56840772 -OEChem-04242418523D 41 44 0 1 0 0 0 0 0999 V2000 -4.4194 -2.5692 0.0716 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4822 -0.8861 0.8698 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9274 0.9992 -0.4645 N 0 0 3 0 0 0 0 0 0 0 0 0 4.8274 0.8657 0.9783 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4297 1.2681 -0.5179 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9073 0.9627 -1.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2594 0.7731 0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5749 1.3184 -1.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7784 0.6898 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2207 0.9274 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9496 -0.2692 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9865 -0.6882 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8132 1.5344 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7948 2.0836 0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2677 -0.2548 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2294 -1.2215 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0562 1.0012 0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 -1.4571 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2643 -0.3768 0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0901 1.9999 0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9912 -1.4438 0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1432 -2.6319 -0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4420 -2.6249 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4753 2.3630 -0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0166 -0.1000 -2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 1.5371 -2.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2165 1.3405 1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3379 -0.2905 0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1596 0.7421 -2.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7303 2.3867 -2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1848 -1.3532 -0.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6668 2.6099 0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2568 3.0250 0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8537 1.6706 0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 -1.4967 -0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5908 2.8713 1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0107 -1.4648 0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7132 -3.5478 -0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0315 -3.5371 -0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5957 -2.9930 -0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0725 -0.1552 1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 40 1 0 0 0 0 2 19 1 0 0 0 0 2 41 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 4 15 1 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 18 2 0 0 0 0 12 16 1 0 0 0 0 12 31 1 0 0 0 0 13 17 2 0 0 0 0 13 32 1 0 0 0 0 14 20 1 0 0 0 0 14 33 1 0 0 0 0 15 21 2 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 18 22 1 0 0 0 0 18 35 1 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > 56840772 > 0.6 > 5 40 27 33 17 20 29 9 36 8 42 13 41 32 18 39 19 46 14 37 21 7 28 38 31 12 45 47 10 53 48 22 2 11 26 52 6 25 24 3 49 51 30 16 50 35 44 23 43 15 4 34 1 > 32 1 -0.53 10 0.1 12 -0.15 13 -0.15 14 -0.15 15 0.31 16 0.08 17 -0.15 18 -0.15 19 0.08 2 -0.53 20 0.16 21 -0.15 22 -0.15 23 -0.15 3 -0.84 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.45 41 0.45 5 0.14 7 0.37 8 0.37 9 -0.14 > 3 > 8 1 1 donor 1 2 donor 1 3 cation 1 4 acceptor 5 3 5 6 7 8 rings 6 11 15 18 21 22 23 rings 6 4 10 11 14 15 20 rings 6 9 12 13 16 17 19 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 35 > 0363524400000005 > 91.7681 > 40.632 > 11045977 3 18341330007051507247 11370993 144 18341329981640789357 11405975 8 18342741780250928473 114674 6 18334577902246818706 11552529 35 17916577786501194335 12107183 9 17840035039583256697 12363563 72 16805322201634835645 12507560 40 18412823564778748621 12553582 1 16660364766419768729 12596602 18 17060057102776128979 12623949 98 18342186535305559622 12633257 1 18129670694647834017 12670546 177 10953458531316279185 12778500 126 17988371364493531689 12892183 10 18272368693750649085 13167823 11 18411980265050459227 13402501 40 18335141951595667026 13533116 47 18341897402649455929 13551218 46 18410859854623906899 13583140 156 18130776885061155157 14211702 104 18042696168702421691 14251764 30 17985559849327994126 14341114 176 18272092677545275616 14341114 328 17489591185838213529 14420673 8 18194407684328608975 14790565 3 17761496194168047620 14848178 96 10952045663006192858 14955137 171 17703509888286196534 15196674 1 18411418405871330179 15475509 84 17702946907793900864 16126227 98 17836078254414476184 16752209 62 15647047127709904900 17349148 13 15719390603397691632 17844677 252 18342182137343327265 17857418 61 18412260645148307839 1813 80 17313107444919417317 18222031 100 17240203235449574669 18785283 64 18337946887942608040 19141452 34 18335422327323792525 193927 3 17603598434558534425 1979834 28 17632010850150024414 21065198 57 18412543180639334953 21065199 12 18413386518826696497 21197605 99 18268431419842386554 21673915 165 18410570733961883103 21792934 111 18337119995538106921 21859007 373 17971188128662521565 23557571 272 17749383737488918492 23559900 14 18412258415506679144 239999 70 18259421923311917944 2838139 119 9583510997539141234 312425 54 18411706465523211401 314173 85 17458061560583777677 316301 35 18260543377870243154 3178227 256 18342731945656704592 3421961 26 18341048524038736922 3633792 109 18338506440866749957 4073 2 18261959647039878675 4214541 1 18411982417072115833 4340502 62 18201997772477896160 465052 167 18272655598077452302 5104073 3 18342736286702660913 5924683 9 18130782417469357311 8863177 126 18337954493934017878 9709674 26 18334580182604823315 > 451.63 13.57 2.63 1.15 10.14 1.22 -0.5 5.28 5.03 -2.01 0.03 -0.06 -0.45 1 > 1003.172 > 241.6 > 2 5 10 $$$$