160617 -OEChem-03112019423D 37 38 0 1 0 0 0 0 0999 V2000 -4.7580 -0.7532 -0.3703 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.3142 0.6395 1.4821 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6847 2.3653 -1.4983 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0287 3.3379 0.3876 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6785 0.3489 0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2303 -1.7056 0.6197 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9594 1.6630 1.0583 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9013 -1.7434 0.9001 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9168 -1.6332 -1.4348 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9166 -3.3850 -0.4489 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5263 1.9700 -1.1661 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0467 -0.1888 -0.8926 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5068 -0.1758 0.2640 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8369 -2.5321 0.0884 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0554 1.4349 -0.7350 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3099 2.0439 -0.1451 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6872 0.9767 0.5083 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6001 1.1093 1.0213 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4348 -0.1024 0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8613 -0.0239 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9507 -1.4804 0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6909 -1.0454 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1789 -2.4287 -0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4749 1.3085 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3241 0.5904 -1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1214 2.1573 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2837 1.7823 0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0863 1.6424 1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5846 -0.7650 1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9641 -0.6628 -0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4431 1.8923 -1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3832 3.2511 1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7383 -0.9097 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4522 -3.4712 0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3786 2.5497 1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5634 -2.4663 0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3822 -2.3245 -1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 12 2 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 15 1 0 0 0 0 3 31 1 0 0 0 0 4 16 1 0 0 0 0 4 32 1 0 0 0 0 5 19 1 0 0 0 0 6 21 2 0 0 0 0 7 24 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 10 23 2 0 0 0 0 11 24 2 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 21 1 0 0 0 0 14 23 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 22 23 1 0 0 0 0 22 33 1 0 0 0 0 M END > 160617 > 0.8 > 1 27 16 25 15 12 10 11 22 5 26 9 24 3 7 17 18 19 6 8 4 13 14 2 23 20 21 > 31 1 1.51 10 -0.57 11 -0.57 12 -0.7 13 -0.47 14 -0.49 15 0.28 16 0.28 17 0.58 18 0.28 19 0.28 2 -0.56 20 0.12 21 0.69 22 -0.14 23 0.62 24 0.71 3 -0.68 31 0.4 32 0.4 33 0.15 34 0.37 35 0.5 36 0.5 37 0.5 4 -0.68 5 -0.55 6 -0.57 7 -0.65 8 -0.77 9 -0.77 > 6 > 17 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 14 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 7 11 24 anion 4 1 8 9 12 anion 5 2 15 16 17 18 rings 6 13 14 20 21 22 23 rings > 24 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 0002736900000001 > 40.0755 > 86.407 > 11796584 16 17489591216520144007 12403259 226 18192712250747047874 12403260 363 18334857165551930144 12596599 1 17699866020282785958 13004483 165 18341885243755296309 13083527 12 18115848742755147954 13544653 18 18411984667655785633 14787075 74 17773031075764565952 14863182 85 18338810020948174974 15081414 286 18337118946611193777 15196674 1 18411420592452659195 15537594 2 18129950095562009975 16945 1 18337125548060674648 17349148 13 18114181951525149496 17357779 13 18260822675129170935 17492 89 18340207362788618202 20281475 54 18272652303521025161 20645477 70 18260269659039524739 20691752 17 17677061126809764744 21285901 2 17894623764603944285 21634736 98 18338235955698778974 221490 88 18339084774549071498 22393880 68 18042678404068286327 23379529 103 18129951056975814854 23558518 356 18191033313218083920 23559900 14 18267578014287957000 23622692 118 18268709407484227822 2748010 2 18115877308630235656 2871803 45 18334856078498131019 3004659 81 18336541629881689723 312423 11 18270976638957035194 314194 84 18270683177254297403 3286 77 18059572439078871264 350125 39 18412263926756302210 46194498 28 17677327342368767607 5104073 3 18341897346741028851 5283173 99 18042113281225800109 59755656 215 18411139139272531870 6913067 236 18265032765070808528 70251023 43 18265053531116553955 7164475 11 18339643334803375124 9709674 26 18335428923892639778 > 423.23 9.46 3.3 1.09 10.01 0.32 -0.08 4.75 -1.85 -2.45 -0.4 0.37 -0.27 -0.16 > 882.394 > 240.9 > 2 5 10 $$$$