13217296 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 38 39 40 41 8 8 8 8 7 6 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 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 14 15 15 16 17 18 18 18 19 19 19 20 20 20 10 18 11 19 12 20 16 6 16 22 8 9 21 13 14 15 23 24 25 26 27 28 11 12 13 14 29 30 17 31 17 32 33 34 35 36 37 38 39 40 41 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 15 7 31 17 32 16 2 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 38 39 40 41 4.4369 2.5116 3.6697 -3.6906 -4.3203 -5.7517 0.4377 -6.2408 -6.4658 3.118 2.1511 2.7354 0.8016 1.386 -0.9878 -3.4101 -2.0035 4.8258 2.779 4.0179 -5.9715 -3.9827 -7.3213 -6.0243 -5.7492 -6.12 -7.5481 -6.2736 0.0806 1.0962 -1.1872 -1.857 4.8684 4.1582 5.8315 3.0672 1.8836 3.6036 4.7771 4.4339 3.1437 -0.4657 -2.4503 2.1547 1.5486 -0.4129 -0.2213 0.4786 0.5653 -1.5626 -0.1543 -1.1564 1.1665 -0.8379 1.4851 0.8151 0.4957 0.0487 -1.056 -3.2596 2.8186 0.3634 -1.2349 0.7344 0.0336 1.5426 -2.1135 -1.4239 -2.1906 -1.6483 2.5173 1.7633 -0.8899 -2.144 -0.7742 -0.6994 -4.2561 -3.3502 -2.8405 3.5718 2.1103 3.3208 0.0978 0.2572 -0.3674 -0.8669 0.2099 0.1393 -0.3556 1.3484 0.0274 -0.052 0.0292 -0.2861 -0.1237 -0.4389 -0.5173 -0.3032 -0.0934 1.3358 -0.8862 0.8458 -0.7623 0.703 1.2945 2.2817 1.4056 -0.8541 -0.0624 0.9046 -0.0751 -0.6204 -1.0113 0.4281 1.2356 2.1577 1.5771 -0.5405 -1.5092 -1.4717 0.6182 1.569 1.2723 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00C9AE1000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.8801 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.531 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18272091626116752785 10912923 1 17917996079660774467 114674 6 18188496765562882058 12107183 9 17766572248632038225 12236239 1 17918277549846717033 12596602 18 17846223293267325977 12616971 3 18130780174762945989 12730499 353 18338243755385268554 13073987 5 18341058480284541289 13140716 1 18337942507001710402 13167823 11 18413389822326278343 13533116 47 18341337721266425611 13955234 65 18413388722445411666 14252887 29 18340206276398879378 146900 427 18201157753720298129 14849402 71 18342173427746185416 15183329 4 11674870092470293299 15250474 111 18129933590071555959 15475509 35 16806146797502582312 15880784 105 18411706504425921123 17492 89 18268711619455948703 17834072 33 18412826910821542015 17844677 252 18409172082790027829 17857418 61 18408881846137854095 17859628 70 18341335496215514166 18222031 100 15936407853491429453 19377110 9 18131342047032912593 20028762 73 18411414020821276771 20645477 70 18407760322169495086 21065198 48 18272658931119740873 21197605 99 18265901439713990835 21267235 1 18409173181800203318 21637258 2 15285904812080284752 23557571 272 17385721362050509549 23559900 14 18114468945397483841 239999 70 18040155127845594002 33824 294 18335138704473277434 3421961 26 18337954480716618198 4073 2 18115033012955207595 4214541 1 18334293124777380141 42630746 31 18413389847679123414 4340502 62 18341046436484430896 465052 167 18041274388308211498 5104073 3 18335137562318348209 542803 24 17703795829765332521 621550 34 18334288790438077516 8272917 22 18413395327920275638 9709674 26 18333737892500433419 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 383.13 14.25 2.68 0.95 23.71 0.83 0.21 1.3 4.23 -4.11 -0.21 -0.04 -0.03 0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 779.126 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 224 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 4 2 11 6 10 7 9 5 3 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.36 10 0.08 11 0.08 12 0.08 13 -0.15 14 -0.15 15 -0.18 16 0.62 17 -0.14 18 0.28 19 0.28 2 -0.36 20 0.28 22 0.37 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 4 -0.57 5 -0.73 6 0.3 7 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 3 6 8 9 hydrophobe 6 7 10 11 12 13 14 rings 20 0 0 0 1 1 0 0 1 2