66553422 -OEChem-05042421103D 41 44 0 0 0 0 0 0 0999 V2000 -3.7651 -2.3351 -0.1481 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9910 0.1452 0.0481 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6339 2.3212 0.1786 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3469 -1.2865 -0.1058 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3903 1.0283 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -0.2162 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8654 -0.1230 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4576 1.1633 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7685 0.6033 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7477 2.1913 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6845 -0.7999 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6297 -1.2904 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8616 1.2137 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9771 1.2679 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 -1.5648 -0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0173 -1.1994 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6309 0.0469 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2771 3.6287 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0695 -0.9061 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1386 0.4955 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3318 -1.7003 -0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1116 -2.9707 1.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6454 0.2870 -1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2862 3.1302 0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1566 -2.2656 -0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3880 2.1620 0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0330 2.3475 0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7779 -2.6457 -0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5397 4.4381 0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9015 3.8283 -0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8882 3.6952 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1050 0.9935 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6896 -1.9232 0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1790 -2.6448 -0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1124 -1.1518 -0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7122 -3.8552 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7045 -2.2983 1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2107 -3.2881 1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7225 0.3461 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4440 -0.5783 -1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3225 1.2062 -1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 22 1 0 0 0 0 2 17 1 0 0 0 0 2 23 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 18 1 0 0 0 0 4 6 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 24 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 25 1 0 0 0 0 13 17 1 0 0 0 0 13 26 1 0 0 0 0 14 20 2 0 0 0 0 14 27 1 0 0 0 0 15 19 2 0 0 0 0 15 28 1 0 0 0 0 16 17 2 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 66553422 > 0.6 > 1 2 > 29 1 -0.36 10 -0.05 11 0.18 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 0.08 18 0.37 19 -0.14 2 -0.36 20 -0.15 21 0.14 22 0.28 23 0.28 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.57 32 0.15 4 -0.63 5 -0.01 6 0.35 7 0.09 8 0.1 9 0.03 > 2 > 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 acceptor 5 4 5 6 9 11 rings 6 3 5 6 7 8 10 rings 6 7 8 12 13 16 17 rings 6 9 11 14 15 19 20 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 03F7864E00000001 > 108.451 > 40.818 > 10 15 18200578273592535898 10319926 262 18125702519378168826 10411042 1 18339082713007116779 10616163 171 18340770338801571470 10622 236 16910299389275038023 10906281 52 18200046057813550621 11045515 52 18113336414061844804 12107183 9 17471571032616101786 12236239 1 17822011995198936710 12403259 226 18413385441359747536 12760667 363 18271524212800845293 12788726 201 18264482897603316193 13140716 1 18341057388566678857 13288520 33 18412545388072696454 13540713 4 18118955039750934273 13544653 18 18335990847485838736 138480 1 15312663282103844041 13862211 1 18342172254433259167 14341114 176 18409173216122829914 14790565 3 17836371445529077345 15042514 8 18410862057461750651 15196674 1 18410856602784738794 15352361 1 18411701014634699106 16087824 20 18266459794590540461 17492 89 18051409862497480415 18927931 339 18341058444912414294 19141452 34 18131069355106294223 19591789 44 18339642355703740874 200 152 17917706907617424637 21029758 11 18341889701847427753 21236236 1 18271806753320426609 21267235 1 18411426093809906054 21682296 61 17487909908607348950 221490 88 18192153913277285683 23402539 116 18343295972554906775 23557571 272 18201442415800034532 23559900 14 18410568526406624480 26918003 58 18408601465618031694 2871803 45 18408318861460411672 3004659 81 18187361030538704798 335352 9 18411136927279965725 34934 24 18411973693597554359 350125 39 18413108351776553080 3545911 37 18408040706382800535 3886686 26 17255934808034849074 4073 2 18114186375753135642 4214541 1 18339644434636593768 5104073 3 18342176674418746698 5283173 99 18188762843334758309 59755656 215 18336827485709452230 9709674 26 18198629839191434398 > 451.63 12.28 2.98 0.73 5.62 0.93 -0.02 -6.39 -1.45 -1.93 0.62 -0.56 -0.12 0.71 > 1007.125 > 244.2 > 2 5 10 $$$$