70910326 -OEChem-05102422383D 39 40 0 0 0 0 0 0 0999 V2000 -5.0683 0.6212 0.1404 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3647 3.1318 -0.7469 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2340 1.6772 -0.4845 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0036 0.7939 1.2552 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1486 -0.7428 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2149 -1.2243 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5490 -0.8561 -0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7182 1.0773 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2345 -0.3913 -0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4033 0.6135 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2086 -1.6349 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7782 0.1851 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5097 -2.5225 0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6397 0.0337 -1.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5234 -1.1711 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8438 -2.1542 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8241 -2.9873 0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9730 2.5323 0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 0.8587 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0892 -0.3597 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9336 2.5193 0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0352 0.6147 -0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 1.3283 0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0574 -2.6937 -0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2453 -3.1965 0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4195 -0.5676 -1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2430 0.7193 -1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2948 -1.9205 -0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8642 -2.5273 -0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0554 -3.9954 0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7652 2.6810 1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0791 3.0482 0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5296 4.0727 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0417 -0.8206 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0789 -1.1012 0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0501 0.1618 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6539 3.1171 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4771 1.9121 1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2340 3.1944 0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 20 1 0 0 0 0 2 18 1 0 0 0 0 2 33 1 0 0 0 0 3 19 1 0 0 0 0 3 21 1 0 0 0 0 4 19 2 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 13 2 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 15 2 0 0 0 0 11 24 1 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 13 25 1 0 0 0 0 14 19 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 17 2 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 70910326 > 0.8 > 1 49 50 33 41 44 47 3 37 48 46 32 8 35 7 53 31 11 13 36 20 22 29 54 16 28 40 45 10 42 4 38 43 24 19 17 39 27 51 23 30 26 52 34 15 18 12 5 25 9 21 6 14 2 > 27 1 -0.36 10 -0.15 11 -0.15 12 0.08 13 -0.15 14 0.2 15 -0.15 16 -0.15 17 -0.15 18 0.42 19 0.66 2 -0.68 20 0.28 21 0.28 22 0.15 23 0.15 24 0.15 25 0.15 28 0.15 29 0.15 3 -0.43 30 0.15 33 0.4 4 -0.57 7 -0.14 8 -0.14 9 -0.15 > 6 > 6 1 1 acceptor 1 2 acceptor 1 2 donor 1 4 acceptor 6 5 8 10 11 12 15 rings 6 6 7 9 13 16 17 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 043A017600000001 > 68.2989 > 30.447 > 10498660 4 18340772550646652736 10670039 82 18261692397675542564 12173636 292 18410855421948678015 12596602 18 17168143507034447016 12633257 1 15864356891267920124 12769317 202 18272643550615409976 12788726 201 17029679946507678858 13140716 1 17902520615854425587 13402501 40 18200311155842968368 13955234 65 18263085418341081546 13965767 371 17967807203225855492 14178342 30 18040726882614406058 14251764 75 18127703629655147249 14739800 52 18340474643504395656 14787075 74 18272649090600598905 14790565 3 17621889691135239129 14848178 96 18340485565400942168 15196674 1 18338801096412062165 15961568 22 18408888455644552484 17492 89 18194122907049847683 18681886 176 18198900302094200122 21267235 1 18266189335518823487 21307412 95 8502114940633031304 21315764 268 18408317783450488068 21652331 79 18411702071592279837 21709351 56 18196086638578844670 22950370 63 9439414544711672826 23559900 14 17983573001071303490 245318 6 17316778864938221516 2838139 119 18201994465495775708 34797466 226 17703800222957519277 34934 24 18342174492359562519 3545911 37 18409173203079958502 4340502 62 17385447618168178699 46194498 28 17917161498231819982 465052 167 8502657021413934480 474 4 18040446494242952070 5104073 3 18189905223194022699 67856867 119 18335978654016170002 7808743 9 18267019651871167800 84936 182 18341332189390999898 9709674 26 18194972838075247143 9981440 41 18334296513190202594 > 408.69 12.29 3.2 0.81 1.81 0.54 0 8.41 0.2 1.42 0.25 0.46 0.11 0.32 > 870.206 > 229.2 > 2 5 10 $$$$