54707106 -OEChem-04232403253D 42 44 0 0 0 0 0 0 0999 V2000 3.3219 -1.4395 -1.0657 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9235 2.0815 1.1617 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8865 2.5289 -1.0901 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3355 -1.0464 -2.1048 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7051 -0.9438 0.5761 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2039 0.1658 0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0346 0.5606 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3296 -1.0206 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9760 0.9550 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4405 -0.3824 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9391 0.7281 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3454 -1.2130 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2849 1.0034 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2736 0.5284 1.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0948 -0.6577 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0343 1.5587 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 1.3726 -0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1808 -0.6846 -1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4527 -1.8450 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6176 1.3149 -0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4510 0.6671 -0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4074 -0.2864 1.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -1.4735 0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8477 -0.0895 0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8772 -2.3825 0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4162 -2.2962 0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1052 1.6916 0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2428 1.4471 1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2752 -1.3419 -0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 2.6409 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5191 -2.7640 -0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6344 2.3495 -0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3814 -0.3514 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2227 0.0104 2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3763 -2.1017 0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6835 0.5371 1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0689 0.5456 -0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7539 -0.6734 1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6351 -2.8344 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2585 -2.8360 1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9135 -2.6609 0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0867 2.5450 0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 18 1 0 0 0 0 2 9 1 0 0 0 0 2 42 1 0 0 0 0 3 17 2 0 0 0 0 4 18 2 0 0 0 0 5 10 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 14 2 0 0 0 0 7 9 2 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 12 15 1 0 0 0 0 12 26 1 0 0 0 0 13 16 2 0 0 0 0 13 27 1 0 0 0 0 14 22 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 21 1 0 0 0 0 19 23 1 0 0 0 0 19 31 1 0 0 0 0 20 21 2 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 23 2 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > 54707106 > 0.8 > 1 8 7 5 11 2 12 3 4 9 6 10 > 36 1 -0.23 10 0.1 11 0.03 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.54 18 0.71 19 -0.15 2 -0.53 20 -0.18 21 -0.14 22 -0.15 23 -0.15 24 0.37 25 0.37 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.57 42 0.45 5 -0.84 6 0.03 7 0.03 8 0.08 9 0.05 > 4 > 7 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 6 1 6 7 8 9 18 rings 6 10 11 12 13 15 16 rings 6 6 8 14 19 22 23 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 0342C3A200000001 > 98.464 > 35.547 > 10 15 17988922288279924242 10162869 55 16701726221331334997 10378564 45 11314305053386260382 106641 1 18410849985020864328 10670039 82 9295299343229305831 10693767 8 13912590633881589416 117089 54 17410219405116817126 11991303 11 13840274727561807321 12166972 35 17095526205595524877 12236239 1 16370728080752593276 12516196 113 18260265244251188964 12596602 18 18272368650616068233 12616971 3 17346593106008776325 13533116 47 18262521510688677761 13668630 136 16081090381219876331 13685833 64 18334013891003139897 14211702 104 18116723009603751827 14251764 18 18411981381515148164 14294032 229 16299777631053644285 14341114 176 17989486308081258792 14341114 328 15985382296052152164 14528608 73 8935002543098030237 14556957 393 14273741690069980663 15183329 4 12396293738490900421 15188451 53 18334573560260806447 15348495 7 18130219458102750411 15475509 35 18041545955038035554 15575132 122 12103578454969212075 1813 80 17603588516994018220 190975 80 18340766026306051786 1979834 28 17704078378140794622 20028762 73 18334858324523947122 20105231 36 18060422379560018550 21130935 74 18342176630984380634 21150785 3 15864075373299565950 21267235 1 18260833682713573400 21298829 104 11240008862644599427 21304304 249 18334576849557610430 21521239 73 13406791095837962920 21623969 137 17917993866866660094 21637258 2 17022615352264650452 21792934 111 18342459232408236585 22061861 79 13695588845147285987 221357 26 12179842805473413399 22224240 67 17489861648424176254 22956985 138 17978232652317133534 23522609 53 17824574926581231173 23559900 14 16733557155653396053 29717793 49 15068340090414803974 3004659 81 17530971284390350486 312425 54 18342465790258360155 3178227 256 17917987275167897442 3383291 50 18187087286883839027 351380 3 17530962466811968184 4340502 62 17203326710965761014 465052 167 18411698769152773996 5104073 3 17844816893045995171 543368 44 11024112041111655595 559249 180 18186800258608514669 5718773 13 18261110833513324603 58260988 393 16343431617459985155 59682541 35 18341886412360915298 59682541 52 12829200070870772648 > 486.03 20.42 2.08 1.25 17.21 0.04 0.17 -10.66 -9.11 0.46 0.09 -1.41 -0.07 0.9 > 1058.641 > 263.4 > 2 5 10 $$$$