54695991 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 17 17 9 9 9 8 8 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 2 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 14 15 15 16 18 19 19 20 20 21 21 18 22 17 17 17 14 32 11 11 12 15 10 11 14 13 23 24 17 25 26 18 19 16 16 27 28 20 21 29 22 30 22 31 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 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 -2.5373 -4.8615 4.1348 2.1164 3.8279 0.1262 0.5233 2.3209 0.1861 -1.2081 1.0161 3.1978 -2.1258 0.7455 2.8298 2.0984 3.3163 -2.7669 -2.3313 -3.6131 -3.1772 -3.8183 -1.6387 -1.158 4.1841 2.8095 3.8528 2.5298 -1.8538 -4.1138 -3.3299 0.7322 0.4137 2.3218 2.7974 2.3474 1.2857 -3.5757 0.3726 -0.3428 -1.6015 -1.6725 -0.4308 0.7491 -0.6602 -2.4683 -1.2684 -2.3 1.8002 0.3161 -0.7144 1.2382 0.208 1.1843 -2.6646 -1.6228 0.3376 1.211 -1.1317 -3.0116 -1.4734 2.0005 0.1523 -4.0398 -2.8232 1.6403 -0.1473 0.5442 1.3936 0.9737 -1.7038 -0.4104 -0.4248 -0.977 -0.9108 -0.8197 -0.3522 0.4427 0.4782 0.9071 0.2551 -1.115 1.0264 -0.4991 1.6424 0.8796 -0.7813 -2.0685 -1.0652 -1.7338 0.8104 1.6028 1.6397 -1.0925 2.7172 1.5751 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342983700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 47.8656 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 12251900361289159216 10165383 225 17970656067300931382 10366900 7 17895766075760250183 10498660 4 16056874711212279833 11640471 11 18059847334091876663 12173636 292 17988360472446101055 12390115 104 18118694450868284324 12549972 3 16735784525444915413 12633257 1 18114744811373902867 12788726 201 17324663552582344022 12824470 246 12540708019805367621 13134695 92 17758380894878201038 13140716 1 18333730199865989682 13583140 156 15141786466702351838 13878862 14 18046053862365129317 14142880 1 18339079414709194781 14178342 30 17968106372961494939 14251764 75 18271825522301494393 14787075 74 17909539902771544127 14955137 171 18050579447323646978 15238133 3 17977682917133049297 15342168 16 18342743992422719333 15475509 8 17985559853749360102 15534591 1 17988365965598470231 17980427 23 17629733735503580442 1813 80 17339288809684599334 18186145 218 18412829092485749374 18219364 16 18261383477324800013 19049666 15 16809258264737380311 20510252 161 17470723781423584034 21033648 29 17313664829133416437 21041028 32 17688871930439425890 21475661 188 17904486204034010921 21503847 285 18129391414315054420 21731228 192 18334015029259507810 21756936 100 18200600331695546572 21864079 5 18130793334664209273 22182937 141 18195815282481292394 23557571 272 14619638213204261407 23559900 14 16226893211943592855 2748010 2 17749663004826149894 283562 15 17832699450280269186 2838139 119 17416957512802481464 392239 28 18050863396617713003 469060 322 17752767102550793235 474 4 18412822473708888209 49207404 50 18041575688437144739 495365 180 17970606542191218879 5895379 119 16770716005100454561 633830 44 18343868818313353772 7226269 152 18201718505405046016 7615 1 17987777653868375911 7808743 9 17973455583336354412 81228 2 17610631086670598966 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 417.95 8.08 3.09 1.87 2.76 0.23 -0.89 -6.84 2.79 -2.79 1.2 1.83 -0.21 -0.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 879.36 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 238.3 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 16 69 57 42 33 34 65 46 54 67 56 47 61 38 20 49 66 68 39 51 23 44 15 55 40 60 31 52 28 18 62 35 50 36 9 11 14 29 25 63 30 21 19 10 32 53 24 45 5 22 37 12 48 17 59 43 58 13 64 6 26 3 7 8 27 2 41 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.18 10 0.28 11 0.62 12 0.3 13 -0.14 14 0.08 15 -0.04 16 -0.15 17 1.02 18 0.18 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 0.18 27 0.15 28 0.15 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.45 4 -0.34 5 -0.34 6 -0.53 7 -0.57 8 -0.47 9 -0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 6 donor 1 7 acceptor 6 13 18 19 20 21 22 rings 6 8 9 11 14 15 16 rings 22 0 0 0 0 0 0 0 1 3