57320835 -OEChem-05052415503D 57 61 0 1 0 0 0 0 0999 V2000 2.1910 0.2737 -1.7201 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1875 -0.2028 0.1967 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5246 -3.6559 -1.8009 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8062 3.4809 1.5887 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2059 4.1951 0.8888 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8746 2.2762 1.9380 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3437 1.3909 -1.5123 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7315 -1.2929 1.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1839 -2.3968 1.4959 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6457 -2.6424 0.5803 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6564 -0.6204 0.2335 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 2.3935 -0.1950 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5484 1.2351 -0.0082 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6978 -1.1192 0.6894 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9602 -0.8283 0.2929 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2261 -0.0875 1.1233 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5691 0.6070 -0.7752 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1364 -2.7265 0.5324 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9178 0.7501 -1.1706 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7708 -5.0605 0.4444 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4898 2.0199 -1.3626 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7396 2.3430 -0.5148 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7321 2.9049 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3743 2.1920 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2894 1.3654 -0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4035 0.5211 -1.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7842 1.1524 -0.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3098 2.8595 1.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7651 0.8815 -0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4148 -0.2862 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9183 -0.2219 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1159 -1.6630 -0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8861 0.2222 -0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8048 -1.9700 -1.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1022 -1.4652 0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2986 -0.8558 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8397 -3.8269 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1227 0.1698 -0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6642 -1.3248 0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6037 -0.9872 2.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3408 2.6991 -2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3606 3.1383 -0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0371 -0.4804 -2.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2567 0.9864 -2.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2158 0.6891 0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 0.9380 -1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2960 2.0645 -0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6503 4.6816 1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4530 -1.8489 1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7298 -1.3163 -2.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9782 0.6227 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0011 -1.9237 3.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0592 -0.4685 3.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4386 -0.3717 2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9498 -5.2049 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5378 -5.8859 -0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5451 -2.9950 0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 2 31 1 0 0 0 0 3 34 1 0 0 0 0 3 37 1 0 0 0 0 4 23 2 0 0 0 0 5 28 1 0 0 0 0 5 48 1 0 0 0 0 6 28 2 0 0 0 0 7 29 2 0 0 0 0 8 16 1 0 0 0 0 8 40 1 0 0 0 0 9 35 2 0 0 0 0 10 39 1 0 0 0 0 10 57 1 0 0 0 0 11 39 2 0 0 0 0 12 21 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 22 1 0 0 0 0 13 29 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 14 49 1 0 0 0 0 15 33 1 0 0 0 0 15 35 1 0 0 0 0 16 30 2 3 0 0 0 17 31 2 0 0 0 0 17 33 1 0 0 0 0 18 32 1 0 0 0 0 18 37 2 0 0 0 0 19 33 2 0 0 0 0 19 38 1 0 0 0 0 20 37 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 29 30 1 0 0 0 0 30 32 1 0 0 0 0 32 34 2 0 0 0 0 34 50 1 0 0 0 0 35 36 1 0 0 0 0 36 38 2 0 0 0 0 36 39 1 0 0 0 0 38 51 1 0 0 0 0 40 52 1 0 0 0 0 40 53 1 0 0 0 0 40 54 1 0 0 0 0 M END > 57320835 > 1.2 > 1 17 25 49 64 43 66 6 40 65 27 45 47 36 61 48 23 34 5 53 30 11 39 68 26 21 62 51 20 8 59 38 35 50 32 41 24 54 19 67 55 15 70 13 4 57 7 44 52 9 22 63 69 31 18 16 33 10 46 2 58 37 28 60 3 29 14 12 42 56 > 48 1 -0.45 10 -0.65 11 -0.57 12 -0.39 13 -0.65 14 -0.47 15 -0.1 16 -0.51 17 -0.66 18 -0.57 19 -0.62 2 -0.37 20 -0.88 21 0.44 22 0.28 23 0.58 24 0.12 25 -0.28 26 0.37 27 0.37 28 0.71 29 0.63 3 -0.08 30 0.54 31 0.64 32 0.14 33 0.72 34 -0.11 35 0.62 36 0.03 37 0.46 38 0.02 39 0.71 4 -0.57 40 0.28 45 0.37 48 0.5 49 0.4 5 -0.65 50 0.15 51 0.15 55 0.4 56 0.4 57 0.5 6 -0.57 7 -0.57 8 -0.22 9 -0.57 > 10.6 > 20 1 10 acceptor 1 11 acceptor 1 13 donor 1 14 donor 1 16 acceptor 1 20 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 acceptor 3 10 11 39 anion 3 14 17 31 cation 3 18 20 37 cation 3 5 6 28 anion 4 12 21 22 23 rings 5 14 15 17 31 33 rings 5 3 18 32 34 37 rings 6 1 12 21 24 25 26 rings 6 15 19 33 35 36 38 rings > 40 > 2 > 0 > 0 > 1 > 0 > 1 > 84 > 036AA58300000001 > 114.6115 > 102.033 > 10168742 298 16153709843391774267 10533779 47 18337402617023276443 11409948 35 18408321065253706703 11456790 92 18060424634037676913 11578821 258 9006796272000908755 117089 54 18125728890251045270 13008946 282 17131544063338841025 13553644 42 18115019698314399091 13782708 43 18334296448406821517 13811026 1 18334013886787592546 14202775 3 17969509376845558915 14664723 55 11602821272348710311 15347590 135 17988912359423377538 15475509 35 18341610439169186808 16728300 4 18198901422805357934 19301679 30 18342742867109710964 19841028 212 18410014312358907690 2026 5 18114456773624360187 23729417 116 10742840425996596600 24771293 8 13038903348231696961 4258327 124 10953460739441393265 439807 62 18186802499737580280 45270241 37 18115315617002623420 9831232 110 18186519895353302470 > 742.95 31.89 4.68 1.75 56.94 1.75 0.29 30.87 8.15 -8.44 0.9 -3.13 0.08 1.46 > 1582.847 > 416.6 > 2 5 10 $$$$