70564501 -OEChem-04262412053D 56 59 0 1 0 0 0 0 0999 V2000 1.1582 0.2139 1.2419 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2878 0.2447 1.8181 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7996 2.7458 0.3047 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5095 0.3110 -0.5380 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0375 -0.1651 1.4423 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0225 0.3354 -0.3084 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1916 -0.9130 0.0604 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1986 -0.9262 -0.5913 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0131 0.3367 -0.1263 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3498 -0.0154 0.4209 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1411 -2.0787 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2574 1.5567 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5546 -1.5243 0.0972 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1777 1.6377 -0.3438 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4780 0.3358 -0.7299 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9437 -2.2282 -0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2611 0.4904 -1.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3447 -2.2450 -0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1117 -1.0264 -0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5236 0.8142 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2534 -2.3283 1.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 0.5394 -2.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3343 1.4681 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2520 -1.1784 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4371 2.2932 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 1.3237 0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0033 -0.0179 0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0160 -0.9187 1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0776 -0.8986 -1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0858 -2.3861 -1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8888 -2.9532 0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1994 1.5419 1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7749 2.4893 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1466 -1.6471 -0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1382 1.8738 -1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3908 -3.0916 -0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0048 -2.3554 0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8319 -0.3410 -2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3308 0.5517 -2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8165 1.4074 -2.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2925 -2.2763 -1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8476 -3.1704 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6590 -2.3757 2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4209 -3.3578 0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2278 -1.8926 1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8353 -0.1836 -2.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4779 0.4390 -2.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1073 1.5375 -2.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6965 -0.4011 2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0349 2.4877 -0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2888 3.5430 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6569 -2.1593 0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9510 2.7979 -0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9163 2.5158 1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4533 2.6891 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0335 2.1830 0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 49 1 0 0 0 0 3 14 1 0 0 0 0 3 51 1 0 0 0 0 4 20 2 0 0 0 0 5 27 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 29 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 21 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 24 2 0 0 0 0 20 25 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 26 2 0 0 0 0 23 50 1 0 0 0 0 24 27 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 M END > 70564501 > 0.6 > 1 2 > 22 1 -0.34 10 0.34 14 0.28 15 0.28 18 0.14 19 -0.28 2 -0.68 20 0.45 23 -0.29 24 -0.14 25 0.06 26 -0.14 27 0.54 3 -0.68 4 -0.57 49 0.4 5 -0.57 50 0.15 51 0.4 52 0.15 56 0.15 9 0.34 > 2.4 > 10 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 5 6 7 10 11 13 rings 6 15 19 23 24 26 27 rings 6 6 7 8 9 12 14 rings 6 8 9 15 16 18 19 rings > 27 > 6 > 2 > 0 > 0 > 0 > 1 > 6 > 0434BA9500000001 > 96.5668 > 50.846 > 10366900 7 11959720573466080319 10863032 1 18410866442818603639 10906281 52 18336281084586333696 11132069 177 18409173203127281775 11370993 70 18412826867434421839 11405975 8 18113904853067196929 12236239 1 17967534597424909860 12403259 415 18201720712801457688 12403814 3 17821446863676377605 12422481 6 18336541617181112026 12507557 5 18413107286059836643 12553582 1 18268732587290881565 12633257 1 17240204339166251918 12788726 201 17988938772818912496 13140716 1 18339922748132311312 13224815 77 18410583906547244374 13583140 156 17917706928960385979 13675066 3 18333455339148996510 14178342 30 18410580577936845512 14223421 5 18270400460947512454 14790565 3 18122632923046938492 15196674 1 18410857680695033550 15238133 3 18336838480767649301 15375358 24 18343303651987865983 15788980 27 17095522906918099269 1601671 61 18341896294484843224 16945 1 18341626905255816941 17349148 13 17968100841328109722 1813 80 17313104134016395246 200 152 17988637519696469335 20511986 3 17987782030413468523 20715895 44 18189894202261020133 21267235 1 18411429400945546431 21421861 104 18042962069752845914 21452121 103 18271804571582106438 21859007 373 17389089058734553197 22182313 1 18129400274711787023 23402539 116 18271515468585027876 23559900 14 18271257027871542358 26918003 58 18407755932733926552 296302 2 16128375982373210606 3286 77 18189899888617741615 335352 9 18339081488571698549 34797466 226 15267340768556061064 34934 24 18341889658623240391 350125 39 18268153231021176019 3633792 109 18269547244572987309 3680242 22 18263081015993529338 3886686 26 16965172226487006426 392239 28 17703225234458817338 4340502 62 18272933816820027887 460360 51 18266479649389828401 5104073 3 18335704974257006312 59755656 215 18340210679130832806 9709674 26 18270125599819770935 > 524.9 10.77 2.46 1.32 1.49 0.23 0.29 -0.47 -3.21 -1.02 -0.13 0.36 -0.05 0.5 > 1142.288 > 287.8 > 2 5 10 $$$$