142076 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 8 8 7 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 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 12 12 12 13 13 13 14 14 14 10 12 9 14 7 24 25 5 6 8 7 15 16 9 17 18 19 11 20 10 11 21 13 22 23 26 27 28 29 30 31 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 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 -2.5417 -1.3131 5.13 1.6002 3.0882 0.8251 3.6764 0.9835 -0.5668 -1.1833 -0.4082 -3.1322 -4.4997 -1.6585 3.5093 3.3923 1.3006 3.4069 3.262 1.5764 -0.8746 -3.2274 -2.5133 5.3918 5.5274 -4.9868 -4.4213 -5.1382 -0.7593 -2.1903 -2.3148 -0.5489 1.9368 0.0873 -0.267 -0.1702 0.8903 -0.0326 -1.5147 0.7998 -0.448 -1.6052 -1.1519 -0.5438 2.568 -1.0544 0.6854 1.8657 -0.9014 0.8494 -2.4236 -2.5844 -2.2291 -0.9908 0.892 -0.7259 -0.9928 0.5367 -0.6913 2.943 1.8751 3.4142 -0.4102 -0.5961 0.8942 -0.4643 -0.4833 -0.5395 0.9282 -0.3707 -0.5212 -0.4277 -0.3524 0.7395 0.9678 0.6355 -0.9803 -1.1013 -0.6113 1.5396 1.43 -0.3113 -0.287 0.5659 1.6311 0.3258 0.425 1.8379 1.1254 0.0906 1.1345 1.2944 0.4147 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00022AFC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 43.5443 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.376 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 11095872788063349506 10130415 120 18188217610152483363 10465860 250 17967250931614055475 11132069 177 18273219711450091359 11680986 33 18051132488623304239 12251169 10 18411698824639319018 12390115 104 18058746718768736744 124424 183 17894628193200528903 13140716 1 18194402427277783890 13380535 21 18051991220163105430 13764800 53 18129660777283881400 14178342 30 18191310377247394568 14252887 29 18269574817714654523 15209294 21 17846786186784980563 15219456 202 17988079981317458046 16945 1 18413109480492907902 18186145 218 16774074064710594390 19010151 120 17095243622401057532 200 152 15285354024936246266 20388701 513 18340496581849189813 20510252 161 18343581815777010520 21069387 34 14345798231719055194 21637258 2 15792002450106725131 23402539 116 18339913896357792735 23402655 69 9871205873643709875 26918003 58 17749106712166677227 2748010 2 18195813959568237486 43471831 8 18188205390960633082 5104073 3 18265320730544652074 53655031 270 18334297565208925259 58734987 124 18412263909075513433 69474 34 18201998875847018361 81228 2 18118708555355949337 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 271.39 7.25 1.94 0.99 3.41 1.16 0.15 -1.11 3.77 -1.41 0.03 0.14 0.03 0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 545.091 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 160.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 25 64 44 14 62 21 34 31 68 17 4 33 54 41 50 61 36 5 48 38 9 37 28 65 49 16 67 57 29 45 66 51 22 13 58 53 6 60 20 30 35 42 18 8 59 55 56 47 52 46 3 40 63 27 43 39 26 11 12 10 19 23 7 32 15 24 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 18 1 -0.36 10 0.08 11 -0.15 12 0.28 14 0.28 17 0.15 2 -0.36 20 0.15 21 0.15 24 0.36 25 0.36 3 -0.99 4 -0.14 5 0.14 6 -0.15 7 0.27 8 -0.15 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 6 4 6 8 9 10 11 rings 14 0 0 0 0 0 0 0 1 1