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-1.4665 -2.1982 1.4608 -0.7245 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000F6900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.7004 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18192142707385837588 10730089 88 17984723125120866054 10871710 139 18262799562433600165 1100329 8 18411697703805861513 11513181 2 18202009871501048478 12156800 1 16475222285279422784 12422481 6 18051168880503637761 12553582 1 18187927227213491564 12596599 1 18271805692389235700 128993 33 17114386936005976900 13140716 1 18265337402927504939 133893 2 17828209018694898551 14081887 123 18269823243107452576 14142880 1 18265328418013819657 14790565 3 18053387591436359737 14840074 17 17678482795450344860 14955137 171 18267888119716908681 16090146 7 17846786247917641391 17357779 13 18341033203542297614 17492 54 18042401335765074573 19930381 70 17331399182215076695 20600515 1 17686854635549621227 20691752 17 17314494006196125317 20905425 154 18050856816231559772 21041028 32 18264502839357965371 23402539 116 18409724063449664058 23419403 2 17689386806939765772 23557571 272 18201718436337012726 238 59 17255383346454201687 2818148 4 17904788891431807147 35225 105 17904750090638921566 463206 1 17548690133236743255 469060 322 17386308522322926513 57527585 103 17315925647750526834 6287921 2 18271812371269031292 6438718 38 18340491053909840222 81228 2 18336819814760393122 9925002 15 17410758581834527518 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 497.77 6.99 4.31 1.64 5.65 2.13 -0.11 -3.31 -0.49 -1.93 -0.77 -0.33 -0.02 -0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1054.693 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 277.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 461 335 130 556 89 204 101 139 468 428 299 119 398 121 457 354 212 397 208 104 242 144 106 291 351 186 195 391 246 145 371 232 229 237 26 50 192 349 346 494 558 5 185 52 320 297 409 327 513 233 72 329 183 47 569 471 554 42 528 108 134 120 565 81 478 78 407 564 34 187 61 244 226 260 18 324 245 224 13 525 46 16 231 211 100 292 48 29 456 75 27 68 11 533 22 512 125 6 536 285 383 421 228 166 437 58 12 7 484 265 580 141 388 24 490 165 361 103 63 451 218 485 472 147 441 262 36 217 2 23 567 3 412 531 94 128 37 85 112 65 322 38 157 194 15 9 438 20 138 418 74 385 41 267 337 189 73 87 79 393 8 367 4 116 323 28 140 330 442 537 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.68 10 0.06 11 0.27 12 0.42 13 0.42 14 -0.14 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.81 4 0.27 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.27 50 0.15 51 0.15 52 0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 cation 6 14 16 17 20 21 22 rings 6 15 18 19 23 24 25 rings 6 3 4 5 6 7 8 rings 25 3 0 3 0 0 0 0 1 2