10871462 -OEChem-03252312293D 39 43 0 1 0 0 0 0 0999 V2000 -3.9462 0.9068 0.4639 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0364 -0.9011 -0.6527 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0580 -1.4937 0.2915 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1440 3.3754 0.2334 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3070 1.9211 0.1362 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4905 0.4879 0.0337 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9042 -1.3161 0.4402 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2248 -0.5149 0.4819 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9205 -0.2106 0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5821 1.0081 0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5362 -0.2597 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0782 -2.1051 -0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1651 0.9474 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9038 2.2124 0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 2.1801 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2669 -1.8278 -1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6341 0.9021 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2531 -0.4323 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4274 -1.5549 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6410 -0.5754 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9935 -2.8312 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2009 -1.8529 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3790 -2.9789 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3895 3.9303 -1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8266 0.9830 -1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7762 -1.9361 1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7955 -0.7353 1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3672 -2.8083 -1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4423 3.1543 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7144 -2.2321 -2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3622 -3.7148 0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2788 -1.9810 0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8184 -3.9721 0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5416 4.3254 -1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8156 3.1884 -1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1001 4.7539 -0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3269 1.9477 -1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9356 1.1250 -1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5153 0.2915 -1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 3 11 1 0 0 0 0 3 19 1 0 0 0 0 4 15 1 0 0 0 0 4 24 1 0 0 0 0 5 17 2 0 0 0 0 6 20 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 12 16 2 0 0 0 0 12 28 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 31 1 0 0 0 0 22 23 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > 10871462 > 0.6 > 1 3 2 4 > 31 1 -0.36 10 0.08 11 0.08 12 -0.29 13 0.09 14 -0.15 15 0.08 16 -0.07 17 0.4 18 0.09 19 0.08 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.28 28 0.15 29 0.15 3 -0.17 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.36 5 -0.57 6 -0.36 7 0.28 8 0.56 9 -0.14 > 2.4 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 1 7 8 9 10 rings 5 2 7 8 12 16 rings 6 18 19 20 21 22 23 rings 6 3 11 13 17 18 19 rings 6 9 10 11 13 14 15 rings > 25 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 00A5E2A600000001 > 103.6347 > 56.558 > 10090160 65 18113902680272869370 10616163 171 18269276755326242422 10622 236 17772444997898085687 10693767 8 18130224973142069382 10967382 1 18410295843375375978 1100329 8 18050286170187289080 11045515 52 18261106353387441053 11135609 187 18119247508868873324 11578080 2 17459743718779006252 12403259 226 18268423547725735840 12553582 1 18410575106338655035 13004483 165 18266167349543727443 13140716 1 18267029349427079651 13224815 77 18342166739885395554 13544653 18 18407764737422197115 13583140 156 14189010008149782666 13690498 29 18051431569299098910 138480 1 14375629743049046833 13911987 19 18116166643512870412 14178342 30 17903620905488649442 14223421 5 18267863878958289530 14576447 43 18270955859937301999 14767858 380 18264498445759370140 14787075 74 18334015016622337378 14790565 3 18193567881105313652 15196674 1 18411139086909978642 15537594 2 18342188781731515363 15927050 60 17476083900508518524 16087824 20 18122061997603206837 16728300 4 15153905953520180690 17349148 13 18040998406462803498 17492 89 18266179422470807234 1813 80 17822297859579463637 19141452 34 18200313204663044513 19591789 44 17255980381257371858 200 152 18343860039627105619 21033648 29 12974176263205092316 21267235 1 18341057380230081491 21421861 104 17971755476018427658 21634736 98 18126279976797315423 21641784 216 18041858228840253388 221490 88 18120375616815771187 23402539 116 18412539907858145358 23559900 14 18124308303741536450 2871803 45 18409445882084972562 335352 9 17978511936078703221 34934 24 18337952294831101985 350125 39 18337956671940944138 352729 6 17185592421253971081 46194498 28 17677041473376827599 463206 1 18410576231504334123 5104073 3 18339644434246087810 7164475 11 18264488391262100142 9709674 26 18337962173103662058 9981440 41 17329421161150428569 > 479.27 8.99 3.84 0.89 0.31 2.19 0.24 -4.58 1.76 -1.1 0.64 0.27 0.04 -1.28 > 1099.47 > 247.4 > 2 5 10 $$$$