64791 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 2 2 2 2 5 6 7 7 8 8 10 10 11 11 12 12 13 6 3 4 6 7 9 9 8 10 9 11 12 14 13 15 13 16 17 1 2 2 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 -3.4863 -1.0826 -1.3255 -1.3232 -0.9348 -1.6884 0.556 0.6019 -0.7294 1.6907 1.8179 2.9201 2.9836 1.6403 1.8789 3.8416 3.9536 -0.6521 1.2415 1.8815 1.884 -2.602 -0.3472 0.6377 -0.7592 -1.4017 1.4217 -1.4193 0.7609 -0.6457 2.5041 -2.5021 1.3372 -1.1361 -0.0032 0.0007 -1.2737 1.2743 0.0002 0.0025 -0.0001 0.0006 0.0014 -0.0012 0.0005 -0.0016 -0.0005 -0.0019 0.0011 -0.0025 -0.0006 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000FD1700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 22.837 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.456 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18338797934851980070 11132069 177 18342169024607413483 11206711 2 18336266743089061726 12382932 28 18197216068864051146 12423570 1 15306988380643586845 12524768 44 18339367473269714606 14614273 12 18335131029488142972 14617773 55 17988649562468165329 15775835 57 18189060802189754516 16945 1 18338517542328327808 17844478 74 18186524319259014639 193761 8 17906453225581516615 20510252 161 18272932704497553016 20588541 1 18339080517977862303 21040471 1 18338797806435438880 21501502 16 18339085891108433240 2334 1 17834396000821215794 23402539 116 18271232889485477503 23552423 10 18116995700780997830 23559900 14 18199761246322588686 2748010 2 18194118517122986870 353137 74 18336256899082054139 5084963 1 18335702710972783840 5255222 1 18339071700510249904 528886 8 18267017443646099810 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 254.74 4.42 2.25 0.8 0.41 0.19 0 0.52 -0.01 0.5 0 0.25 -0.36 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 526.124 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 149.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 0.09 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.15 15 0.15 16 0.15 17 0.15 2 1.45 3 -0.65 4 -0.65 5 -0.57 6 -0.46 7 -0.01 8 0.09 9 0.72 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 2 6 7 8 9 rings 6 7 8 10 11 12 13 rings 13 0 0 0 0 0 0 0 1 1