42794006 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 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 7 7 7 6 6 6 6 6 6 6 6 6 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 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 12 12 12 14 14 15 15 16 16 17 18 18 19 19 20 20 21 22 22 23 23 24 25 25 26 26 27 27 28 29 11 21 24 6 8 11 13 16 42 13 17 7 30 31 9 32 33 14 34 35 15 36 37 11 12 38 39 13 40 41 18 21 19 20 17 22 23 24 43 25 44 26 45 46 27 47 28 48 49 29 50 29 51 28 52 53 54 2 1 1 1 1 1 1 1 1 2 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 2 2 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 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 42 43 44 45 46 47 48 49 50 51 52 53 54 0.2054 -2.4862 0.6394 -3.8137 -2.8652 1.5176 2.976 0.4704 3.9342 -0.8639 0.0369 -1.9967 -2.8766 -0.715 5.3635 -4.4495 -3.8398 -1.2436 6.2407 5.8085 -1.5058 -5.4746 -4.2653 -2.3197 7.563 7.1306 -5.8854 -5.2929 8.0078 1.1758 1.4369 3.3197 3.0377 1.3766 0.3724 3.5847 3.8953 -0.238 -1.3237 -2.602 -1.5846 -4.0041 -0.9026 5.9051 5.1339 -1.5042 -5.9322 -3.8112 -3.0326 8.2459 7.477 -6.681 -5.6336 9.0372 -1.6456 3.9115 0.5973 -0.2571 -2.1833 0.3088 0.1356 2.0156 -0.1949 -0.0712 -0.4588 -1.0752 -1.2052 2.6068 -0.3991 -0.6496 -1.8544 2.2142 0.6846 -1.6712 3.6425 -0.0717 -2.5371 3.038 0.496 -1.8599 -0.7648 -1.9757 -0.7762 -0.6129 1.1073 1.0493 -0.6574 2.5591 2.1464 -1.097 0.6064 -0.009 0.9065 -0.7616 -2.0618 0.5853 1.4309 1.6808 -2.5229 4.2617 0.8686 -3.4784 3.1241 1.3399 -2.8503 -0.3521 -2.491 -0.9231 1.0227 -0.2365 0.623 1.1866 0.6121 -0.5041 -0.0841 0.9312 -1.2362 2.4807 1.3149 2.7064 1.4897 0.2245 -0.8011 0.0367 -0.3019 -1.0283 -0.7579 -0.4419 0.6651 -0.7132 -1.454 -1.264 -0.3555 -0.0395 -1.8567 -2.2223 0.0037 -0.9897 -1.25 0.4181 0.6732 0.6375 2.0139 -1.7552 -1.9855 3.3778 2.3244 3.5651 2.9501 1.713 -1.6892 -1.0335 -0.4695 1.5505 -0.4276 -1.7466 -2.071 -0.3213 0.2407 -2.4722 -3.1167 0.3172 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 028CFC1600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.3051 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.704 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10577160 103 18335414729696347460 10674148 151 18409724041932642605 1200032 147 14707748621199544399 12107698 1 18411135849217008508 12788726 201 18261668186401114475 12857493 111 18412259575702510168 13947920 24 16660633051651900581 13947920 75 18410290273140734385 14068700 675 18413107281818162652 14340393 91 18411129242824344149 14508225 48 18333733545740660284 14931854 50 17968640671783768263 15183329 4 16805317799852415754 15461852 350 18342461410029885268 16992727 255 17968089768813361413 16993089 31 16557926537342180868 18336668 15 17203044196702092431 19958102 18 17676206841035913810 21236236 1 18261118426635448864 21304303 282 17677052317874239829 22224240 67 9799700298698200787 23536364 44 17749391489999384641 23559900 14 17895479249396888912 23929065 36 18339067204112586384 255183 313 18053408529607546273 2838139 119 14201391720385853886 4280585 95 18343016726766299975 5080951 261 18341052900041141513 5171179 24 18272363226094264777 5969126 39 18413107260285082884 7226269 152 17894633681540732648 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 570.12 18.3 3.51 1.98 36.77 3.64 0.79 -11.48 -8.52 -4.1 -0.66 -2.85 -0.7 -0.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1228.092 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 313.5 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 2 36 75 82 41 87 7 32 61 111 16 21 80 5 84 50 15 31 40 30 69 39 110 62 58 54 28 20 86 77 74 6 85 67 1 83 29 94 24 70 12 72 48 73 81 66 11 97 47 37 42 79 25 17 52 23 92 43 22 34 56 13 63 90 76 88 33 51 98 8 108 38 93 109 106 35 99 4 95 103 107 10 91 3 59 96 19 71 18 64 102 65 14 104 57 105 46 44 68 60 55 45 9 49 89 101 27 78 26 53 100 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.57 10 0.06 11 0.57 12 0.18 13 0.01 14 -0.18 15 -0.14 16 -0.15 17 0.23 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.01 22 -0.15 23 -0.15 24 -0.01 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.66 4 0.03 42 0.27 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 0.3 8 0.48 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 4 donor 3 4 5 13 cation 5 2 14 18 21 24 rings 5 4 5 13 16 17 rings 6 15 19 20 25 26 29 rings 6 16 17 22 23 27 28 rings 29 0 0 0 0 0 0 0 1 2