59213051 -OEChem-05092419133D 42 44 0 0 0 0 0 0 0999 V2000 6.8460 -0.8971 0.0043 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8945 -0.1322 -0.1705 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8827 -2.7093 -0.4049 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8128 2.8640 0.2112 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 1.3385 0.1004 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5630 -1.0235 -0.1407 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2875 0.4980 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 1.5272 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7628 -0.7995 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6755 0.7203 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6621 -1.8558 -0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3597 0.0574 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5514 -0.3536 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0438 -1.6429 -0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7780 -0.1900 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0115 3.6742 -0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 3.4279 1.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 -1.3948 0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6558 0.7758 -0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6486 -1.6336 0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0300 0.5370 -0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5264 -0.6676 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3297 1.2210 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3110 -3.3413 0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0316 1.7389 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2826 -2.8723 -0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1138 3.6663 -1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8504 3.2980 -1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2227 4.7187 -0.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6001 2.7151 2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1316 3.6995 2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6945 4.3277 1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6177 -2.1635 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3002 1.7206 -0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0361 -2.5704 0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7139 1.2876 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4244 1.2099 -0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9995 1.8308 -0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0397 1.6521 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9781 -4.1663 0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8602 -2.6358 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4533 -3.7460 1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 13 1 0 0 0 0 2 23 1 0 0 0 0 3 14 1 0 0 0 0 3 24 1 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 2 0 0 0 0 10 13 1 0 0 0 0 10 25 1 0 0 0 0 11 14 1 0 0 0 0 11 26 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 19 21 2 0 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 59213051 > 0.8 > 1 2 > 28 1 -0.19 10 -0.15 11 -0.15 12 0.62 13 0.08 14 0.08 16 0.37 17 0.37 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.19 23 0.28 24 0.28 25 0.15 26 0.15 3 -0.36 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.84 5 -0.62 6 -0.62 8 0.41 9 0.31 > 4 > 7 1 2 acceptor 1 3 acceptor 3 4 5 8 cation 3 5 6 12 cation 6 15 18 19 20 21 22 rings 6 5 6 7 8 9 12 rings 6 7 9 10 11 13 14 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 038784FB00000001 > 113.3864 > 35.698 > 10411042 1 18266740367138224607 10616163 171 18412263896349204910 10622 236 16765622372163776767 10906281 52 18200890474143126941 1100329 8 18411704300976095609 11045515 52 18040150725404512924 12107183 9 17543344957049342018 12236239 1 18186522111888729646 12553582 1 18338221730608520827 12788726 201 18263357006080718881 13140716 1 18413389864801041857 13540713 4 18048300435440160199 13583140 156 13902183789971906927 138480 1 15384435007371183084 14790565 3 18194968440039201081 15042514 8 18411422804097195819 15196674 1 18338234967877049134 15927050 60 17260754465092974614 16087824 20 18265332803661726077 17492 89 18050283975570459179 19427546 20 18334579010421740436 200 152 18333448763976228374 20510252 161 18199466571671615368 20600515 1 18342471322066077997 21029758 27 18338800134091539623 21049683 271 17901113228054263709 21236236 1 18270962315173037905 21267235 1 18410017662343610783 21421861 104 18043809775584610154 221490 88 18119532295750022579 22950370 63 18337113461537335362 2297311 6 18272097089062075758 23366157 5 17899973034802429077 23402539 116 18342452647083570655 23557571 272 18130509622225893252 23559900 14 18340760516343286440 283562 15 18268146461962988993 3004659 81 18187361043513498358 3178227 256 18335999610279419785 335352 9 18411134737010090669 34934 24 18410571752317512175 350125 39 18411418372070975392 4073 2 17968100867172332186 4214541 1 18409166618947808686 4409770 3 18189887635456393765 484989 97 18337382864737707111 5104073 3 18412261778576589026 5486654 36 18262246637535455515 59755656 215 18270402668460787886 67856867 119 18262236729151463348 7164475 11 18335981983179748692 7226269 152 18342454790747238649 7364860 26 17766277952787889513 9709674 26 18198627636068546310 > 459.95 11.96 3.64 0.83 11.55 1.8 0.14 -6.52 -0.18 -4.28 0.56 -0.15 0.38 -0.27 > 1004.518 > 254.4 > 2 5 10 $$$$