11834395 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 9 11 10 24 12 15 7 22 8 23 11 8 9 16 10 17 18 19 20 21 12 13 14 25 15 26 27 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 7 4 8 9 16 3 1 8 5 7 10 17 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 -0.276 4.2714 -4.0931 2.4115 4.9222 -1.1583 2.4943 3.7894 1.2479 4.0594 -1.4813 -2.8675 -3.3081 -4.7287 -5.2831 2.5471 3.7435 1.1797 1.2869 3.273 4.9982 1.5855 4.7386 2.9958 -2.702 -5.3144 -6.33 0.7029 -1.4889 -1.1396 2.0386 0.8757 -1.4229 0.7152 0.0682 -0.0748 -1.3584 -0.4532 -0.122 0.9232 0.9025 -0.1666 0.8232 0.0395 -0.1103 -1.096 -2.0502 -1.7141 2.4322 1.7741 -1.2372 1.6898 1.6341 -0.4229 -0.2159 -1.7868 0.6004 0.517 0.2042 1.0439 -0.0104 0.5204 0.4111 0.0175 0.3658 0.0243 -0.7145 -0.8229 -0.1542 -1.0994 1.6165 1.5039 0.0236 0.3315 0.4564 0.1877 0.528 -2.1146 -1.1784 -1.3642 -0.0728 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B4941B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 25.2904 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.38 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10912923 1 15482670190933618339 11858739 19 17560802078434066295 12916748 109 18040716956912927177 13081056 2 18333728035666384177 13167823 11 18131063861864351671 13533116 47 16773799164901903454 13544592 145 18335706022577367318 13675066 3 18336262435479508537 14252887 29 18131352995157783658 14366163 111 15791740706547051078 14573314 32 18335985289650451981 15242439 84 18333729109233868525 15375358 24 18408601483325298322 17834072 33 18340766043649425292 17834072 8 18335137566401766367 17844677 252 18334018284934447437 17870717 6 18335431131875166527 18186145 218 18260542321123216881 1986462 14 18113336410172337847 200 152 17704351065704107401 20279233 1 18408046221405632314 20369508 70 18410851036992511018 20645477 56 18261389004952945561 20645477 70 18202285775783992614 220451 1 16845856814758179207 2215653 11 18412261709973071983 22224240 67 17274807066480459978 22646028 1 16415480436879499126 23175994 123 18343867723418725833 23402539 116 18335974342258855773 23559900 14 18410290345743682880 239999 70 18412266130143356694 3004659 81 17749390300863708370 32948 21 18041278764378511662 351380 180 18411695491686811493 4214541 1 18260826008029158017 4463277 69 17488752173010097054 4990 188 18408603651729998643 5281201 14 18409168817934186564 5374978 207 12607402178727013006 542803 24 15554449625762296832 543368 44 15647636543209418439 633830 44 18334566962995874141 77779 3 18333448768023165465 9709674 26 18263928893919338707 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 302.63 12.46 1.56 1.09 0.55 0.05 0.34 -1.43 2.29 -1.15 0.04 -0.49 -0.34 1.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 572.244 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 189 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 346 76 65 182 145 431 223 15 290 473 207 98 481 115 58 444 369 77 476 24 147 174 113 252 69 39 122 240 281 5 260 202 419 10 344 17 303 48 492 450 38 52 4 19 36 221 353 340 149 261 409 362 280 78 40 57 308 29 146 106 90 70 13 254 16 20 302 327 107 27 186 266 152 232 2 413 137 96 423 180 144 71 282 446 211 322 3 330 479 190 31 262 278 156 82 118 129 475 393 14 73 311 372 371 440 397 25 59 414 43 63 85 242 429 271 198 150 229 463 237 53 358 495 11 105 92 319 220 306 6 432 121 478 123 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.37 10 0.23 11 0.8 12 -0.05 13 -0.15 14 -0.15 15 -0.11 2 -0.41 22 0.4 23 0.4 24 0.18 25 0.15 26 0.15 27 0.15 3 -0.08 4 -0.68 5 -0.68 6 -0.57 7 0.28 8 0.28 9 0.23 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 5 3 12 13 14 15 rings 15 2 0 2 0 0 0 0 1 1