46780032 -OEChem-05072405263D 55 56 0 1 0 0 0 0 0999 V2000 -0.6338 -3.8517 1.1700 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6063 -0.1089 -1.6719 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9256 -0.9935 -1.0951 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6256 0.8910 0.1877 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5382 2.3961 -0.8330 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1707 0.8086 -2.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3759 -0.4256 -1.0098 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8813 0.3126 -1.1377 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3504 1.9461 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1035 -2.5168 0.3463 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2796 1.7125 2.9908 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7426 3.8146 0.6587 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9498 -3.4712 2.7246 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5224 -4.9362 0.7962 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8025 -4.0056 1.0314 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8656 1.5009 0.4414 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6809 -0.0197 -1.0658 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2848 1.3404 -1.4322 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5822 -1.1613 -1.5618 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7512 1.4343 -1.0035 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6301 -0.2332 -0.6965 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9777 -0.3417 -1.4136 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1014 -0.4265 -0.3789 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5195 0.2257 -1.5477 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0197 0.7143 0.6420 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6033 0.7821 1.2332 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1031 -2.5238 -1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4028 1.9696 2.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 2.6909 1.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0108 2.4759 2.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6126 -0.0662 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2083 1.4813 -2.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5880 -1.1882 -2.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1919 2.3591 -1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4533 -1.1482 -0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9930 -1.2083 -2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0050 -1.3816 0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5072 0.2412 -2.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7649 0.5570 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3951 -0.1435 1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7894 -3.3051 -1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0974 -2.7477 -1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9124 0.6258 0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2147 2.8940 1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 2.1040 2.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9447 3.2353 -1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0531 0.7323 -2.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0496 -0.4888 -0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4080 -0.1823 -1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4387 2.6257 0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1703 2.4813 3.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2313 1.8010 2.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9228 3.4318 3.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9942 2.0443 2.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7242 -4.1689 3.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 1 14 2 0 0 0 0 1 15 2 0 0 0 0 2 17 1 0 0 0 0 2 21 1 0 0 0 0 3 19 1 0 0 0 0 3 24 1 0 0 0 0 4 21 1 0 0 0 0 4 26 1 0 0 0 0 5 18 1 0 0 0 0 5 46 1 0 0 0 0 6 22 1 0 0 0 0 6 47 1 0 0 0 0 7 23 1 0 0 0 0 7 48 1 0 0 0 0 8 24 1 0 0 0 0 8 49 1 0 0 0 0 9 25 1 0 0 0 0 9 50 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 51 1 0 0 0 0 12 29 2 0 0 0 0 13 55 1 0 0 0 0 16 20 1 0 0 0 0 16 29 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 20 1 0 0 0 0 18 32 1 0 0 0 0 19 27 1 0 0 0 0 19 33 1 0 0 0 0 20 24 1 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 25 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 25 39 1 0 0 0 0 26 28 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 29 30 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 46780032 > 1 > 1 2 35 64 44 56 40 18 70 24 42 26 46 33 50 30 45 39 58 31 54 60 53 57 61 12 51 25 62 69 22 65 52 15 16 43 67 27 41 48 71 49 20 74 66 55 21 72 13 19 11 7 36 59 47 28 38 63 34 3 37 23 17 4 73 29 14 8 68 6 9 10 5 32 > 38 1 1.67 10 -0.46 11 -0.68 12 -0.57 13 -0.68 14 -0.65 15 -0.65 16 -0.73 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.3 21 0.56 22 0.28 23 0.28 24 0.56 25 0.28 26 0.28 27 0.28 28 0.28 29 0.57 3 -0.56 30 0.06 4 -0.56 43 0.37 46 0.4 47 0.4 48 0.4 49 0.4 5 -0.68 50 0.4 51 0.4 55 0.5 6 -0.68 7 -0.68 8 -0.68 9 -0.68 > 10.4 > 23 1 11 acceptor 1 11 donor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 4 1 13 14 15 anion 6 3 17 18 19 20 24 rings 6 4 21 22 23 25 26 rings > 30 > 8 > 2 > 0 > 0 > 0 > 1 > 2 > 02C9CE8000000001 > 69.96 > 116.937 > 10366900 7 17987788760748833276 12156800 1 16377542887838883378 12160290 23 18264220269001538567 12788726 201 18266447900907336035 133893 2 17683790030798057415 14251757 17 16701460052584033836 20600515 1 17973977820666860581 221357 26 17274815852786218004 23557571 272 18120927575910614270 23558518 356 18343587351789563893 23559900 14 18340759438395861132 24893989 43 13855850417439158009 25265897 201 14041747996752841033 35225 105 18187924040532173627 7097593 13 17472692529865006367 81228 2 18338792446005030589 > 534.08 7.65 4.92 2.54 4.82 5.64 -1.42 -4.52 1.79 -3.55 -4.2 -0.32 -0.24 -0.1 > 1081.119 > 310.2 > 2 5 10 $$$$