4294121 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 34 17 8 8 8 8 7 7 6 6 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 5 6 6 6 7 8 8 8 9 9 10 12 12 13 13 14 14 15 15 15 16 16 17 18 18 20 20 22 22 23 19 17 23 11 21 34 21 7 9 11 10 10 11 12 13 14 15 17 24 16 25 18 26 27 28 29 19 21 20 19 30 22 31 23 32 33 1 1 1 2 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 8 10 11 12 17 24 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 29 30 31 32 33 34 6.0232 -5.0543 -0.5812 4.5663 5.535 0.2004 -0.3695 -2.0185 1.5675 -1.6616 -0.739 -3.2289 2.4616 2.067 -2.6509 3.8372 -4.5093 3.4426 4.3277 -5.2824 4.7243 -6.4219 -6.2354 -3.2952 2.0863 1.4205 -3.2503 -2.1168 -3.2839 3.8094 -5.0768 -7.2726 -6.8178 5.1655 -1.2347 0.3538 -2.3417 2.5022 1.5764 -0.2142 1.0053 -0.4716 -0.443 0.8714 -1.1915 -0.9718 0.6059 -1.7257 1.9481 0.3753 -0.3125 -1.9563 -0.9058 -0.2837 1.5037 0.4728 0.8376 -2.0032 1.606 -2.5646 2.1676 2.8637 1.6683 -2.9583 -0.7381 0.7214 1.4104 3.258 0.1942 -1.2086 -0.5915 0.5736 -1.2624 0.1424 0.5012 -0.0766 0.152 0.3805 -0.2302 -0.3135 -0.0899 0.4046 0.6677 -0.0796 -0.1794 0.4149 0.1729 0.9345 -0.3359 0.5712 -0.7419 -0.6552 -0.2985 0.6423 -0.2179 0.9417 1.512 0.6227 1.8936 1.189 -1.4487 0.3941 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004185E900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.4649 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.732 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17904197032724092018 10906281 52 18201171970694706059 11287383 113 17675927607678268667 12107183 9 17618786851359979706 12166972 35 17967819336086701148 12236239 1 18408323293571398543 12403259 415 17822003186073235535 12596602 18 17749110010722452057 12616971 3 18340757196090941118 12730499 353 18113341903441187298 12788726 201 17846788377419002249 13167372 99 18339925913686855777 13533116 47 18408885105611850026 13760787 5 18341607110231701463 14251764 18 18201722860696373961 14341114 176 18260272944932105555 14528608 73 18343018921336326100 14790565 3 18271530814693437945 14933364 13 18113339704359519437 15183329 4 18060706091048326541 15196674 1 18411417357857267819 17844677 252 18260552182336597093 18222031 100 15339119056506911937 19489759 90 16009032757349259469 20281389 69 18335136493050527117 20612939 158 18334018281319461934 21033648 29 17385712587390021653 21150785 3 17988354966846264021 21236236 1 18200031734140057033 21267235 1 18339367375002424954 21792934 111 18340757161689115433 221357 26 18273501156863379164 23081809 10 18202560670902239615 23402539 116 18131061641476893023 23522609 53 17916608508466092897 23559900 14 18341888640831971080 29717793 49 18060703862398098030 300161 21 18412258467056452743 3004659 81 18409446964928180802 335352 9 18411138031266214126 34797466 226 16415201221361931184 34934 24 18339919423911961642 350125 39 18411135805971637288 3545911 37 18260551125500127638 397830 11 17023765535901033729 4073 2 17749115529449940099 4340502 62 17240202131637653331 474 4 17967820500433898300 5104073 3 18335415824379842866 5283173 99 17822566093557635877 542803 24 18060421313531714031 54446538 1 18411981325939140256 59755656 215 18341897329487994638 59755656 520 17385441029308856835 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 441.76 15.91 2.06 0.87 6.47 0.28 0.07 3.38 0.97 -2.5 -0.07 0.4 0.13 -0.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 964.797 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 241.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 7 10 9 6 4 11 8 12 3 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.18 10 0.37 11 0.62 12 -0.11 13 -0.15 14 -0.15 15 0.06 16 0.09 17 0.09 18 -0.15 19 0.18 2 -0.28 20 -0.15 21 0.63 22 -0.15 23 -0.01 24 0.15 25 0.15 26 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.5 4 -0.65 5 -0.57 6 -0.11 7 -0.51 8 0.03 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 3 4 5 21 anion 5 2 17 20 22 23 rings 5 6 7 8 10 11 rings 6 9 13 14 16 18 19 rings 23 0 0 0 1 0 1 0 1 1