77 208 199 172 283 202 130 72 270 282 26 73 21 225 214 188 159 48 158 78 126 106 265 212 44 292 192 201 29 141 189 215 22 55 122 258 143 129 197 296 51 259 165 1 49 239 63 144 135 196 168 120 65 206 86 5 150 274 145 182 39 111 84 193 147 238 103 92 98 57 94 203 148 9 175 38 285 200 232 85 46 31 75 35 117 47 105 13 60 61 278 66 80 133 88 210 173 271 27 146 50 45 70 59 185 109 138 241 99 15 36 42 191 19 156 236 123 76 128 151 40 139 71 116 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.08 10 0.28 12 0.45 13 0.28 2 -0.68 20 0.06 21 0.14 22 0.66 23 -0.28 24 0.42 25 0.14 26 -0.29 27 0.14 28 -0.28 29 0.14 3 -0.68 30 -0.1 31 0.18 32 -0.11 33 0.2 34 0.18 4 -0.57 5 -0.43 59 0.4 6 -0.57 60 0.4 64 0.15 7 -0.57 71 0.15 72 0.15 8 0.06 9 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 2 donor 1 29 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 3 8 15 16 hydrophobe 5 1 7 31 32 33 rings 34 5 2 3 2 2 0 0 1 4