64962658 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 28 29 30 31 32 33 34 35 36 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 15 9 11 9 10 14 6 11 24 7 9 20 8 21 22 12 13 23 11 25 26 27 28 32 29 30 31 15 16 17 18 33 19 34 19 35 36 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 6 5 7 9 20 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 28 29 30 31 32 33 34 35 36 -2.1653 -0.0816 1.439 -0.5362 1.8301 1.7309 2.5854 4.0572 0.2694 0.1 1.1525 4.8209 4.7434 -1.955 -2.7876 -2.4916 -4.1569 -3.8609 -4.6936 2.0646 2.5313 2.1731 4.1105 2.5644 -0.6506 0.5568 4.3676 5.8618 5.8091 4.3135 4.6577 4.8231 -1.8587 -4.8195 -4.2785 -5.7596 0.7393 2.0532 -3.0568 -0.2184 -0.8204 0.5279 0.7494 0.3388 0.8718 -1.4721 -1.8798 0.5381 1.1198 -0.0604 0.3714 -0.347 0.5167 -0.2017 0.2301 1.1818 1.8087 0.1976 -0.7294 -1.0257 -2.2689 -1.3392 -0.0468 0.2128 0.8708 0.8825 2.2001 1.5907 -0.6754 0.8526 -0.4226 0.3438 -2.3359 -0.3342 -0.7228 0.0705 -1.0741 -0.5584 0.6812 0.497 -0.3106 0.4886 -0.5149 1.8082 -0.6246 0.2655 -0.7669 1.5207 -0.544 1.7436 0.7113 -1.3725 0.9667 1.5342 0.2536 -1.745 0.5329 1.4731 2.6155 1.7064 -0.6743 -1.6021 -0.4657 2.1113 2.341 -1.3376 2.7216 0.8851 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03DF406200000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.3055 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 250 17530960293548350041 11132069 177 18409448115436129578 11543360 7 14908178694342007576 12119455 92 18411692201720607986 121448 382 17916285303096289534 12236239 1 17346882230685776493 124424 183 17530676632723163233 12633257 1 18041579021648316713 13140716 1 18194684988722874160 13583140 156 17023729226110246196 13675066 3 17676198091949823936 14115302 16 14273748377565596673 14178342 30 18342466979727294291 15219456 202 18260549974644103671 15309172 13 18412261770213247128 15375358 24 18261111850913638697 16945 1 18337689576008266821 1813 80 12180119835633635330 18186145 218 17917991707015029392 18915476 22 18266449919684533343 19049666 15 17897725362625856005 19784866 170 18409456864258280648 20279233 1 18187090546520526179 204376 136 18342458187870924458 20600515 1 16588317089761696357 20645477 70 18199745843620182423 22079108 93 17846217816704313251 22182313 1 18189051988795492327 23402539 116 17022893576046122287 23419403 2 16738296905003781630 23557571 272 17531249392160310589 23558518 356 17829599566028994156 23559900 14 17313958385331196230 2748010 2 18117561725662004023 34934 24 17274822437376881369 4072396 5 18261101959487892232 42 15 16225763016958275168 4340502 62 18202571696146903979 465052 167 17749397004468335378 474 4 17632007662920021392 5104073 3 18266752290177948659 568465 68 18262249905604432977 57100710 210 16660637483699570087 58807428 26 18412818106213055634 59755656 520 17917705834213327958 633830 44 17632294618507064232 77492 1 17346599621827267167 81228 2 17898584076670264269 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 371.18 9.17 1.76 1.65 2.95 0.15 0.32 -0.96 -4.12 0.01 0.74 0.37 0.53 1.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 766.438 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 212.6 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 17 30 39 22 44 42 15 28 36 35 23 26 38 50 21 19 46 34 18 40 29 25 8 37 5 10 13 47 9 16 32 7 45 51 33 20 14 24 41 31 43 48 27 11 6 12 3 49 1 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 20 1 -0.18 10 0.36 11 0.57 14 0.12 15 0.18 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 24 0.37 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.48 5 -0.73 6 0.36 9 0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 2 acceptor 1 3 acceptor 1 5 donor 3 8 12 13 hydrophobe 6 14 15 16 17 18 19 rings 6 4 5 6 9 10 11 rings 19 1 0 1 0 0 0 0 1 6