2832141 -OEChem-05092400333D 78 86 0 0 0 0 0 0 0999 V2000 7.2318 1.9664 -0.0137 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9244 2.1677 1.1131 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4635 -1.2949 -0.1306 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8993 -1.2356 -0.0395 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7604 -3.3884 -0.8154 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5758 -3.2700 0.5461 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1751 -0.0319 -0.8162 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2273 -0.0811 0.5160 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4896 -2.7590 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7633 -2.0027 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8912 -2.5142 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7922 -1.3885 -0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2118 -3.2680 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5773 -1.7073 -0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9526 -2.7044 -0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9553 -2.0368 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0698 -4.0395 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2816 -4.3129 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8357 -0.4631 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3069 -1.5359 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0930 -0.9143 -0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2225 -3.1406 -1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2851 -2.2288 -1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4963 2.0014 -0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3779 -2.3851 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5423 -0.2016 0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4126 2.0120 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9001 -0.5733 0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1851 1.3118 -0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6409 2.6890 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8144 1.8046 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6847 -1.9000 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8491 0.2833 0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1062 1.4126 0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2167 1.9790 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7403 2.6246 -1.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6599 1.2129 0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1604 1.3780 1.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8934 3.3228 -0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7710 1.1960 2.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9484 3.2899 -1.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5807 2.7119 1.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1619 2.0273 -1.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8695 1.7561 0.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9251 2.3708 -1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1500 1.3672 2.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1054 1.4112 2.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3133 2.0769 2.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8814 2.4164 -2.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2605 2.5880 -2.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8689 -0.7053 -0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0061 -0.4681 0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9360 -0.2553 -0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7858 -4.8521 0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5979 -5.3109 0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6107 0.5332 -0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3819 -4.1600 -1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2691 -2.5649 -1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0607 -0.4206 -1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2165 -3.4276 -0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7305 0.4824 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5121 -2.5693 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9489 1.3246 1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9491 -0.7671 0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0110 2.6051 -2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2296 0.8481 1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8308 3.8488 -1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2242 0.8928 2.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5315 3.2262 1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1561 3.7842 -2.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0862 1.9060 -1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9468 1.8840 1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0035 2.5108 -1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6671 1.1982 3.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8980 0.9172 3.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0486 2.1023 3.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3649 2.5859 -3.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8201 2.8910 -3.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 2 0 0 0 0 2 37 2 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 52 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 4 53 1 0 0 0 0 5 11 2 0 0 0 0 5 15 1 0 0 0 0 6 13 1 0 0 0 0 6 16 2 0 0 0 0 7 21 1 0 0 0 0 7 29 1 0 0 0 0 7 59 1 0 0 0 0 8 28 1 0 0 0 0 8 37 1 0 0 0 0 8 64 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 9 17 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 12 15 2 0 0 0 0 12 19 1 0 0 0 0 13 18 1 0 0 0 0 14 51 1 0 0 0 0 15 22 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 19 21 2 0 0 0 0 19 56 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 24 27 1 0 0 0 0 24 29 1 0 0 0 0 24 36 2 0 0 0 0 25 32 1 0 0 0 0 25 60 1 0 0 0 0 26 33 2 0 0 0 0 26 61 1 0 0 0 0 27 30 1 0 0 0 0 27 38 2 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 30 39 1 0 0 0 0 30 42 2 0 0 0 0 31 34 1 0 0 0 0 31 35 1 0 0 0 0 31 43 2 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 37 1 0 0 0 0 34 40 2 0 0 0 0 35 44 1 0 0 0 0 35 45 2 0 0 0 0 36 41 1 0 0 0 0 36 65 1 0 0 0 0 38 47 1 0 0 0 0 38 66 1 0 0 0 0 39 41 2 0 0 0 0 39 67 1 0 0 0 0 40 46 1 0 0 0 0 40 68 1 0 0 0 0 41 70 1 0 0 0 0 42 48 1 0 0 0 0 42 69 1 0 0 0 0 43 49 1 0 0 0 0 43 71 1 0 0 0 0 44 46 2 0 0 0 0 44 72 1 0 0 0 0 45 50 1 0 0 0 0 45 73 1 0 0 0 0 46 74 1 0 0 0 0 47 48 2 0 0 0 0 47 75 1 0 0 0 0 48 76 1 0 0 0 0 49 50 2 0 0 0 0 49 77 1 0 0 0 0 50 78 1 0 0 0 0 M END > 2832141 > 1.2 > 1 49 29 2 10 20 53 56 16 43 51 61 25 38 42 39 21 22 59 8 33 41 66 46 48 26 30 62 4 60 47 15 40 50 44 28 12 37 35 45 27 52 58 11 34 5 32 64 24 13 14 19 23 31 17 63 18 7 65 3 55 36 6 57 9 54 > 74 1 -0.57 10 -0.15 11 0.13 12 -0.15 13 0.23 14 -0.15 15 0.23 16 0.13 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.05 21 0.12 22 -0.15 23 -0.15 24 0.09 25 -0.15 26 -0.15 28 0.12 29 0.54 3 0.03 32 -0.15 33 -0.15 34 0.09 36 -0.15 37 0.54 38 -0.15 39 -0.15 4 0.03 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 -0.15 46 -0.15 47 -0.15 48 -0.15 49 -0.15 5 -0.57 50 -0.15 51 0.15 52 0.27 53 0.27 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.37 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 64 0.37 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.55 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.55 9 0.05 > 8 > 17 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 7 donor 1 8 donor 3 3 5 11 cation 3 4 6 16 cation 5 3 5 11 12 15 rings 5 4 6 10 13 16 rings 6 12 15 19 21 22 23 rings 6 20 25 26 28 32 33 rings 6 24 27 30 36 39 41 rings 6 27 30 38 42 47 48 rings 6 31 34 35 40 44 46 rings 6 31 35 43 45 49 50 rings 6 9 10 13 14 17 18 rings > 50 > 0 > 0 > 0 > 0 > 0 > 1 > 52 > 002B370D00000001 > 161.7605 > 86.548 > 10029044 110 18411985762635179946 10168742 298 12319732575149212777 10533779 1 18413108377234665968 10533779 47 15213010554339895466 11421887 21 18129957701948779320 11421887 45 18340761641598824832 12098696 120 18260839155588994815 12559415 141 10375576127832564941 12559415 43 18114463367216408781 13553643 46 18040712606454169324 14202775 3 10159694690608835589 20105231 36 9799695900214054406 21362267 2 18261106319391544047 2835820 83 9151176437091236186 2851757 41 9655576318375884109 44280117 145 18198344146942831583 44389302 135 12251905902250781465 4516262 110 18337391540102815463 > 987.35 70.6 5.48 1.99 34.41 3.04 0.14 -105.09 4.98 -6.78 -1.26 0.05 -2.07 4.96 > 2272.057 > 509.4 > 2 5 10 $$$$