70041358 -OEChem-05092412563D 42 44 0 0 0 0 0 0 0999 V2000 7.2270 1.4517 0.0685 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8900 0.6238 -0.0293 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8807 3.2121 0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1407 -5.8494 -0.0575 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9201 -4.8842 -0.0585 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5677 1.5128 0.0194 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8044 -2.3915 -0.0356 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9821 -0.8609 -0.0057 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2816 -0.0137 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7581 1.2893 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3509 -1.0490 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6697 -0.2354 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6587 2.3517 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5469 0.8446 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3656 0.4258 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0405 2.1395 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7839 0.6729 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0869 -3.5051 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2860 1.8158 0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6558 -0.2294 -0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6599 2.0565 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0297 0.0111 -0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5316 1.1541 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7021 -4.7844 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5395 0.5036 1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2735 3.7378 -1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1002 -1.2325 -0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2802 3.3727 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6961 -2.5429 -0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7131 -3.4996 0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 -3.4851 -0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6339 2.5332 1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2951 -1.1242 -1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0374 2.9501 1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6973 -0.6993 -1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6055 0.3364 1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4212 1.4226 1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1388 -0.3493 1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3998 4.0934 -1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8070 2.9805 -1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9454 4.5828 -1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3462 -6.7010 -0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 14 1 0 0 0 0 2 25 1 0 0 0 0 3 16 1 0 0 0 0 3 26 1 0 0 0 0 4 24 1 0 0 0 0 4 42 1 0 0 0 0 5 24 2 0 0 0 0 6 10 1 0 0 0 0 6 15 2 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 7 29 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 16 1 0 0 0 0 13 28 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 24 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 21 1 0 0 0 0 19 32 1 0 0 0 0 20 22 2 0 0 0 0 20 33 1 0 0 0 0 21 23 2 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > 70041358 > 0.8 > 1 9 10 8 5 4 7 6 3 2 > 32 1 -0.18 10 0.31 11 0.41 12 -0.15 13 -0.15 14 0.08 15 0.62 16 0.08 18 0.43 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.18 24 0.66 25 0.28 26 0.28 27 0.15 28 0.15 29 0.4 3 -0.36 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.65 42 0.5 5 -0.57 6 -0.62 7 -0.87 8 -0.62 > 6 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 3 4 5 24 anion 3 6 8 15 cation 3 7 8 11 cation 6 17 19 20 21 22 23 rings 6 6 8 9 10 11 15 rings 6 9 10 12 13 14 16 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 042CBF0E00000001 > 101.5358 > 56.054 > 10050765 1 17978792312620517381 10074138 170 18123444310544817602 10319926 262 18198325438549586920 10411042 1 17617940674426893558 10940486 97 18189342436708334636 11056379 131 18193848269802756822 11578080 2 16808129096391593773 12107183 9 18335126563555611842 12236239 1 17603585210455008856 12293681 160 17989202599511013136 12403259 415 18342451539141062760 12788726 201 18196633293289389503 13140716 1 17908424997553522832 13540713 4 17826805733638744905 13540713 5 17697870385858196389 13757389 114 18335150825208974476 138480 1 17474387976478785502 140371 6 16968009524114523731 14790565 3 18339081480192935464 14844126 61 18191866936527110330 14866123 147 18267303312258952994 15042514 8 18122064466496556995 15131766 46 15142955303724391814 15230672 131 18336549331781756342 15927050 60 18412262826923960502 16087824 20 18265894838992601223 19427546 20 18120099644008502652 19591789 44 18339082592447280639 20028762 73 18200317753340028839 21033648 29 18341320145976375544 21133410 171 17116855770010234922 21279426 13 18269277855323089316 21478907 32 17834394901104178034 21781051 124 17971220176879821659 21796203 349 17115827348179502651 22224240 67 18343027705383138889 22849339 104 18195269873744371542 23366157 5 17755872909108048559 23558518 356 17829607610824109712 23559900 14 17761205519265309163 255183 313 18198081350715094235 283562 15 18342174471359252305 3091708 16 9266996805781011131 3103668 31 18119515782049780183 3545911 37 18343585153378595136 38695281 34 18338232661321485522 4073 2 18268709580190183664 4409770 3 18264201581709615647 5104073 3 18189620436602939145 5385378 56 18123194498310066865 59755656 520 18409162234139523582 6442390 28 18410859836726333661 6669772 16 18271530805903355510 77188 2 17401485343267033958 79837 15 18410299141847430187 9709674 26 18272093855078328502 9981440 41 18336266752016580601 > 498.52 12.29 5.98 0.79 13.81 12.35 -0.01 -12.22 -0.81 -5.74 0.73 -0.33 -0.36 1.12 > 1076.691 > 276 > 2 5 10 $$$$