69688507 -OEChem-04192405233D 62 65 0 0 0 0 0 0 0999 V2000 -5.3910 -2.7752 -0.5269 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 -2.2532 -0.7641 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0336 0.3718 -0.8663 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4442 -0.7668 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7816 3.0354 -1.7175 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2134 -0.0193 1.5229 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8741 -0.7628 0.7681 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4321 1.5836 1.0935 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0956 3.1903 0.6601 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9595 0.6113 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1552 1.5515 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9471 0.7653 -1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3018 0.8953 1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7163 2.9865 -0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5880 2.2286 -1.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6845 -0.8590 0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6655 -1.2854 -1.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1767 -2.3032 0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1827 -2.7193 -1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 -1.2975 2.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0947 0.2841 1.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1273 -0.4796 0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6929 1.8317 0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 0.8427 0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0035 -1.4971 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9094 1.1268 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 -1.2227 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7637 0.0906 -0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5859 -3.5693 -0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0394 0.4149 0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8081 1.6271 0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7738 1.2272 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3855 0.4817 -2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0511 0.1489 -1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0166 0.8272 2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9584 1.9345 1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6004 3.5818 -0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2707 3.4560 0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0223 2.6696 -0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9417 2.2792 -2.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5123 -0.2955 0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5609 -0.5357 1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7327 -1.3923 -1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3810 -0.6878 -1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5062 4.0025 -1.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1316 -2.3663 1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4679 -2.9642 1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4422 -3.3960 -0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4049 -3.0888 -2.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4557 -1.3047 2.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7306 -1.4841 2.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4496 -2.1244 1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6031 -2.5054 0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 2.1438 -0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3842 3.8646 0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0467 3.4178 0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3735 -4.2619 -0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7494 -3.7050 -1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3241 -3.8357 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9960 0.6428 -0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1213 -0.5535 0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8161 1.2003 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 27 1 0 0 0 0 2 29 1 0 0 0 0 3 28 1 0 0 0 0 3 30 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 45 1 0 0 0 0 6 13 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 21 2 0 0 0 0 7 22 1 0 0 0 0 8 21 1 0 0 0 0 8 23 2 0 0 0 0 9 23 1 0 0 0 0 9 55 1 0 0 0 0 9 56 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 23 24 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 25 53 1 0 0 0 0 26 28 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 M END > 69688507 > 1 > 6 44 46 56 18 55 45 54 58 39 51 19 23 49 47 34 61 57 22 53 42 59 1 13 50 62 38 40 20 48 31 33 37 3 60 52 30 35 28 11 21 25 36 2 41 15 26 9 14 27 8 5 29 17 24 12 43 4 16 7 32 10 > 32 1 -0.56 10 0.27 13 0.37 14 0.27 15 0.27 16 0.27 17 0.27 18 0.28 19 0.28 2 -0.36 20 0.37 21 0.72 22 0.31 23 0.41 25 -0.15 26 -0.15 27 0.08 28 0.08 29 0.28 3 -0.36 30 0.28 4 -0.81 45 0.36 5 -0.9 53 0.15 54 0.15 55 0.4 56 0.4 6 -0.84 7 -0.62 8 -0.62 9 -0.9 > 8.4 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 1 9 donor 4 6 7 8 21 cation 6 1 4 16 17 18 19 rings 6 22 24 25 26 27 28 rings 6 5 10 11 12 14 15 rings 6 7 8 21 22 23 24 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 04275CBB00000006 > 131.5635 > 60.932 > 10366900 7 17968093170152548552 11089746 13 12757423999175865378 12422481 6 14835584474094485005 12623949 98 18056775423285081775 12633257 1 16055759931445505335 13690498 29 18410011035535744351 13782708 43 18260828198731699426 13944108 23 16459934486761270629 14347332 77 18411696599735554971 14910302 57 18340758299981509715 17357779 13 17968375753452588177 18393751 57 16976435051955120649 20739085 24 10231752297706284434 221357 26 18409166627658789753 22393880 68 18262234409283489522 23559900 14 18340758304472214569 23569914 152 17763149507579395903 25222932 49 18201998863473761222 2838139 119 11602810324683548135 4058900 60 17690560780911957241 44062 13 18338514119324048967 46194498 28 18260831557211502316 497634 4 18273222984347007369 508706 21 18040438784649840874 5283173 99 18115308861350732080 531348 171 18263081011619693570 57527295 17 17968944072384421826 6287921 2 18263080092497030413 70251023 43 18267862959925011137 7399639 24 18125423461444957729 > 569.89 13.92 3.62 1.49 12.36 0.41 -0.18 6.77 3.23 -1.98 1.18 -1.26 0 1.37 > 1218.647 > 313.5 > 2 5 10 $$$$