17191165 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 16 16 8 7 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 2 2 3 4 4 4 5 5 6 6 6 6 7 7 8 10 12 12 12 13 13 13 14 14 15 15 16 7 9 10 16 11 9 11 19 8 9 10 11 17 18 8 12 13 14 20 21 22 23 24 25 15 26 16 27 28 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 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 2.9575 -4.5236 -0.7632 0.446 2.1543 -1.9397 4.132 3.5207 1.749 -3.1753 -0.6909 5.5524 4.1917 -3.4248 -4.7402 -5.446 -2.0325 -1.7765 0.3583 5.683 5.9334 6.1803 4.9389 3.473 4.6914 -2.7019 -5.1483 -6.4592 1.6114 0.3422 -0.9849 0.9563 -0.7762 1.1033 0.3634 -0.8306 0.4616 0.4279 0.2155 0.662 -2.138 -0.1802 -0.7236 -0.5101 1.4866 1.9774 1.9543 1.0401 1.4149 -0.2285 -2.0986 -2.9245 -2.4261 -0.2347 -1.2445 -0.814 -0.3308 1.0964 0.7226 0.17 0.2495 0.4978 -0.2649 0.0557 0.0717 0.0443 0.4812 -0.5359 0.207 -1.1663 -1.2309 -0.0674 1.5218 -0.1459 -0.0028 -1.5554 0.1623 -0.4325 1.006 0.4586 -0.7234 -1.9705 -2.0873 0.1548 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 010650FD00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 19.0078 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 10912923 1 18060423507964688025 11089746 13 12685094817085966214 11128504 68 18343021133271097660 11287383 113 17240488038925498361 114248 4 17676205783924930061 11471102 20 18260550022294776328 12107183 9 17623017793578511169 12236239 1 18060423512418059888 12916748 109 15791732992390297565 13167823 11 18202001018987823071 13288520 33 17489871553114437797 13533116 47 18341331111317395658 13675066 3 13254794646673112721 13690532 89 18410009909948370363 13760787 5 18410013230316753729 14123238 8 18411702092740146649 14251718 22 17603870034909429307 14252887 29 13326858837633133684 14350574 20 18335140933930400289 14573314 32 16877659033008156807 14576447 43 18343297093799599876 15239154 128 7997967981429969255 17834072 33 18272370884378869500 18186145 218 17530965769784406009 19489759 90 14836127641903158113 200 152 18342738516054469977 20279233 1 16877949334380005240 20281475 54 18202277009481090289 20645477 56 17385725841242267693 20645477 70 18260831454216806418 220451 1 18202289099687499411 22646028 1 18273494554849344049 2297311 6 16200160901880699665 23035841 295 17203615878197152806 23402539 116 18342739602707835805 23402655 69 18410572847054105349 23557571 272 15195300680773216248 23559900 14 18265050408981200256 23596394 208 17240757337680611106 2916195 48 15357981221768945780 300161 21 18131347501224854953 3268164 11 15285349652949955727 34797466 226 16009045976805214943 351380 3 17989486329149822695 3545911 37 18259990400703645608 4990 188 17458343035148550752 5104073 3 18342176622393907489 5281201 14 17822292361989825892 542803 24 17847065484155314512 573450 72 17632577124286163849 5924683 9 12247096664081643309 602551 16 15913033357091989222 633830 44 18040152886189267505 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 321.14 13.29 1.47 0.98 1.87 0.35 -0.11 1.94 -1.94 -1.73 0.06 1.05 0.05 -0.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 647.643 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 190.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 43 4 51 28 50 49 2 46 52 7 16 11 44 10 47 15 37 30 13 34 21 39 19 31 14 32 5 36 35 25 38 40 8 17 24 33 29 3 41 48 12 18 45 42 6 26 9 22 23 20 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.08 10 -0.14 11 0.57 12 0.18 13 0.18 14 -0.15 15 -0.15 16 -0.11 19 0.37 2 -0.08 26 0.15 27 0.15 28 0.15 3 -0.57 4 -0.49 5 -0.57 6 0.24 7 -0.14 8 0.05 9 0.44 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 3 acceptor 1 4 donor 5 1 5 7 8 9 rings 5 2 10 14 15 16 rings 16 0 0 0 0 0 0 0 1 3