5709872 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 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 12 12 13 13 14 14 15 16 10 11 17 8 11 18 16 17 24 17 25 26 8 10 12 13 10 11 16 14 19 15 20 15 21 22 23 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 9 10 11 16 23 5 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 26 0.2914 -1.1995 -4.5584 1.0345 -2.9695 -5.2244 1.881 2.1002 -0.5758 0.5045 -0.3007 2.9671 3.4081 4.2696 4.49 -1.8499 -4.268 1.2684 2.8201 3.5971 5.1132 5.5048 -2.0536 -2.8682 -4.9686 -6.2147 -2.3204 2.2084 -1.4587 1.7116 0.2495 0.7378 -0.5832 0.7962 -0.0939 -1.1152 1.3701 -1.4658 1.2919 -0.9654 0.411 -0.5106 -0.2633 2.7008 -2.5424 2.3626 -1.6496 0.7981 -1.5783 1.2595 1.7194 0.5178 -0.0002 -0.0005 0.0014 -0.0001 -0.0009 0.0017 -0.0005 0 -0.0013 -0.0013 -0.0007 0 0.0008 0.001 0.0013 -0.001 0.0003 0.0004 -0.0004 0.0011 0.0014 0.002 -0.0008 -0.0013 0.0013 0.0034 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0057203000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 45.5622 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.745 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18410856572978424070 11401426 45 18412260644857981969 11471102 20 18410290315483421060 11806522 49 18410293622576551413 12032990 46 18410295804414689023 12236239 1 17847062190521877903 13140716 1 18050277361257033024 13862211 1 18410568496310360594 14115302 16 17821739363607452334 14251717 144 18411700988928354775 15196674 1 18410575097584910565 15536298 74 18343021098858286824 16945 1 17689997839220461484 18186145 218 17821721741477858567 18522853 276 18413106147846192760 200 152 18201998828986973233 20510252 161 18272651204146787888 20645477 70 18412262809263491262 21267235 1 18411427193437740798 21421861 104 17825386267736088123 21452121 103 18271514394970259536 221490 88 18119534490431091499 23402539 116 18342450456639758558 23402655 69 18342455945655247151 23559900 14 18408603652326208090 2748010 2 17762900266257958728 2871803 45 18335417928723432310 335352 9 18410855430068808823 34934 24 18339637962336916210 350125 39 18410575063837615080 4072396 5 18262502719984822178 4990 188 18060146444003825390 5104073 3 18410575085037658729 53655031 270 18412263917385834145 5374978 207 18408879629665418512 537710 114 18410298033851115716 69090 78 18342454867803383838 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 317.3 9.18 1.94 0.58 7.24 0.05 0 -0.79 -0.01 -0.3 0 -0.07 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 689.684 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 170.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 26 1 -0.57 10 0.47 11 0.62 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.04 17 0.69 18 0.37 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.37 25 0.37 26 0.37 3 -0.57 4 -0.55 5 -0.54 6 -0.8 7 0.09 8 0.12 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 1 9 anion 6 4 7 8 9 10 11 rings 6 7 8 12 13 14 15 rings 17 0 0 0 1 1 0 0 1 39