68281269 -OEChem-05052413003D 62 64 0 1 0 0 0 0 0999 V2000 -0.5158 -0.2785 0.2645 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7024 1.1852 1.6575 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0330 0.7010 -1.1416 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8468 -1.3184 1.4989 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8546 -3.0521 2.5415 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3996 -0.0073 -0.3272 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4736 -2.6842 0.2428 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8574 1.2353 0.0579 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4391 -0.6528 -0.4696 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6663 -1.2764 -1.6448 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3137 -0.7854 -1.0674 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7377 -0.1610 -1.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7127 -1.9108 -0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5482 -0.8730 -0.0847 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5035 -1.8000 -3.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0538 0.9446 0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5805 1.0891 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8133 1.7212 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8262 -0.0481 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3063 -1.7182 1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5898 1.8454 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8790 3.1153 0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4223 -3.8408 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5203 3.2371 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7112 3.8703 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0354 -2.4133 1.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0745 1.9823 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2511 1.0604 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7259 0.3359 0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8689 0.9292 -1.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8129 -0.4993 0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9495 0.0673 -1.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0584 -2.0952 -1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0983 -0.0281 -1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2957 0.7940 -1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5241 -0.3645 -2.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7129 -1.4737 -0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7677 -2.5602 -1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6553 -1.5494 -0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0514 -1.0427 -3.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4756 -2.0706 -3.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8869 -2.7014 -3.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6846 -0.7183 0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8299 0.6415 0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0897 -2.4782 1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3452 -2.2387 1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3129 -1.1353 2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8282 3.6230 0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4242 -3.5462 0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0819 -4.6417 0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4361 -4.2130 -0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3972 3.8732 0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 4.9542 0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8936 0.2353 0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8675 1.1877 -1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2237 2.5730 0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0574 2.6864 -0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2285 -1.1401 2.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2696 0.4170 1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5248 1.4763 -2.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2216 -1.0857 1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4658 -0.0712 -2.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 16 2 0 0 0 0 3 19 1 0 0 0 0 3 55 1 0 0 0 0 4 26 1 0 0 0 0 4 58 1 0 0 0 0 5 26 2 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 23 1 0 0 0 0 7 26 1 0 0 0 0 8 21 1 0 0 0 0 8 27 1 0 0 0 0 8 54 1 0 0 0 0 9 31 2 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 59 1 0 0 0 0 30 32 2 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > 68281269 > 1 > 1 39 41 49 42 46 10 29 14 13 48 27 50 36 8 37 47 26 38 31 25 51 33 44 35 7 17 30 34 23 11 32 6 21 18 19 16 4 20 40 12 43 22 5 9 45 3 28 2 24 15 > 39 1 -0.36 11 0.28 12 0.3 13 0.3 14 0.3 16 0.54 17 0.08 18 0.09 19 0.28 2 -0.57 21 0.1 22 -0.15 23 0.3 24 -0.15 25 -0.15 26 0.78 27 0.51 28 -0.14 29 -0.15 3 -0.68 30 -0.15 31 0.16 32 0.16 4 -0.65 48 0.15 5 -0.57 52 0.15 53 0.15 54 0.4 55 0.4 58 0.5 59 0.15 6 -0.66 60 0.15 61 0.15 62 0.15 7 -0.66 8 -0.87 9 -0.62 > 9 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 8 cation 1 8 donor 1 9 acceptor 3 4 5 26 anion 6 17 18 21 22 24 25 rings 6 9 28 29 30 31 32 rings > 32 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0411E3B500000001 > 115.1238 > 55.822 > 10032420 55 18188197745892284305 10906281 52 18055072061115432873 1100329 8 18267581493190094753 11578080 2 17097202832247805405 11756154 5 18262521523889629986 11828532 37 15481813758166581375 12422481 6 17631472153227557487 12788726 201 18342470257114719844 13140716 1 18056190517083952121 14251751 93 18342456985491286124 14251757 17 17345204298690525236 14787075 74 18259985997908993459 14840074 17 18343302561087499037 14955137 171 18200315553767497249 15131766 46 15432597444648710948 15420108 30 17629215818498789249 19311894 1 18200305662395102687 19591789 44 18410856607011368464 20028762 73 18202566193708008302 21857420 4 15473889684664279006 3178227 256 18336840796245366121 3383291 50 18410577280320639826 392239 28 18334588940027465363 404807 14 15260919401928193902 4058900 60 17968373438654924931 59755656 215 18413109433348286622 6138700 20 18412831270018227172 9896288 288 18056479440098638888 > 609.27 11.73 3.95 1.83 8.65 0.46 -0.49 0.09 -1.65 -0.86 1.17 -0.21 -1.52 -0.92 > 1287.327 > 336.7 > 2 5 10 $$$$