69692185 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 8 8 8 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 2 2 3 4 4 4 4 5 5 6 6 6 7 7 8 9 10 10 11 11 12 12 13 15 15 16 16 17 18 18 18 12 14 9 32 14 5 7 19 20 10 11 8 9 14 8 21 22 13 15 23 16 24 13 18 25 17 26 17 27 28 29 30 31 1 1 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 7 4 21 8 6 22 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 4.1017 0.7964 2.8388 -1.9281 -3.0784 1.6722 -0.6127 0.4037 1.8153 -3.4503 -3.7707 4.191 3.103 2.8981 -4.5143 -4.8347 -5.2065 5.5757 -2.1029 -1.9059 -0.5107 0.3217 -2.9179 -3.4901 3.1875 -4.8037 -5.3735 -6.0349 6.2155 5.5994 6.0019 1.1519 0.583 -1.9066 2.4345 1.6123 0.6456 0.3547 0.9142 1.0216 -0.9826 0.1684 0.2289 -0.8209 -1.5905 1.2103 -0.7255 -0.665 -1.1422 -1.3404 2.2777 2.2696 0.3025 1.6612 0.4846 0.5922 -2.6698 -1.0974 -0.9898 -1.8384 -1.0379 -2.4331 -0.9388 -2.8059 0.0579 -0.2025 -0.2004 0.2487 0.1188 -0.2237 0.4426 -0.4155 -0.1309 -1.1381 1.2557 0.1486 0.0598 -0.1236 -1.2581 1.1358 -0.121 0.3459 1.1039 -0.6304 1.3368 -1.29 -2.0312 2.2408 0.131 -2.2366 2.0211 -0.2143 -0.4892 0.4103 1.2707 -0.1068 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04276B1900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 47.1058 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11089746 13 12829493670814563854 11405975 8 18337673010304238177 11806522 49 18409167675804896172 12236239 1 17989207057818356197 12596602 18 16917065581308550459 12616971 3 18201725063223442237 13167823 11 18342459240106224489 13544653 18 18335143102799538893 13675066 3 12679465304709198401 13862211 1 18336824192044334498 14341114 328 17775012305654957753 14849402 71 17631442523235185536 15183329 4 11602815770917597664 15196674 1 18410856551229332973 15375462 189 18060421335096461873 15788980 27 18408040697745321709 15961568 22 16081935991318857612 1601671 61 9799683801639334562 17349148 13 18409451375374251898 17862501 102 18342173341365914152 17870717 6 16588025706406300707 18186145 218 17240202127611827753 19050596 39 18131356293239252801 193927 3 18410584958935492687 19433438 38 17821725001474139383 19489759 90 15936126348349610103 200 152 18412542107076586177 20028762 73 18273209807293216558 20261772 1 18202280316252902871 20281475 54 18272930566046840369 20645477 70 18333448754916555028 21267235 1 18412270523114276126 21709351 56 18335700503264908444 221490 88 18335703819090241972 22393880 68 17603855694346151835 22646028 1 18343301461528339985 22646028 28 18343581837388912423 23402539 116 18187083910300337545 23557571 272 17022900130097709541 23559900 14 17967813885477679552 26918003 58 18408324363361068753 2871803 45 18259698991351560723 312423 11 18340220625657995925 3286 77 18334575724719056796 4214541 1 18337954493965679265 474229 33 18412824690086488854 4921388 177 16443073807314408171 5104073 3 18412825754937776688 5283173 99 18042954403510918821 602551 16 15697707211768905175 9709674 26 18337681831976867619 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 352.82 12.35 1.88 0.98 1.2 0.31 0 -4.93 -0.85 -1.39 0.05 1.34 -0.08 -0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 748.796 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 195.3 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 3 19 14 13 16 20 10 11 9 17 8 7 5 12 2 18 4 15 21 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.23 10 -0.15 11 -0.15 12 -0.06 13 -0.15 14 0.71 15 -0.15 16 -0.15 17 -0.15 18 0.14 2 -0.53 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.57 32 0.45 4 0.28 5 -0.14 6 0.01 7 -0.29 8 -0.15 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 donor 1 3 acceptor 6 1 6 9 12 13 14 rings 6 5 10 11 15 16 17 rings 18 0 0 0 1 0 1 0 1 11