637542 -OEChem-09032120153D 20 20 0 0 0 0 0 0 0999 V2000 4.4366 0.3797 -0.0759 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2176 1.1412 -0.2835 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9236 -1.0626 0.2280 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 -0.2893 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8431 1.0061 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2186 -1.3600 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2189 1.2308 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5944 -1.1352 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0945 0.1602 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0915 -0.5239 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0440 0.4110 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4721 0.0420 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2012 1.8672 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8474 -2.3766 -0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5967 2.2441 0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2716 -1.9731 -0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3902 -1.5472 0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8139 1.4413 -0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6043 1.3318 0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1792 0.9496 -0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 19 1 0 0 0 0 2 12 1 0 0 0 0 2 20 1 0 0 0 0 3 12 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 M END > 637542 > 0.6 > 1 > 20 1 -0.53 10 -0.18 11 -0.14 12 0.71 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.45 2 -0.65 20 0.5 3 -0.57 4 0.03 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.08 > 2 > 5 1 1 donor 1 2 acceptor 1 3 acceptor 3 2 3 12 anion 6 4 5 6 7 8 9 rings > 12 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0009BA6600000001 > 29.8559 > 25.427 > 10219947 1 18060139816832396606 10608611 8 18409163333561610193 11062470 55 18410856551060404490 11401426 45 18273490183084339632 11471102 20 18412540985842026796 12032990 46 18412550898573934758 12932764 1 17203598290216365625 13380535 76 18410294735152987866 13922767 16 18342734135224842328 14144814 61 18271810094630286075 14325111 11 18410573994100101371 14415576 193 18408608079973299268 14911166 2 18342466954368550876 14993402 34 17346878948819131084 15442244 35 17981328884853215121 18186145 218 18338240371024944259 190213 19 17704073988536472419 200 152 18060132146532326919 20201158 50 18409732850166443451 20279233 1 18186526501192318875 20606313 2 18412262826738421564 20645477 70 18270960124966525143 21119208 17 17775847908421537925 23402539 116 17748818626965999820 23402655 69 18343016662468527509 4990 188 18059585689110956326 528886 8 18341326764736353122 > 229.35 7.65 1.32 0.61 4.22 0.07 0 -0.81 -0.34 -0.22 0 0 0 0.26 > 478.674 > 130.3 > 2 5 10 $$$$