54719503 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 7 8 8 9 9 10 10 12 13 14 14 14 6 11 7 21 12 22 11 6 7 9 10 8 11 14 13 15 12 16 13 17 18 19 20 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 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 20 21 22 -0.5579 -1.315 4.1441 -2.7897 0.2369 0.4955 -1.1569 -2.1705 1.3328 1.7935 -1.8887 2.8704 2.6407 -3.6352 1.1928 1.9614 3.4721 -4.1176 -3.8414 -4.1242 -2.257 4.7626 -1.6061 2.51 -0.7862 -2.0453 0.6898 -0.6764 1.1404 0.2536 1.5638 -1.1889 -1.2117 -0.3082 1.0669 0.5983 2.6421 -2.2622 1.7672 0.215 1.6692 0.1442 2.7343 -0.0355 -0.0022 -0.0054 0.0028 -0.0037 -0.0014 -0.0009 -0.0015 0.0012 -0.0007 0.0006 -0.0016 0.0016 0.0008 0.0105 -0.001 0.0009 0.0014 -0.8953 0.0571 0.8796 -0.0299 0.0032 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342F40F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 42.0645 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.398 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18411976992138082720 10967382 1 18338797810276764519 11132069 177 18412539916416282184 11769659 78 18409443726085074058 12032990 46 18337677536998983067 12382932 28 18341050799960038257 12932764 1 17385711496120057860 13140716 1 18411141376317328281 13221675 6 18409731729211601650 13380535 76 18341049614665245407 14325111 11 18410575131981747584 14911166 2 18410004404132567493 15196674 1 18410855498782867462 15442244 35 18265613170003260314 15536298 74 18342739667311452968 15775835 57 18335144176119031816 16945 1 18410573937906836868 17804303 29 18413393124823494654 193761 8 17545883728706571789 200 152 17846206778828084727 20201158 50 18342176639631940990 20510252 161 18128816343816685944 20588541 1 18341615871632487399 20871998 184 18201721768809589687 21267235 1 18410020952378217315 21501502 16 18338520849389920212 2334 1 18194683893674758567 23402539 116 18270951359096198181 23402655 69 18269541772684399709 23463225 33 18409168852272546412 23552423 10 18188771767964886966 23559900 14 18342172251061327912 2748010 2 18267301109061211229 3312278 4 18409168826492232163 5104073 3 18411136969744219146 528886 8 18411695482801270043 53812653 166 18341889680176964448 54173680 148 18409731793773449555 69090 78 18342733001448252743 7364860 26 18197780101629583960 8809292 202 18334298677463192674 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 264.64 5.46 2.06 0.59 1.2 0.25 0 -0.83 0.01 -0.77 0 0 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 577.937 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 143.8 Conformer RMSD 7 2011.09.13 0.4 Diverse Conformer ID List 6 2011.09.13 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 19 1 -0.23 10 -0.15 11 0.71 12 0.08 13 -0.15 14 0.14 15 0.15 16 0.15 17 0.15 2 -0.53 21 0.45 22 0.45 3 -0.53 4 -0.57 5 0.03 6 0.08 7 0.05 8 -0.12 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 2 donor 1 3 donor 1 4 acceptor 6 1 5 6 7 8 11 rings 6 5 6 9 10 12 13 rings 14 0 0 0 0 0 0 0 1 14