6451 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 39 40 41 42 43 44 45 35 35 35 35 16 8 8 8 8 8 6 6 6 6 6 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 1 1 1 2 3 4 5 5 5 5 6 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 26 26 27 27 27 28 29 24 25 28 29 6 7 8 15 11 30 44 31 45 12 13 14 15 18 16 20 17 21 19 24 26 25 27 22 32 23 33 28 34 29 35 23 36 37 30 31 38 39 40 41 42 43 30 31 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 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 39 40 41 42 43 44 45 2.7044 -2.7099 5.0846 -4.8755 -0.2143 0.0101 -1.5719 0.9447 4.8521 -4.7345 0.0188 0.0201 1.3124 -1.2537 -0.1194 1.3973 -1.3742 0.1552 -0.1336 2.4207 -2.3067 0.1397 -0.0045 2.5834 -2.5407 0.1958 -0.2318 3.6068 -3.4732 3.6883 -3.5903 0.311 -0.2353 2.3823 -2.2662 0.2515 -0.0086 -0.3616 0.5114 -0.4691 0.3442 0.4285 -0.5903 4.7269 -4.6395 -3.3026 -3.8835 -0.3288 -0.0818 2.6334 1.0157 2.8879 3.2144 -2.3929 -2.601 0.5227 1.7889 -0.2763 -0.3358 2.9791 -1.2556 -1.5145 1.8695 4.2348 -0.0122 0.0775 3.126 4.2997 -1.9664 -2.2755 -1.5205 -1.9365 -0.7228 -0.6833 -1.6999 -1.8598 1.0113 5.1348 0.754 0.9957 3.1951 5.2643 -2.3878 -1.7746 -0.6989 -1.133 -2.6323 -2.4581 -3.0261 -3.3784 2.479 -1.8762 -1.7955 1.8166 -1.8156 -1.658 -2.2474 -2.4585 0.4935 0.0312 -0.2749 0.5856 -0.0494 -0.2081 -0.1251 0.9434 -0.9483 1.9685 0.4466 -0.8574 0.6113 2.5877 1.8312 1.1269 -0.8693 1.7971 -1.8198 -0.674 0.6905 0.3181 -0.0498 2.6052 -0.148 -1.6267 1.1866 3.6666 2.3312 1.4301 2.816 2.0118 -2.2727 -1.294 -2.7135 1.2213 -0.5457 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000193300000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 108.7604 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.974 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 17988095396952272321 10165383 225 16470131400582691668 10764073 3 15336061177236673690 11421498 54 18187372003959035786 11578080 2 18265307625666332757 12160290 23 17978209578960683782 12553582 1 18412258445592756967 12788726 201 18339370647630413202 13004483 165 18339365166951138312 13140716 1 18271804596892831738 13149001 5 17754749552012015590 133893 2 17974835478644172443 13583140 156 16448719584537562416 14068700 675 18339652234819586308 14713325 29 17913787020047746574 14787075 74 18265612281155805744 14955137 171 18126875843485789539 17980427 23 17346877879915671241 1813 80 18261948652028945970 20567600 347 16973911698148183287 20587220 17 11820946659182285085 20600515 1 17202228311397183905 20691752 17 18116141350112762722 21033648 29 16559032675398371963 21330990 113 17702396064936249226 22907989 373 18196087746896295172 23366157 5 17981318212075807675 23419403 2 18270377465165692969 23559900 14 17630605841714375375 23598288 3 18049422769844438306 3380486 145 18123716890622834129 345986 75 18189045409080045315 35225 105 17906432351829338555 352729 6 17762043355340971703 4409770 3 18122332493946182911 469060 322 17822591416737547304 57527358 35 13901603226800670875 59444896 2 17832473856769645077 6086070 43 18340759404542693111 7097593 13 18200027490363975027 9981440 41 16835953311753548154 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 636.24 7.14 5.59 2.62 0.99 4.19 0.15 -7.7 0.28 -1.1 0.44 0.57 0.5 -2.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1346.517 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 370.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 3 2 4 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.11 10 -0.53 11 0.71 12 -0.14 13 -0.14 14 -0.14 15 -0.01 16 -0.14 17 -0.14 18 -0.15 19 -0.15 2 -0.11 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.11 25 0.11 26 0.14 27 0.14 28 0.11 29 0.11 3 -0.11 30 0.08 31 0.08 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.11 44 0.45 45 0.45 5 1.49 6 -0.46 7 -0.65 8 -0.65 9 -0.53 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 hydrophobe 1 10 donor 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 7 acceptor 1 8 acceptor 1 9 donor 5 5 6 11 12 15 rings 6 12 15 18 19 22 23 rings 6 13 16 20 24 28 30 rings 6 14 17 21 25 29 31 rings 31 0 0 0 0 0 0 0 1 44