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1.0246 -0.4936 -1.5136 -0.5898 1.0154 -0.4383 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0005DC4600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.9414 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.097 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10280341 67 17841988086791147312 10673678 19 18343024389209885518 10692045 39 14056723418042330139 10811444 77 18334860536632389188 10835480 77 18334859428371927977 11135609 187 18413951693646998033 11374522 72 17894636993335688644 11386260 185 18271252612893147070 11387372 6 11023812982392045013 117089 54 11026886078868998600 11828042 226 18129943515788267945 12422481 6 17603586348520486188 12592606 108 8358251541384424305 12821665 9 18342457050348247407 13617811 41 18272081708310176176 13673619 4 10663818572430954027 13782708 43 10231753366662140731 13911987 19 17775571944236462875 14117953 113 18413112754355200860 14251764 30 10519983755509064579 14400156 162 9943529644131948949 14420673 8 8790886289801602769 14556957 393 17131278956429149769 14767858 380 17989201538785419767 14931854 50 17917440838905072488 15082195 135 18202001010540313690 15183329 4 18409171012757654080 15475509 35 8934999248895206822 15979999 66 17554061944241542734 16994733 274 17968094158749809505 18393751 57 18186523194268344139 20058555 10 18410858771553683053 20157964 124 18411983525047278862 20511986 3 18333726914426744991 20715895 44 18410014338803424970 21049683 271 18130782374714934793 21298829 104 18409735062080421397 21315764 268 18188770531505026750 21344244 181 12175617395246443956 21362857 166 17059776611563220862 21585482 57 18410003369335619175 21792965 106 17676491609809943420 22122407 14 18188496882058956464 23516275 100 18409165532775842332 23559900 14 18201991141059148969 23569943 247 10015592692341350485 24204213 126 17474382475597611234 249057 25 17488752155640947418 2748736 6 18411135848779034860 2838139 119 18334575702848373271 328310 630 18202291269057447585 3504750 166 7997678798068046329 3918712 181 18272647991611867272 4073 2 18408042901649828235 44249763 50 17274246388052918166 44880168 125 13695858247609251560 5104073 3 14201983270595012039 54039377 194 9222962474076439576 56633871 153 11241971511736212256 6036956 94 18337403741366554872 6058803 2 17199400191993250515 6201460 15 10877231542395885980 6327066 14 18340769342590536182 6898599 12 18200313345780469278 7970288 3 8790620182376256260 9896288 288 12180938975896422575 99344 41 18411135840157763652 999808 66 11311770713887230125 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 595.55 23.39 3.69 1.3 8.88 0.58 -0.24 19.65 5.01 -4.08 0.97 -0.18 0.15 -0.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1305.005 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 325.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 453 53 217 132 182 111 482 265 563 341 5 308 52 560 485 141 426 299 369 440 539 565 525 60 316 115 232 462 331 128 277 345 282 366 246 46 486 461 214 311 393 561 108 19 220 291 216 20 412 516 272 295 293 459 94 513 10 478 395 503 137 8 339 16 151 288 416 398 54 72 327 193 287 253 211 406 7 131 25 320 61 374 101 196 479 452 552 237 28 566 4 97 443 118 411 49 47 139 367 9 95 158 381 437 102 164 77 261 256 356 125 528 290 11 26 351 71 30 569 289 98 463 59 204 396 572 15 534 6 129 509 251 159 335 23 521 143 340 166 92 496 75 195 12 432 197 476 333 362 357 354 24 382 266 236 107 529 223 189 296 55 190 186 531 281 145 230 81 34 344 329 493 42 472 170 144 17 80 283 89 181 79 361 3 62 104 202 35 505 348 363 365 254 66 2 176 205 65 114 50 519 384 64 21 580 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 36 1 -0.18 10 0.27 11 0.27 12 0.27 13 0.27 14 0.41 15 0.33 16 -0.14 17 0.42 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 0.08 22 0.08 23 -0.15 24 -0.15 25 0.18 26 0.08 27 0.12 28 -0.15 29 0.56 3 -0.36 30 0.78 31 0.3 4 -0.36 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.23 6 -0.57 7 -0.81 8 -0.81 9 -0.48 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 cation 1 8 cation 5 3 4 21 22 29 rings 5 5 9 26 27 30 rings 6 16 18 20 21 22 23 rings 6 19 24 25 26 27 28 rings 6 7 8 10 11 12 13 rings 31 0 0 0 0 0 0 0 1 2