5280536 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 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 4 4 4 5 5 6 7 8 8 9 10 10 11 11 12 12 12 13 5 12 7 22 13 6 8 10 6 7 14 9 9 15 16 11 17 13 18 19 20 21 23 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 10 4 17 11 18 13 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 2.9078 3.3434 -5.3572 -0.5089 1.8638 0.5681 2.0825 -0.2903 1.0055 -1.8599 -2.9936 3.5391 -4.3004 0.4095 -1.0961 1.1628 -1.9321 -3.0157 3.9564 2.8276 4.3546 3.3018 -4.2727 -1.2507 1.4685 0.0345 -0.0707 -0.4095 -0.9225 0.9556 1.2945 1.8076 -0.6057 0.1119 -1.8419 -0.5716 -1.9887 1.9914 2.8724 -1.6779 1.1766 -1.0706 -2.4617 -2.4781 2.4283 -1.6582 0.4939 0.122 0.0907 -0.0513 0.2528 0.1935 0.0676 -0.2366 -0.177 -0.1136 0.0386 -0.6402 -0.0404 0.3418 -0.4479 -0.3272 -0.2857 0.2358 -1.2952 -1.1952 -0.2855 -0.0299 -0.2256 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050931800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 41.649 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 10219947 1 18413390942853644159 11471102 20 18408318904299295421 12032990 46 18337674118025498511 12346645 6 18343021120591586358 13571099 22 18411140251072819633 14251717 144 18410571794871390307 14252887 29 18408887351568165320 14325111 11 18409728499881322771 14576447 43 17984689272009297399 15442244 35 18340771438228764305 15536298 74 18413670218522158752 161256 15 18335979792551417644 16945 1 18338793545738535308 18186145 218 17967808349739322191 20339313 130 18413390921104468658 20645477 70 18410853261474626303 20871998 22 18269554940674281686 21501925 9 18410565167857918810 23402539 116 14764054620337519113 23402655 69 18411694401129069973 2748010 2 18264191548718597484 3071541 37 18262243325930923724 449060 62 18339924917359840512 5104073 3 18410856577552954203 522135 26 18410013238706234799 7364860 26 18343301500673630120 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 249.93 7.8 1.72 0.66 9.22 0.22 0.02 -2.12 0.07 -1.96 0.16 -0.16 -0.07 0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 516.785 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 143.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.36 10 -0.18 11 -0.14 12 0.28 13 0.5 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 2 -0.53 22 0.45 23 0.06 3 -0.57 4 0.03 5 0.08 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 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 donor 1 3 acceptor 6 4 5 6 7 8 9 rings 13 0 0 0 1 1 0 0 1 3