44219919 -OEChem-04252406483D 50 53 0 1 0 0 0 0 0999 V2000 -4.1265 -2.2164 0.8199 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3711 0.0374 -0.2246 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2162 0.8872 0.0582 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8761 0.7557 1.0944 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1296 -0.1416 0.3133 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3182 2.0816 -0.5969 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5990 3.2762 -1.2551 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8996 -0.4203 0.1598 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4298 -0.1984 0.0742 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4942 -1.3883 -0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1799 -1.5260 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2420 -2.7177 -0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7543 -2.5269 -0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7248 1.9478 0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2442 2.0537 0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8197 0.9473 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2074 -0.0912 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0227 2.0988 -0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8493 1.0419 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0017 -1.1693 0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2480 1.0834 -0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3931 -1.1357 0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0173 -0.0083 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3768 -3.2171 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1158 0.5460 0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6496 -0.8742 1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6850 0.2097 -0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7035 -0.9288 -1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4267 -1.6195 -0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9863 -1.9513 1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2625 -1.3643 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9701 -3.3626 -1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9245 -3.2370 0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 -3.4902 -0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0930 -2.1731 -1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8889 0.8625 1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4234 1.7320 1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3088 2.9277 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5461 2.4514 -0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5973 2.7630 1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5299 -2.0605 0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7627 1.9538 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4045 3.1855 -1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9483 4.0203 -1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9766 -4.0075 0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4361 -3.6516 -0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9366 -2.7979 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1778 0.5126 0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8372 1.5847 1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9521 -0.0694 1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 24 1 0 0 0 0 2 23 1 0 0 0 0 2 25 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 3 16 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 4 36 1 0 0 0 0 5 16 2 0 0 0 0 5 17 1 0 0 0 0 6 16 1 0 0 0 0 6 18 2 0 0 0 0 7 18 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 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 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 21 23 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 M END > 44219919 > 0.8 > 1 4 11 9 14 8 13 15 10 12 6 2 7 3 5 > 25 1 -0.36 14 0.37 15 0.27 16 0.72 17 0.31 18 0.41 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.28 25 0.28 3 -0.84 36 0.36 4 -0.9 41 0.15 42 0.15 43 0.4 44 0.4 5 -0.62 6 -0.62 7 -0.9 8 0.37 9 0.27 > 4.6 > 10 1 1 acceptor 1 2 acceptor 1 4 cation 1 4 donor 1 7 donor 4 3 5 6 16 cation 6 17 19 20 21 22 23 rings 6 3 4 8 9 14 15 rings 6 5 6 16 17 18 19 rings 6 8 9 10 11 12 13 rings > 25 > 2 > 0 > 0 > 0 > 0 > 1 > 3 > 02A2BE0F00000001 > 101.1682 > 50.803 > 10906281 52 17897176916540220488 11370993 144 18272937081306649785 11405975 8 18343306967987591739 11552529 35 17702379731539606519 11963148 33 18336539534455309130 12107183 9 17555750806262982337 12236239 1 16200428070089050149 12403259 226 18410289199277441560 12596602 18 15841258341932480722 12623949 98 18058745709235294190 13402501 40 18410577266849876354 13533116 47 18131913749628666384 13544592 145 18409732824628676691 13544653 18 18343303686268593361 13583140 156 17274537762812799225 14022347 108 17676490548989352393 14294032 229 16300629717804590109 14341114 176 18413393120164901001 14386348 63 18409167696915846287 1454969 45 18049438442406578084 14790565 3 16969706586100853324 14866123 147 17550111355078807161 15196674 1 18410574032522971379 15352361 1 18409450284342087503 15361156 5 18261404367940213086 15961568 22 17822575014516173908 17492 89 18120660394944436499 1813 80 17312823792383737997 19141452 34 18412829092754878391 20403669 9 18337674113931173182 20600515 1 17241327013531575765 20645477 70 18341890780020998758 21033650 10 16951130543281147500 21065198 57 18413388722060276537 21197605 99 18054227910657357266 21267235 1 18260838076929275995 21279426 13 18265045839383969229 22122407 14 16630532860068948521 221490 88 18341331098764510670 22182313 1 18261943060018840037 23402539 116 18263072357460649427 23557571 272 18187080624750771580 23559900 14 18408880716165874900 239999 70 18408885136124890642 3004659 81 17822016414720245622 335352 9 18334577928580195965 3421961 26 18343302544398077930 3633792 109 18270957931124264985 4015057 19 18201422693563503217 4073 2 18336267945717198170 5104073 3 18341613749966370115 56633871 153 18337681892770872827 59755656 215 18188205395286852463 621550 34 18341042025732625744 6823239 73 18340767049299728154 7399639 24 18340472478867836352 9709674 26 18339074900387408188 > 477.84 12.72 3.31 0.99 3.11 0.75 -0.03 5.29 2.26 -0.42 -0.71 -0.19 -0.21 1.99 > 1030.716 > 261.2 > 2 5 10 $$$$