5310979 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 21 13 22 12 13 14 23 14 11 19 20 9 10 11 15 10 12 16 13 17 14 18 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 8 12 10 16 2 1 10 8 13 9 17 2 1 11 7 8 14 18 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 -1.1329 3.5656 0.2483 2.9161 -3.4392 -2.4754 -0.9979 0.1336 0.6091 1.3991 -1.0607 -0.0784 2.6786 -2.366 0.1973 1.0053 1.3643 -1.1035 -1.7866 -0.1617 -1.6063 4.4253 -4.2828 2.4321 -0.7989 2.4576 -0.8031 -0.995 -0.2784 -2.206 -0.5186 0.8892 -0.0942 -0.8261 1.9944 -0.595 -0.6577 -1.1562 1.1607 0.0172 -0.158 -2.3864 -2.3283 3.1675 -1.1341 -0.8916 -0.5318 0.797 1.2814 -1.3879 0.5184 -1.4048 0.9905 -0.3472 -0.4906 0.3223 0.5072 0.1988 -0.2074 -0.2459 -1.2229 -1.4654 1.4033 1.3758 1.6113 1.561 -0.0876 0.4643 0.0287 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00510A0300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 22.7663 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.995 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 17548979313395150156 10130415 120 18335987544455671074 10353120 184 18408327665911240615 14648413 74 17903079172309166361 15490181 7 17473269773348197804 15848700 24 18343863316291332007 16945 1 18259988162725133958 201361 129 11820090233333091263 20711985 344 18197237861844478982 21130352 189 18338510958164562081 21296965 67 18410854373591204139 21501502 16 17976825616228859795 22802520 49 17770788913925655294 23419403 2 17908942717380877860 23559900 14 18336533929632841818 2748010 2 18047752881963618443 305870 269 17479451687033395497 7364860 26 17839469125827859995 81228 2 18268723722604970360 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 247.92 4.38 2.26 1.1 0.95 1.59 -0.11 -2.5 -0.37 -0.57 0.62 0.06 -0.02 0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 508.055 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 143 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 6 10 5 11 7 4 9 2 8 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.65 10 -0.1 11 0.43 12 0.72 13 0.72 14 0.66 15 0.1 16 0.1 17 0.1 19 0.36 2 -0.65 20 0.36 21 0.5 22 0.5 23 0.5 3 -0.57 4 -0.57 5 -0.65 6 -0.57 7 -0.99 8 -0.19 9 -0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 3 1 3 12 anion 3 2 4 13 anion 3 5 6 14 anion 14 3 3 0 0 0 0 0 1 1