56642872 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 29 30 31 32 33 16 9 8 8 8 8 7 7 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 1 1 1 2 3 3 4 4 7 7 8 9 9 10 11 11 11 12 12 13 14 14 15 16 16 17 17 18 18 19 20 20 21 21 5 6 7 12 22 9 16 10 16 8 31 19 10 13 14 13 15 19 17 18 23 15 24 25 26 27 20 28 21 29 30 22 32 22 33 2 2 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 8 -1 7 19 30 11 2 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 29 30 31 32 33 -3.0243 1.0829 3.1535 3.6051 -3.3908 -4.0352 -2.1396 -2.0384 2.24 2.4979 0.3316 -1.793 1.1626 1.6928 0.5952 4.0151 -1.0049 -1.6099 -0.8172 -0.0338 -0.6387 0.1493 0.9711 1.9024 -0.0354 4.0216 5.0325 -1.1266 -2.208 -0.644 -2.3357 0.5823 -0.4941 0.2014 -4.0302 0.2004 0.0148 0.466 -0.1781 1.5224 2.681 0.8691 0.7631 2.2089 -1.0677 1.586 1.3684 2.1007 -0.3387 -1.2506 -1.8857 2.9762 -2.2515 -2.8865 -3.0695 1.6594 1.2866 2.6043 -1.4313 0.034 -0.6215 -1.7554 3.7973 1.777 -2.3921 -3.5222 0.0049 0.0949 1.3616 -0.9983 1.3827 -0.9638 -0.6059 0.2645 0.6064 -0.7413 0.1511 0.0325 1.0853 -1.6842 -1.2258 0.3383 1.1689 -1.0824 0.6059 1.1903 -1.0609 0.0754 2.1506 -2.7447 -1.955 0.4256 0.5037 2.0461 -1.9798 1.3202 -1.5831 2.0735 -1.9294 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03604D3800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.666 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.849 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18336826368917254168 12035759 4 18127665276139811375 12156800 1 12813757103430277274 12422481 6 17832140528820718186 12553582 1 17474113575239098466 12592029 89 18409168831589150163 12633257 1 18128232653935613288 128993 33 17538578994379690994 13140716 1 18339646771103941513 14081887 123 18197485441171996240 1420 336 18122903393652096827 14251740 79 17911271371966612262 14251757 5 18120681238420139998 16752209 62 18408600340463506117 16945 1 18342452634172521992 19591789 44 18050282867584934903 20600515 1 18200886165869390624 20645476 183 17603871168823064945 20691752 17 17317342609249088153 20905425 154 18125161528616357999 23184049 29 17834953457421586870 23419403 2 15164227245554137001 465052 167 17750818699516749745 484985 159 15741531554808459736 539174 4 17841736027015558025 70251023 43 17045441509884073238 81228 2 17691404535341219147 90525 40 18260272918914745781 9925002 15 17912889904148117199 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 415.89 5.29 4.08 1.4 1.18 2 0.1 -0.41 0.21 -1.1 -0.07 0.2 -0.04 -0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 894.77 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 233 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 6 10 20 31 30 14 11 29 3 33 7 34 32 16 5 15 13 2 4 12 22 9 25 8 23 19 18 21 17 27 28 24 26 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 1.45 10 0.08 11 0.09 12 -0.01 13 -0.15 14 -0.15 15 -0.15 16 0.56 17 -0.15 18 -0.15 19 0.3 2 -0.19 20 -0.15 21 -0.15 22 0.19 23 0.15 24 0.15 25 0.15 28 0.15 29 0.15 3 -0.36 30 0.06 31 0.42 32 0.15 33 0.15 4 -0.36 5 -0.65 6 -0.65 7 -0.58 8 -0.43 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 5 3 4 9 10 16 rings 6 12 17 18 20 21 22 rings 6 9 10 11 13 14 15 rings 22 0 0 0 1 1 0 0 1 1