62518 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 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 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 16 38 5 9 13 4 6 7 11 5 12 18 8 19 9 20 21 10 14 10 22 23 24 25 15 26 27 28 29 30 31 32 33 34 16 35 17 36 17 37 1 1 1 1 1 1 1 1 1 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 2 1 2 1 1 1 3 4 6 7 11 3 1 4 3 5 12 18 3 1 5 2 4 8 19 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 38 -4.3657 2.4855 0.5065 1.5581 1.8981 1.0862 -0.7593 0.6461 1.6105 -0.6641 0.1917 2.8409 3.0189 -2.0218 -1.8168 -3.1579 -3.0569 1.1008 2.6694 1.9073 0.3295 0.576 0.7537 0.772 2.1694 -0.4889 -0.264 1.091 3.3415 2.6301 3.5549 3.6106 2.2354 3.6968 -2.1432 -1.7472 -3.9322 -5.0393 0.5359 -0.8018 1.2734 0.7936 -0.6835 1.0819 0.3964 -1.5394 -0.3384 -0.9337 2.7705 1.638 -2.1303 0.8614 -1.7343 0.0531 -1.2428 0.8422 -1.0052 1.7916 1.3182 -1.6784 -2.5419 -1.0286 -0.323 3.1669 2.9399 3.3909 1.7479 2.638 1.1769 -2.1106 -2.8851 -2.4581 1.8609 -2.753 -1.8822 -0.1545 -0.6216 -0.6083 -0.0074 1.0463 0.7417 -1.4333 0.1101 1.0229 -1.6863 0.5777 0.2103 1.1321 -0.8929 -0.3037 0.6634 -0.2197 0.2685 2.0465 1.4553 -1.5983 -2.1931 2.111 0.5948 -1.8402 -2.6306 -0.5503 1.1925 0.1433 0.1663 1.5229 1.8238 -1.8151 -1.0148 -0.0973 -0.7107 1.0378 0.3409 -0.4961 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000F43600000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 53.8418 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 26.876 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 17976263434989896177 10863032 1 18131067177288674154 10948715 1 18055062418370099424 11578080 2 17242707846145267100 12119455 92 17631159969852112384 12138202 78 18272932713366847744 12326174 3 17416984970058321156 12382932 28 18336536230938857633 12423570 1 14519511594547372864 12654215 9 18334569144501780097 12725867 57 18413390934237413780 13134695 92 18202280277782651036 13464514 151 18263375843918483636 13571099 22 18413670205943185959 14115302 16 18114473266155832295 144361 1 17749684999242369606 14817 1 14687749857262079340 15219456 202 18342737467987348346 16945 1 18115304466849822849 17990270 104 18339361992986098099 1813 80 15409795596049370148 18186145 218 18336540535086749661 19591789 44 16901035487944423889 20233049 118 18114174190555986789 20511035 2 17395852528334449696 20645476 183 17095531694669548715 20645477 70 18202557372145869119 21069387 34 17774997977818255439 21524375 3 17330838435516795753 22802520 49 18341341006468241515 2334 1 18335422421370130371 23419403 2 16985438570416522514 23493267 7 16516544200262736321 23557571 272 18267865167317006035 23559900 14 18408609154506089190 2748010 2 18335984250331838595 296302 2 18337383954277246072 528886 8 17022913332252280878 7364860 26 18267870664511056752 74978 22 18410581716662257249 81228 2 18195819457284722632 9709674 26 18265611164359281411 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 339 5.08 2.32 1.29 3.94 0.42 0.26 -0.88 0.63 -1 -0.2 -0.84 -0.04 0.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 728.647 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 186.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 3 4 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.53 10 -0.14 13 0.27 14 -0.15 15 -0.15 16 0.08 17 -0.15 2 -0.81 3 0.14 35 0.15 36 0.15 37 0.15 38 0.45 5 0.27 7 -0.14 8 0.14 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 donor 1 2 cation 6 2 3 4 5 6 9 rings 6 3 4 5 7 8 10 rings 6 7 10 14 15 16 17 rings 17 3 0 3 0 0 0 0 1 3