70241181 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 27 28 17 8 8 6 6 6 6 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 4 5 5 6 6 7 7 8 8 10 10 11 11 12 13 13 14 14 15 15 16 17 12 9 28 9 5 6 9 18 7 8 10 11 12 19 13 20 14 21 15 22 16 16 23 17 24 17 25 26 27 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 4 5 6 9 18 3 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 27 28 3.2639 -1.5081 0.5323 -0.3648 1.0174 -1.4844 1.4603 1.8309 -0.3782 -1.9686 -2.047 2.7167 3.0872 -3.0157 -3.0939 3.5302 -3.5782 -0.4995 0.8358 1.5005 -1.539 -1.6834 3.7206 -3.3926 -3.5301 4.5115 -4.3928 -1.5008 1.6461 -2.9688 -2.6089 -0.9557 -0.2905 -0.0102 0.306 -0.283 -2.2384 0.8149 0.0489 0.91 0.3211 1.6993 0.9332 0.9176 1.7584 -1.3299 0.298 -0.7434 0.7799 -0.571 0.3269 2.3421 0.9818 1.3846 2.4475 -3.8002 2.1708 0.0788 1.0045 -0.5657 -0.5134 -0.2882 0.6672 -1.6465 0.2767 -1.3032 0.9868 0.7145 -1.5991 -1.0433 1.2468 -0.4185 0.2318 -1.5929 1.5568 -2.5737 -2.3009 1.8015 -2.4813 -1.8334 2.2403 -0.3963 0.4345 0.5992 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042FCB9D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 44.2396 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.431 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18122095089444494421 11221954 11 17844234345104697992 11725454 13 17342899846603921496 12251169 10 15647059252323356309 13132413 78 17330271667674525606 13134695 92 17546988750798708575 13294875 104 18341044100111866762 13544592 271 17416671643509542816 13681431 1 17473264271447976351 13764800 53 18339091470244590185 13878862 14 17470442933871743389 14250199 8 16988847154862383704 14787075 74 17987793159306897825 14955137 171 17981326681556968299 15279308 16 17773027773234953704 15295992 7 18060150837792208090 15309172 13 18260558800812518021 15775835 57 18410576154247183229 16945 1 18262240052596054007 18186145 218 18201445744030339332 19049666 15 18130517421891679938 19765921 60 18058994121727300481 20361792 2 9295279547803594581 20510252 161 18121779701321625106 20600515 1 17397524880951211167 20671657 53 11023817358192715797 21486144 27 17989211464128137484 21524375 3 18413108329552520135 22079108 93 18131081437271148377 22445834 79 14996289123327128640 23493267 7 18269554008988145128 23557571 272 17981607383565627038 23559900 14 18271537429618001974 23598294 1 17824559671067352110 25 1 18059027072373445404 2748010 2 17702672214575311132 276578 36 18262245421431670370 305870 269 18262795159960168191 3082319 5 15770053912977799557 3797600 57 16952001480902082868 427121 178 18337691723391746771 474 4 17846771936131491392 495365 180 17974276635038344933 6049 1 17772769392302583700 6442390 28 18339381711634927171 7097593 13 15357975625141884396 7364860 26 17976823086398079631 7808743 9 18263655107250969420 81228 2 18048886478573454227 84936 182 18054225419375320121 88987 49 18335980986462518780 9981440 41 17058058229802831954 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 339.98 6.14 2.4 1.71 0.4 1.77 -0.02 -4.62 -0.14 -0.82 -0.96 0.92 -0.46 1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 722.587 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 189.3 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 12 20 13 11 10 4 16 7 18 24 19 6 14 23 5 2 8 22 3 26 21 15 9 17 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.18 10 -0.15 11 -0.15 12 0.18 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 19 0.15 2 -0.65 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.5 3 -0.57 4 0.35 5 -0.14 6 -0.14 7 -0.15 8 -0.15 9 0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 acceptor 3 2 3 9 anion 6 5 7 8 12 13 16 rings 6 6 10 11 14 15 17 rings 17 1 0 1 0 0 0 0 1 1