6451 -OEChem-04182421053D 45 48 0 0 0 0 0 0 0999 V2000 2.7044 -3.3026 2.4790 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.7099 -3.8835 -1.8762 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.0846 -0.3288 -1.7955 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.8755 -0.0818 1.8166 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 2.6334 -1.8156 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0101 1.0157 -1.6580 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5719 2.8879 -2.2474 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9447 3.2144 -2.4585 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8521 -2.3929 0.4935 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7345 -2.6010 0.0312 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0188 0.5227 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0201 1.7889 0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3124 -0.2763 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2537 -0.3358 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1194 2.9791 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3973 -1.2556 0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3742 -1.5145 -0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1552 1.8695 1.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1336 4.2348 0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4207 -0.0122 -0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3067 0.0775 0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1397 3.1260 2.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0045 4.2997 1.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5834 -1.9664 1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5407 -2.2755 -0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1958 -1.5205 1.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2318 -1.9365 -1.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6068 -0.7228 -0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4732 -0.6833 0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6883 -1.6999 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5903 -1.8598 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 1.0113 2.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2353 5.1348 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3823 0.7540 -1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 0.9957 1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2515 3.1951 3.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0086 5.2643 2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3616 -2.3878 1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5114 -1.7746 2.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4691 -0.6989 2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3442 -1.1330 -2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4285 -2.6323 -1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5903 -2.4581 -2.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7269 -3.0261 1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6395 -3.3784 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 2 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 9 30 1 0 0 0 0 9 44 1 0 0 0 0 10 31 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 18 2 0 0 0 0 13 16 1 0 0 0 0 13 20 2 0 0 0 0 14 17 1 0 0 0 0 14 21 2 0 0 0 0 15 19 2 0 0 0 0 16 24 2 0 0 0 0 16 26 1 0 0 0 0 17 25 2 0 0 0 0 17 27 1 0 0 0 0 18 22 1 0 0 0 0 18 32 1 0 0 0 0 19 23 1 0 0 0 0 19 33 1 0 0 0 0 20 28 1 0 0 0 0 20 34 1 0 0 0 0 21 29 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 M END > 6451 > 0.8 > 3 2 4 1 > 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 > 2.4 > 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 > 1 > 44 > 0000193300000003 > 108.7604 > 60.974 > 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 > 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 > 1346.517 > 370.1 > 2 5 10 $$$$