5428529 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 9 10 10 11 11 12 12 12 13 13 8 15 9 24 14 25 15 6 8 9 7 10 12 16 17 11 13 15 18 14 19 20 21 22 14 23 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 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 -0.6132 0.8452 4.0141 -2.827 0.0195 -1.404 -1.8719 0.3702 1.0565 -2.3173 1.6984 -2.113 2.3928 2.7131 -1.9633 -1.2416 -2.8362 -3.3792 1.937 -2.4878 -1.1947 -2.8579 3.1907 1.6952 4.5818 -2.0341 2.5986 -0.8774 -2.6048 0.3168 0.6652 2.0836 -1.0258 1.2585 -0.3146 -1.4424 2.7479 0.8561 -0.4923 -1.7355 2.6833 2.0781 -0.0971 -2.496 3.7663 2.813 2.2033 1.5949 3.0706 -0.0892 0.0754 -0.3075 0.187 0.0236 -0.1249 -0.2279 -0.3903 0.0239 -0.1668 -0.1758 0.1295 0.9498 -0.0623 0.0856 -0.0194 -1.0496 -0.9203 -0.2458 0.2446 0.8025 1.5421 1.5405 -0.0956 -0.3108 0.1372 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0052D53100000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 46.4912 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.472 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10493431 412 18125445211106538713 10967382 1 18049721810962355292 12382932 28 18194680371886147504 13140716 1 18338520866860057003 13380535 76 18196929972634255743 15001771 113 18337393858619465117 15309172 13 17977670805452193521 15906896 17 18129938975769945677 16945 1 18410577292302714383 193761 8 18337953501305890612 19591789 44 17331128195574779174 19973954 147 18410009983052400652 20510252 161 18341891934929293456 20871998 184 18272931634918853422 21501502 16 18336271231593740188 22802520 49 17985841323829664854 2334 1 18050005798684994095 23402539 116 18270666585626594421 23419403 2 16105484210349412869 23552423 10 18116431633814280758 23559900 14 18126849297189835902 2748010 2 17977955583427183095 528886 8 18194113015201380336 54173680 148 18410010996823197866 6992083 37 18261118413397288108 7364860 26 18051976119406407876 81228 2 18408888438448215555 8809292 202 18260830431429079443 90316 7 17825365424597637560 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 285.22 4.53 3.06 0.68 2.82 0.11 0.05 -0.43 0.38 -2.45 0.22 -0.17 0.21 -0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 618.748 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 156.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 2 1 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.23 10 -0.14 11 -0.15 13 -0.15 14 0.08 15 0.71 18 0.15 19 0.15 2 -0.53 23 0.15 24 0.45 25 0.45 3 -0.53 4 -0.57 5 0.03 6 -0.17 7 0.14 8 0.08 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 12 hydrophobe 1 2 donor 1 3 donor 1 4 acceptor 6 1 5 6 8 10 15 rings 6 5 8 9 11 13 14 rings 15 0 0 0 0 0 0 0 1 33