54679630 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 7 8 8 9 9 10 11 12 12 6 13 7 18 10 19 13 6 7 8 9 12 11 14 10 15 11 16 13 17 1 1 1 1 1 1 2 2 1 1 1 2 2 1 2 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 -0.9305 -1.5003 3.8123 -3.2013 0.0115 0.1803 -1.3607 1.1684 1.4401 2.5746 2.439 -2.4 -2.2333 1.1003 1.5329 3.3168 -3.4191 -2.4508 4.4809 -1.5034 2.6433 -0.9958 -1.7803 0.7551 -0.6324 1.2737 1.5449 -1.2345 -0.4314 0.9553 0.4336 -1.0283 2.6301 -2.3168 1.5965 0.8069 2.8505 -0.2895 -0.0186 -0.0153 0.002 0.026 -0.0052 -0.0164 -0.0088 0.0202 -0.0165 0.0005 0.0209 0.0039 0.0073 0.0362 -0.0265 0.0377 0.0081 -0.0136 0.016 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342584E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 39.098 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 10967382 1 18050568744158669316 11206711 2 18408887317160999764 11769659 78 18409725183802826746 12032990 46 18337113483291792171 13380535 76 18124872365843405117 14325111 11 18410855473277022144 161256 15 18268991054101420232 16945 1 18338517430500968036 193761 8 18050568435127044647 19973954 147 18410856559803527780 20201158 50 18413105035149080175 20871998 184 18201719539626539575 21501502 16 18410299120340678452 21501925 9 18337941389919829890 2334 1 18266459986966289013 23402539 116 18272077302026605799 23463225 33 18337956791239880575 23552423 10 18260550060342905020 23559900 14 17982731875678303502 241688 4 18409449215048081905 2748010 2 18339073908123375173 5084963 1 18272652354838904602 528886 8 18194677060355715840 7364860 26 18198062680412837704 8809292 202 18333455352028968203 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 244.06 4.68 2.14 0.59 1.32 0.71 0 -1.68 0.03 -0.94 0 0.01 0.01 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 535.299 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 131.6 Conformer RMSD 7 2011.09.13 0.4 Diverse Conformer ID List 6 2011.09.13 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.23 10 0.08 11 -0.15 12 -0.14 13 0.71 14 0.15 15 0.15 16 0.15 17 0.15 18 0.45 19 0.45 2 -0.53 3 -0.53 4 -0.57 5 0.03 6 0.08 7 0.05 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 donor 1 3 donor 1 4 acceptor 6 1 5 6 7 12 13 rings 6 5 6 8 9 10 11 rings 13 0 0 0 0 0 0 0 1 14