1183 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 6 7 8 8 9 10 11 11 11 4 11 7 19 10 6 7 6 8 10 12 9 9 13 14 15 16 17 18 1 1 1 1 2 1 2 2 1 1 1 1 2 1 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 2.2627 2.3372 -3.6702 1.1085 -1.3066 -0.1177 1.146 -1.269 -0.0428 -2.5853 2.1371 -0.2062 -2.1826 -0.0279 -2.553 1.6477 1.6479 3.1516 2.1681 -0.987 1.7917 -0.303 -0.2634 -0.1985 -0.9281 1.1309 1.1959 1.8606 -0.8912 -2.4077 -2.0095 1.7848 2.9473 -1.994 -2.7702 -2.7701 -2.8203 2.7496 0 0.0004 0.0004 -0.0001 -0.0002 -0.0001 -0.0002 -0.0002 -0.0001 -0.0001 0.0001 0 -0.0002 0 -0.0004 -0.9105 0.9106 0 0.0005 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000049F00000006 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 35.4415 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 12795757797509687692 13380535 76 18191300692006413042 14128692 85 18338806598012019294 161256 15 18409448076781462996 16945 1 18338516477134454757 193761 8 18266458715587748388 20201158 50 18335136513982005779 20645476 183 17391364283478971652 20645477 70 18410568509860024463 20871998 184 17841141161049831630 20871998 22 18270123387927521950 21040471 1 17546164563643828836 21501502 16 18339367361648037585 23235685 24 18192424401422048641 23402655 69 18341036511468904165 23552423 10 18334862692510136644 241688 4 18264489473055951104 2748010 2 18337665321906193605 29004967 10 18262521527825939729 528862 383 18336539520878388266 528886 8 18195241350212216041 63268167 104 18340491161690159257 7364860 26 18343019999710642946 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 208.77 3.98 2.24 0.59 2.19 0.05 0 -1.59 0 -1.51 0 0.01 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 436.088 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 118.8 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 6 1 4 5 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 16 1 -0.36 10 0.42 11 0.28 12 0.15 13 0.15 14 0.15 15 0.06 19 0.45 2 -0.53 3 -0.57 4 0.08 5 0.09 6 -0.15 7 0.08 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 4 1 1 acceptor 1 2 donor 1 3 acceptor 6 4 5 6 7 8 9 rings 11 0 0 0 0 0 0 0 1 5