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-0.5759 3.7665 1.4565 -2.4335 -2.7935 6.1795 -1.0752 -1.4351 2.8481 -5.3473 6.4697 7.1344 -4.3028 -5.5656 7.7148 8.3796 -4.7785 8.6696 -3.4426 -6.1257 0.8449 -2.8011 -3.4446 1.3531 -0.4169 -1.1097 -5.6087 3.6026 2.0872 2.3843 5.7777 6.9289 7.9452 9.1229 -4.5487 9.6398 -2.5319 -3.1455 -3.9834 -6.7703 -6.7252 -5.3177 -2.1701 -3.569 -1.7351 -1.2096 0.4374 -0.8352 1.4766 -1.1969 0.6558 0.9369 0.4362 -1.7779 1.4881 -1.1509 -0.2651 0.1453 -2.5193 -0.723 0.1249 -2.2056 -0.4094 2.4505 0.2086 -1.1905 1.1253 1.9782 2.2508 -1.5056 0.8102 2.8328 -0.5053 2.516 3.0951 0.758 -3.3399 -0.1317 -1.4172 -2.7901 0.4211 -1.6145 3.1312 3.0362 1.9062 -2.0099 2.1584 -2.5315 1.589 3.8913 -0.751 2.9591 1.7221 3.2775 3.8771 2.4947 3.5624 0.4545 0.0698 1.7387 -0.6891 0.3705 0.2561 1.2782 -0.8051 -1.8078 0.2 0.8687 0.3969 1.5794 0.3028 0.055 0.9211 -0.4144 1.161 -0.1716 -0.4616 1.1139 2.525 -0.8042 -0.5337 -0.3537 -1.7762 0.1701 -1.0781 -0.8981 -0.8025 -1.2604 -2.8698 1.2646 1.57 -1.0239 1.7988 -0.3558 -1.0993 1.7297 -1.7439 2.9289 2.002 3.352 -0.3687 -0.0852 -1.3504 -1.0409 -0.8018 -1.6823 -2.4546 -3.563 -3.4406 0.8508 1.9568 1.8364 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 026E553F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 101.9799 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.917 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18341615872735027929 10369192 42 18342460314364877263 10454371 7 18187365419826989996 10669705 162 17703237213380958078 10670039 82 18186798089059160775 10763959 59 18342173401775395024 11135926 11 16486982782009660574 11273773 118 18333737892473650619 12082328 90 18343584040316790959 12616971 3 15482395360170951786 12664476 115 18411700997992958889 14118638 360 17967524679913550147 14279260 333 17488465182831167257 14856354 85 17386294293582305691 15183329 4 18273495654735765242 15419008 47 18410290341401600001 15604295 49 18265050409751879204 1577012 14 17385437718236438426 19304152 47 17313670335397650869 21033648 29 18270948141986332793 21033650 10 18040152911637246889 21223535 225 17702657744588599761 21792961 116 18272092665752266950 21859007 373 18270382941681213664 21927370 108 17822301249432643739 23081809 10 17095231528306006274 23559900 14 17702661202368952682 4098825 35 18187364303625921070 4107672 100 18333169461936218366 4197921 191 18040988514989337251 44280117 145 18339928245959833095 445580 37 18113618993071243454 6086070 43 18202557371961123162 6697151 62 17489574668058865928 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 635.48 24.56 3.38 1.86 37.36 0.17 -0.25 3.46 -7.33 -7.04 0.07 -0.86 1.49 3.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1366.665 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 350.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 37 262 266 150 154 49 34 103 201 45 221 108 248 197 190 232 25 215 257 127 36 265 18 212 196 31 180 219 9 181 40 173 8 174 151 200 220 105 55 209 194 70 247 211 165 6 113 157 149 145 117 93 169 83 52 27 162 143 234 22 275 66 227 21 15 233 216 63 171 148 118 182 203 134 192 193 250 138 97 5 116 245 57 176 256 253 159 126 259 274 50 261 156 214 260 125 202 130 238 224 19 139 187 241 78 268 251 12 195 210 147 46 189 131 246 53 74 13 255 75 72 229 213 236 240 51 137 237 230 254 84 47 183 132 39 258 17 235 120 44 107 133 186 175 42 144 223 244 158 77 16 204 68 228 206 98 155 33 136 86 140 222 96 242 59 243 99 32 73 263 124 112 4 122 38 146 141 231 121 205 95 109 79 14 199 161 166 111 115 153 273 69 249 128 152 168 30 270 208 64 178 170 11 217 41 104 80 3 106 191 100 82 123 76 207 87 271 269 163 225 129 160 90 89 35 20 62 2 60 91 142 185 264 92 102 61 267 114 56 85 239 48 272 26 7 198 29 101 135 172 58 10 54 81 179 23 218 94 65 167 184 24 252 28 67 226 110 188 119 164 43 88 71 177 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 1.45 10 -0.62 11 0.03 12 -0.01 13 0.37 14 0.1 15 0.62 16 -0.05 17 -0.15 18 -0.15 19 0.12 2 -0.65 20 -0.15 21 -0.15 22 0.06 23 0.82 24 -0.15 25 -0.15 26 0.17 27 0.17 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 0.14 33 0.14 34 0.15 35 0.15 36 0.15 37 0.4 38 0.15 39 0.15 4 -0.57 40 0.42 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.11 6 -0.6 7 -0.51 8 -0.76 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 5 5 7 11 13 15 rings 6 12 14 17 18 20 21 rings 6 19 24 25 28 29 31 rings 6 9 10 23 26 27 30 rings 33 0 0 0 1 1 0 0 1 20