60188793 -OEChem-05052412523D 55 58 0 1 0 0 0 0 0999 V2000 -0.6371 -0.5818 3.4632 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1715 -0.2940 1.6545 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4468 -2.5438 1.0692 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3155 -0.2148 0.3055 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0527 2.1972 -2.1484 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6941 -0.0353 -0.0342 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1686 -0.5516 1.1239 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5584 -0.0456 -0.9184 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4574 1.2935 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1782 0.2497 2.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6572 -0.1235 0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8325 1.3721 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8327 1.1984 -1.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7448 2.4324 0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4885 0.2040 -0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4952 2.5897 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5925 0.2021 -0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4074 3.6501 0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8695 -0.3592 -0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7826 3.7286 0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1599 -0.6181 0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7577 -0.1038 -1.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1473 -1.6450 -0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8778 0.4022 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8923 -1.7442 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4902 -1.2298 -2.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0574 -2.0502 -1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4336 -2.1697 -0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1641 -0.1226 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4418 -1.4085 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1839 -3.6782 0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3444 -0.8584 -0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0709 -1.6342 1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6349 -0.9276 -1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8163 1.1372 2.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8364 0.5495 2.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3240 2.4235 0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0534 -0.2052 -1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5362 1.2934 -0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6115 -0.0505 4.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5668 2.6700 -0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8532 4.5370 0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2985 4.6767 0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0364 -0.3889 1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3211 0.5246 -2.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3701 -2.2493 -1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6739 1.4047 0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6180 -1.4672 -3.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6134 -2.9084 -1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6499 -3.1711 -1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9491 0.4699 0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4432 -1.8171 -0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5536 -4.2002 1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0614 -3.3803 0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5442 -4.3830 0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 40 1 0 0 0 0 2 11 2 0 0 0 0 3 25 1 0 0 0 0 3 31 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 13 3 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 33 1 0 0 0 0 8 13 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 14 2 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 15 19 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 43 1 0 0 0 0 21 25 1 0 0 0 0 21 44 1 0 0 0 0 22 26 2 0 0 0 0 22 45 1 0 0 0 0 23 28 1 0 0 0 0 23 46 1 0 0 0 0 24 29 2 0 0 0 0 24 47 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > 60188793 > 1 > 1 20 10 16 27 34 14 15 18 25 21 31 36 39 12 30 13 40 23 11 35 7 19 37 29 28 3 32 9 4 38 24 41 33 26 2 17 6 8 22 5 > 43 1 -0.68 10 0.28 11 0.57 13 0.38 14 -0.15 15 0.2 16 -0.15 18 -0.15 19 -0.14 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.28 37 0.15 4 -0.51 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.56 50 0.15 51 0.15 52 0.15 6 0.11 7 0.22 8 0.41 9 -0.11 > 7.8 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 acceptor 4 4 6 7 8 rings 6 17 21 22 25 26 27 rings 6 19 23 24 28 29 30 rings 6 9 12 14 16 18 20 rings > 31 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396687900000001 > 110.7552 > 45.674 > 10411042 1 18339922598631070328 10670039 82 15864064326195366367 10721379 63 18200319960583973124 12107183 9 18200603475759599625 12166972 35 17847067683173367089 13533116 47 18341613767167363469 1361 2 18341896303164864342 1361 4 18126282193623569095 13617811 41 16298381379412089693 13782708 43 18334857229960959503 14068700 675 18201722816633858529 14150023 79 18196931296070355960 14347332 77 18411699846947043669 15183329 4 18201445791897147071 15324884 4 17461745053380298936 15419008 42 17557991641563601621 17349148 13 17346054323577509191 17844677 252 18342744035551818309 1813 80 18131356263501340884 18222031 100 18130235878274445134 19311894 1 18195808458016694681 1979834 28 16988848250511392782 20567600 234 10159695790015221271 20775438 99 17460317882771016494 20832881 197 18334579001530891520 21344244 181 17894633669031176795 21344244 78 17561078103577540920 21641784 216 15647041643495169791 21781051 124 15864077572095917161 23522609 53 18119280335509742773 23559900 14 18131062775712132419 23569914 152 17398346921303218375 23569943 247 18187923912058396307 244849 19 17970360414615987105 3004659 81 17703517669843751452 3886686 26 15691846565716943382 404807 14 17697338225855589671 4073 2 18120373417655111995 463206 1 18335419045906475258 57527295 17 18187932712044575088 58260988 647 18408889512074313651 6004065 56 18410851084358620330 6695519 79 17049939598630170499 70251023 43 18408602535507805392 7970288 3 18270117895076249094 9658208 31 17313668269132870811 > 610.4 16.43 3.52 1.94 22.05 1.46 -0.75 -15.26 2.36 -6.36 -0.26 -0.67 -0.27 -0.56 > 1333.776 > 328.3 > 2 5 10 $$$$