63257038 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 9 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 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 10 11 11 12 12 13 13 14 14 15 16 16 17 18 19 19 19 15 10 19 9 6 9 20 8 28 29 8 11 9 10 12 13 14 15 21 16 22 17 23 18 24 17 18 25 26 27 30 31 32 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 2 1 1 1 2 1 1 1 1 2 1 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 20 21 22 23 24 25 26 27 28 29 30 31 32 4.1978 -2.793 -0.3702 0.5001 2.3369 1.8971 -1.8801 2.7947 -0.5299 -2.9668 2.371 -2.0787 4.1664 -4.2522 3.7425 -3.3641 4.6403 -4.4509 -3.961 0.2325 1.7481 -1.2695 4.8772 -5.1436 -3.5206 5.7081 -5.4516 3.0109 1.357 -3.6378 -4.4338 -4.6604 2.4001 1.8768 1.4937 -0.6014 -2.704 -0.3681 -0.2428 -1.3969 0.3014 0.5612 0.9145 -1.5876 -1.1432 0.0204 1.1682 -2.1285 0.1393 -1.3245 2.6215 -1.5403 1.7675 -2.2424 -1.9357 0.5819 -3.1734 0.3375 -1.7464 -3.431 -2.9417 3.6451 2.2393 2.6817 -0.4651 0.4431 -0.5531 0.0469 0.6299 0.0648 -0.2116 0.35 -0.2488 0.1322 -0.2108 -0.524 0.3595 0.1635 -0.2011 -0.4927 0.084 -0.149 0.7822 0.3187 -0.4347 -0.8345 0.5797 0.4206 -0.7444 0.0913 -0.127 0.8329 0.605 0.9988 1.6934 -0.0586 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03C539CE00000008 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.8079 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.532 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18413388747941298415 11405975 8 18338797814703653002 12107183 9 17906733596508968291 12173636 292 18272362071053087951 12236239 1 18335420192809565759 12251169 10 18412261709814829063 12633257 1 18191861232646724514 12670546 56 18343297085083149013 13167823 11 18411136935194894018 13675066 3 17677060036025279749 13760787 19 18412266112219493962 14289901 80 18411135844199114355 14445660 50 18411703153586493313 15196674 1 18410292514474982548 15239154 128 18412827984104793872 15442244 35 18338516322415197514 15536298 74 18411418423362299358 17492 89 18411138004689879667 17834072 33 18409728490785142030 1813 80 17168434769919566695 18186145 218 17240761778845515530 19050596 39 18409445886495789562 19422 9 18410292501590093634 200 152 18339071696632066247 20281475 54 18410285891804412082 20510252 161 18131075918095644049 20645477 70 18410571782129205870 21065198 48 18410011022323683954 21267235 1 18410018740522807406 21501502 16 18410571769043375922 21673915 165 18409165541095536166 21709351 56 18408317779313191942 23402655 69 18410013217584793692 23503953 91 18338791200433054568 23557571 272 18131360704054543308 23559900 14 17772760381245231230 23598288 3 18131908269677612949 245318 6 16883583442605025836 4214541 1 18411981330060047041 474 4 17895197778667452196 5104073 3 18409164390117959864 573450 72 18411693266635133643 58051976 100 18337954484979651343 7097593 13 18047183060178886618 77779 3 18411982459689147958 9709674 26 18409453570097979666 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 362.04 10.43 2.6 0.73 2.14 0.37 0.02 0.99 0.62 -0.92 0.23 -0.07 0.02 -1.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 780.899 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 199.5 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 8 23 12 24 10 7 29 22 27 21 9 25 6 18 19 3 28 13 16 31 1 32 30 5 14 26 11 15 17 20 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.19 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.19 16 -0.15 17 -0.15 18 -0.15 19 0.28 2 -0.36 20 0.37 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.4 29 0.4 3 -0.57 4 -0.55 5 -0.9 6 0.12 7 0.09 8 0.1 9 0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 6 6 8 11 13 15 17 rings 6 7 10 12 14 16 18 rings 19 0 0 0 0 0 0 0 1 2