3169 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 37 8 8 7 7 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 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 10 33 12 37 5 6 9 7 8 11 7 18 19 8 20 21 22 23 24 25 10 26 27 12 28 13 14 29 30 15 31 16 32 17 34 17 35 36 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 1 1 1 1 1 2 1 2 1 1 1 1 10 1 9 12 28 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 37 -5.2874 -5.1605 -1.698 1.1248 -1.1431 -0.7767 0.2068 0.5845 -3.0112 -4.0303 2.504 -4.2223 3.0184 3.4205 4.3933 4.7954 5.2818 -1.0246 -1.7865 -1.1866 -0.6437 0.6176 0.0607 0.4877 1.2522 -2.9536 -3.3947 -3.7752 -3.2917 -4.6163 2.3574 3.0646 -5.8829 4.7725 5.4873 6.3523 -6.0366 -0.6267 1.9408 -0.5879 -0.2259 0.1972 -1.6756 0.8103 -1.1244 -1.1234 -0.0143 0.0104 0.9335 1.3133 -1.048 1.5483 -0.8129 0.4852 -0.426 1.0401 -2.2607 -2.3613 1.3078 1.5705 -0.5741 -1.9732 -1.7882 -1.7457 0.5532 1.4361 0.4101 2.1649 -2.0669 0.0672 2.5587 -1.6402 0.6682 1.5228 -0.7134 0.4043 0.2168 -0.0289 -0.8925 0.5686 -0.5116 0.9991 -0.14 -0.4118 -0.0367 0.7701 0.1172 -0.1976 0.1106 -0.2042 -0.05 -1.7891 -1.1604 1.4008 -0.2792 -1.399 0.2666 1.944 1.1865 -1.013 0.68 -1.3123 1.0467 1.6477 0.2577 -0.3324 -1.0432 0.2335 -0.3321 -0.0551 0.3549 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000C6100000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.7628 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.605 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 17676203602118616463 11401426 45 18187642535158394807 11471102 20 18411418432236914590 117890 112 18344146990465566184 12107183 9 17623297073969494691 12236239 1 18341892991950209855 12596602 18 13695592156757189980 12644460 14 17603858954004823042 12916748 109 18410579504617131723 13167823 11 18201715188761709559 13544592 145 18336274466073749606 13675066 3 18041005063144972067 15048467 5 18342176661069938640 15196674 1 18410012147594579009 15209294 21 18408041793099262145 15375358 24 18410859888640721454 17349148 13 12391515290836831374 17834072 33 18130503119291738935 17959699 21 18342176682676741656 18186145 218 18259696809429053150 19489759 90 16271930393706937947 200 152 17846498145035382458 20300324 65 18060700606976333289 20645477 56 17822005445579441406 20645477 70 18272371945494644678 23402539 116 18202560666122021253 23402655 69 18341894121447474470 23536379 177 17989207031700509695 23559900 14 18334858346958216522 2916195 48 18412258471341091744 293599 30 18335985289908992417 34797466 226 17131277981397719780 351380 180 18272369775934571792 4047638 21 18260829315454539370 4214541 1 18342176674213075965 42788 4 18341894099476791766 495365 180 17988352789218788626 4990 188 18343304760110826246 5104073 3 18187643656672153184 542803 24 18343584053180535012 633830 44 18407755954240690998 69090 78 18409726296426417686 7495541 125 16486686000038258627 77779 3 18341613741312942806 8272917 22 18130231458716570822 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 328.15 12.15 1.62 0.83 3.39 0.2 -0.03 3.42 0.34 0.23 -0.26 0.37 -0.04 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 670.013 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 190.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 93 11 75 76 83 54 97 26 67 78 87 73 5 89 13 85 74 58 24 56 69 6 57 72 84 12 52 37 20 88 7 80 79 86 98 96 77 35 68 36 27 44 4 64 95 70 30 10 49 9 45 19 28 60 71 82 38 43 1 47 62 91 21 94 34 18 46 39 8 29 33 3 31 48 25 16 22 51 66 55 65 17 59 53 90 23 63 41 61 81 50 40 92 42 32 14 15 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 24 1 -0.68 10 0.28 11 0.1 12 0.28 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 2 -0.68 3 -0.81 31 0.15 32 0.15 33 0.4 34 0.15 35 0.15 36 0.15 37 0.4 4 -0.84 5 0.27 6 0.27 7 0.37 8 0.37 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 cation 1 4 cation 6 11 13 14 15 16 17 rings 6 3 4 5 6 7 8 rings 17 1 0 1 0 0 0 0 1 1