13891346 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 8 8 8 8 7 7 7 6 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 2 3 3 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 14 15 15 16 17 18 19 19 20 21 21 22 16 17 23 34 23 8 11 14 30 31 18 32 33 9 12 14 15 11 13 17 16 13 24 25 21 19 26 18 20 20 22 23 27 22 28 29 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 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 29 30 31 32 33 34 2.2693 4.4018 -5.9427 -4.3311 0.6066 -1.2929 4.9765 -0.1969 -1.5925 2.4625 1.921 0.2482 1.6056 -2.1159 -2.4347 2.7699 3.902 4.2318 -3.7873 4.7317 -3.4688 -4.3045 -4.6595 -0.4292 1.9748 -2.0306 5.7935 -3.8848 -5.3508 -0.306 -1.6929 4.529 5.975 -6.5289 -2.2041 1.7534 -1.121 -1.6139 -0.321 1.8012 -2.2796 0.6593 0.5205 0.8119 -0.2194 1.7316 1.8059 1.0784 -0.1885 -1.2998 0.8515 -1.2547 -0.3382 -0.2462 0.9287 0.2202 -1.0764 2.4999 2.6385 -0.6247 -0.1984 1.3589 0.1288 1.92 2.1946 -3.0091 -2.3093 -1.6194 1.2972 -1.5848 -0.7095 -2.2209 0.4169 2.3543 0.8517 -0.053 0.29 -0.636 0.1124 -0.8096 -1.105 1.4606 -0.5719 0.6374 -0.9246 0.3429 -0.2664 -0.384 1.7659 0.9025 -1.1661 -1.1688 -1.6966 -1.4837 -0.6081 2.6735 1.1802 2.1718 3.1961 1.3923 0.6876 -1.318 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00D3F71200000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.0634 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.066 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 16486417560371661566 10912923 1 18272378572053896352 11045977 3 13830137217141690741 11545043 162 15985115088793262148 11578080 2 18198595831688559081 12236239 1 18341899588888185601 12403259 415 15936417740427003769 12596602 18 18060699494421645800 12616971 3 18337117778016027489 12788726 201 18060147543942707995 13544653 18 17967538934798696388 13760787 5 18187652400671770005 13911987 19 17533802626001854684 14178342 30 17417541202693434517 14294032 229 17702121179558203697 14386348 63 16588033419671757153 14844126 61 15879536357622434578 15183329 4 18115012027829168133 15188451 53 17774990285347244279 15375358 24 16732706077233197624 17138139 8 18125423461672051471 17349148 13 18341899588450452671 17357779 13 17385723573515607068 1813 80 18337401439268255276 18186145 218 16008750191129303577 18222031 100 18262230028749124546 19784866 240 18410008823828189655 200 152 18335139782604981849 20028762 73 18410849924644402362 20511986 3 18341039740609349929 20645477 70 17748826323837583346 21033648 29 16371007442225638189 21065201 7 16845024415520392924 21285901 2 16950271893239847031 21728266 224 17917706886121489143 221357 26 17603854608014734813 22646028 1 18413671305286034653 23175994 123 17022914445007721357 23366157 5 17699839924436614201 23557571 272 16199887106453311137 23559900 14 15213299695215927354 23596394 208 17095237008177866666 2838139 119 11023008071277036067 2871803 45 17603865572807667358 314194 84 18408044017512584978 3286 77 18131059416752223656 351380 3 18201437017242505959 4098825 35 18040708157410882077 439807 62 18191020300353978367 46194498 28 16371580339655425287 474 4 18122911090745973616 5104073 3 17346320457585225563 5283173 99 16008739187243536029 573450 72 18060143106898703641 57527295 17 16878773895144253107 59682541 52 17750493162460421999 602551 16 16988562428626786391 7471813 234 18410853257042716740 7495541 125 15770060544871151424 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 434.91 11.55 2.01 1.7 2.77 0.29 0.24 5.08 -2.55 -1.58 0.04 1.54 -0.24 -3.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 974.965 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 227.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 3 4 1 5 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.57 10 0.09 11 0.4 12 -0.15 13 -0.15 14 0.1 15 -0.15 16 0.47 17 0.47 18 0.11 19 0.09 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 0.63 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.4 31 0.4 32 0.4 33 0.4 34 0.5 4 -0.57 5 -0.62 6 -0.9 7 -0.9 8 0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 3 3 4 23 anion 6 10 11 16 17 18 20 rings 6 5 8 10 11 12 13 rings 6 9 14 15 19 21 22 rings 23 0 0 0 0 0 0 0 1 17