11148955 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 35 36 37 38 8 7 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 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 9 3 4 5 8 9 18 6 19 20 7 21 22 7 23 24 25 26 10 27 28 11 12 29 30 13 14 31 32 33 15 34 16 35 17 36 17 37 38 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 3 2 8 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 29 30 31 32 33 34 35 36 37 38 0.0786 -1.9512 -0.9204 -3.1266 -1.4927 -3.8636 -2.7904 -1.4899 0.2263 -0.4358 1.5668 -1.0214 1.9434 2.3856 3.1999 3.6421 4.0492 -0.6102 -2.8544 -3.7726 -0.8317 -0.9816 -4.3732 -4.6178 -3.0209 -2.7331 -1.8878 -2.317 -0.0414 0.4052 -1.4034 -0.2544 -1.8427 1.3286 2.0798 3.52 4.3033 5.028 0.2468 -0.517 0.4662 -0.3712 -1.8893 -1.6867 -2.6835 1.8794 0.1868 2.9654 -0.167 4.3571 0.3397 -0.9897 0.0076 -1.3217 -0.823 0.354 -0.2603 0.4628 -2.2528 -2.0052 -2.0071 -1.5939 -3.0704 -3.5355 1.9894 2.0708 2.8824 2.85 4.4923 5.1172 4.5326 1.01 -1.3903 0.4009 -1.9695 -1.0805 2.0352 0.1465 -0.1514 -0.7116 -0.0677 -0.5075 -0.0809 0.0497 0.8154 -0.19 0.2748 -0.0087 -0.9502 1.018 -1.4569 0.5114 -0.7262 -1.1943 -1.7691 -0.4208 0.7255 -1.0323 -1.4219 0.2829 0.9187 -0.7658 1.0674 -0.6435 -1.2086 0.5021 1.0082 -0.1872 -0.7109 -1.5378 1.9798 -2.4175 1.0797 -1.12 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AA1E9B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 35.3667 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 17244099921912388900 11833330 49 18408877425857052680 12173636 292 18122336874607531828 12202030 40 17273714082453615150 12500047 106 17980475664431414970 12553582 1 18410014364051314179 12714826 92 18060421287577456454 12788726 201 18335708195477066368 13583140 156 17628887116404271346 13955234 65 17620478343316382691 14004458 79 18340216197493810685 14178342 30 18119230789146258914 14817 1 11182753967206012473 15502722 9 17618505819160571269 15842332 3 17896607180959970938 15852999 172 17554603994350188110 15906896 17 18044674000329378497 16752209 62 18264190440648345687 16945 1 18339641131400320970 1813 80 18200047247150096591 18186145 218 15574708114519278542 200 152 18040716982872771366 20361792 2 18271240637785866463 20600515 1 18058465342312088143 20645477 70 17690832781042918911 20671657 53 18341335612179091759 20711985 344 18340765940575465497 20871999 31 18335134311027669639 21285901 2 18059861602184075413 21524375 3 17610911079730585744 22112679 90 18268172953110416809 23382010 3 16589145116063879003 23402539 116 18411412882479863494 23419403 2 17273386487690994288 23557571 272 18342164571122167944 23559900 14 18270389509002538154 23598288 3 18043819684195026249 2748010 2 18197759180590144937 298252 57 17758682148284694648 3082319 5 18040716978409116022 3091708 16 9279360822772953921 314173 41 18267027343683308871 6442390 28 17624148109192502825 6992083 37 17608925383484512472 7164475 11 18336263431964792238 7364860 26 17835519701947311605 7615 1 17895753981379939792 81228 2 18343024359034065353 84936 31 17413587594765907001 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 339 6.3 3.59 1.18 2.56 4.82 0.2 -4.9 -1.76 -3.44 -0.05 0.72 -0.07 -0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 701.081 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 196.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 13 20 11 19 12 16 21 18 14 2 5 15 17 4 8 9 7 10 6 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.57 11 0.09 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 2 -0.81 3 0.33 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 0.27 5 0.27 9 0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 12 hydrophobe 1 2 cation 5 2 4 5 6 7 rings 6 11 13 14 15 16 17 rings 17 1 0 1 0 0 0 0 1 2