645982 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 16 8 7 7 7 7 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 1 1 2 3 3 3 4 4 5 6 6 7 7 9 10 10 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 21 8 11 9 8 9 13 5 8 11 18 19 20 21 10 14 15 12 16 17 22 23 24 18 25 19 26 20 27 21 28 29 30 31 32 1 1 2 1 1 1 1 2 2 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 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 1.1371 -3.8406 -1.4852 -0.4754 0.7953 -3.6753 5.9076 -0.4393 -2.8513 -3.1368 1.7267 3.1495 -1.2883 -3.2252 -3.3104 3.6592 4.0173 -3.4962 -3.5775 5.0333 5.3754 -0.7637 -2.2509 -0.7278 -3.0909 -3.2432 3.0205 3.7029 -3.5783 -3.724 5.4812 6.0943 -1.6889 -2.1532 -1.8944 0.3024 0.8504 2.7356 0.6099 -1.013 -1.4267 0.0206 -0.0786 0.1558 -3.3837 0.7546 0.6079 1.3836 -0.8454 2.1075 1.9673 1.5588 -0.5705 -3.614 -3.9017 -3.7334 0.3061 0.0431 2.1925 -1.8203 2.742 2.4909 2.4977 -1.3154 -0.0177 -0.1627 -0.0521 -0.0435 -0.0278 0.1539 0.032 -0.0401 -0.0713 0.007 -0.0133 0.0022 -0.1528 -1.1568 1.2424 -0.405 0.4243 -1.0298 1.2621 -0.3717 0.4206 -1.0849 -0.1661 0.7192 -2.1346 2.1651 -0.7447 0.7786 -1.906 2.2011 -0.6799 0.746 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009DB5E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.6767 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.524 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17762618795165765679 11405975 8 18408037425518247642 12107183 9 18119521038693708690 12390115 104 18270415918107549153 12670546 56 18114173164285630330 13073987 5 18408601487710092434 13140716 1 17905616849541891139 13167823 11 18334010623166270650 13544653 18 9943514224271025186 13675066 3 17603872178409294386 14251751 93 18335417971805201643 14251764 75 17340140948639940833 14508225 48 17910942862655687599 14790565 3 18263087764083684652 15021287 119 17385721405422201364 15042514 8 18193561296999654731 15196674 1 18409446990613698870 15239154 128 18334858333614534724 15788980 27 17894629253840965300 17834072 32 18337391535137395909 17844677 252 18337960094750349612 200 152 10592040254519924124 20510252 161 18341896329092560051 20645477 56 18342182171739637907 20645477 70 16916802755749700438 21236236 1 18412261757054175127 21279426 13 18270687446546904470 21421861 104 17823688669560426042 23402539 116 18272928298256739292 23402655 69 18408324402474638780 23559900 14 18198894997360586240 27216 239 18260274014811732529 283562 15 18410290350645733787 350125 39 18411703222870388137 4214541 1 18409728486832968564 5104073 3 18334853931504795394 543358 83 18335700508361566306 559249 180 18408879612702294658 6327066 14 18262231102459722653 633830 44 17986397685144556757 7226269 152 18131348566920200296 90127 26 18187655704118649850 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 405.25 11.46 2.89 0.91 13.18 1.09 -0.07 -5.16 -0.5 -3.08 0.18 -0.82 -0.36 -0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 873.661 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 224.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 16 20 12 6 7 23 14 17 5 3 22 11 13 2 21 15 10 9 19 8 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.08 10 0.09 11 0.33 12 0.05 13 0.3 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.16 19 0.16 2 -0.57 20 0.16 21 0.16 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.42 30 0.15 31 0.15 32 0.15 4 -0.34 5 -0.34 6 -0.62 7 -0.62 8 0.44 9 0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 1 4 5 8 11 rings 6 6 10 14 15 18 19 rings 6 7 12 16 17 20 21 rings 21 0 0 0 0 0 0 0 1 1