5354284 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 6 7 8 9 9 10 10 11 11 13 13 13 7 14 8 21 12 22 14 6 7 8 10 13 9 11 12 15 14 16 12 17 18 19 20 1 1 1 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 2 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 -1.1532 1.2975 3.6171 -3.4389 -0.0143 -1.3255 0.0297 1.2061 1.2327 -2.4339 2.4202 2.4334 -1.467 -2.4039 1.2247 -3.4218 3.3661 -1.0118 -1.0125 -2.5176 2.2316 3.4375 -1.6286 2.5822 -1.5394 -1.6883 0.5325 1.1953 -0.8624 1.2213 -1.5706 0.4413 0.5252 -0.8685 2.691 -1.0311 -2.6571 0.8924 1.0626 3.1278 3.1276 3.0045 2.852 -2.4954 -0.0004 0.0011 0.0005 0.0017 -0.0004 -0.0004 -0.0007 0 -0.0004 -0.0004 0.0002 -0.0001 -0.0003 -0.0003 -0.0005 -0.0003 0.0007 -0.8951 0.8951 -0.0006 0.0013 0.0004 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051B32C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 45.4693 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 18122625225742025829 11206711 2 18408606933116499327 11471102 20 18337949090827931007 12032990 46 18410860957744836142 12382932 28 18124309415873997272 12423570 1 8168105500157693129 13140716 1 18411423912335778745 13380535 76 17980475668431041757 161256 15 18339360884821355596 16945 1 18410575037450093671 17990270 104 18410009965925305010 193761 8 18410856563940525317 19973954 147 18410855464433828013 20588541 1 17910111313599119404 20645477 70 18266452295170998767 20871998 184 18201717306169777079 21501502 16 18410581686043864500 2334 1 18266459982771561485 23402539 116 18126551328762962813 23463225 33 18338801216386348799 23552423 10 18334015029179938229 23559900 14 17982449288262930030 241688 4 18408885126812289065 2748010 2 18338512057755428165 5084963 1 18273215300333795824 528886 8 17978504239571356664 54173680 148 18194402191112513882 5493415 88 18411414003587607834 7364860 26 18270119161927447072 8809292 202 18333455326391026707 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 264.64 4.51 2.63 0.59 0.76 1.21 0 -2.04 0 -0.72 0 0 0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 579.112 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 143.7 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 19 1 -0.23 10 -0.14 11 -0.15 12 0.08 13 0.14 14 0.71 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 -0.17 7 0.08 8 0.08 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 10 14 rings 6 5 7 8 9 11 12 rings 14 0 0 0 0 0 0 0 1 33