60183917 -OEChem-04162414483D 81 85 0 1 0 0 0 0 0999 V2000 0.0700 -1.4563 -0.6220 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7367 2.1474 0.7271 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6499 0.8749 4.1960 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3196 -1.5808 0.8078 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5526 -3.2328 -0.2457 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9793 0.1116 1.5378 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5391 2.2814 0.9786 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3254 -3.6403 0.3877 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1516 -2.0373 0.5215 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8082 -2.5494 -0.0587 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9570 -0.9502 1.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2790 -0.1866 2.1280 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1046 -3.1939 0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9965 -3.2051 1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5189 1.6147 0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8224 1.3304 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0198 1.3768 -0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2886 1.9539 -1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1620 -1.3339 -2.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7699 0.6849 -2.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5638 2.5002 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3874 -0.5857 -2.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6462 0.8581 3.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3386 -0.2621 1.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6682 2.7458 2.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2645 2.0741 -2.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9097 1.3163 -2.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7692 3.1455 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1687 -1.1858 -3.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3508 -5.0128 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4986 -2.8573 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 2.7166 -1.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7226 3.2418 -0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6719 0.6991 -3.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3023 -0.5519 -4.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4469 -0.7576 0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0335 -0.2494 1.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9839 -0.4440 -0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1570 0.5722 1.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1074 0.3777 -0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6941 0.8857 0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8951 1.7643 0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7075 -1.5918 -0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0246 -3.2927 -0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9744 -0.4831 1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9754 -1.3796 2.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 -1.1550 2.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3479 -2.4741 1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3797 -4.0473 1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5952 -3.6125 1.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0287 -2.9005 1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0347 -4.0161 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7229 -0.7833 -2.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0787 -2.3240 -2.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5969 0.5857 3.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7567 1.8723 2.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6090 0.7124 0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0202 -0.8996 0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2606 -0.6913 1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0632 2.0925 2.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7104 2.7186 2.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 3.7775 2.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0877 1.6726 -3.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2148 2.2990 -2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9693 3.5601 1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8971 -2.1617 -3.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1661 -5.7045 0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3140 -5.2543 -0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5650 -5.1202 -0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2292 2.8052 -2.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6698 3.7359 -0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5516 1.1965 -3.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8927 -1.0346 -4.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9291 1.5295 4.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6183 -0.4905 2.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5264 -0.8158 -1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6055 0.9608 2.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5144 0.6178 -1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8756 2.3596 -0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9370 2.4699 1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8061 1.1578 0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 19 1 0 0 0 0 2 16 2 0 0 0 0 3 23 1 0 0 0 0 3 74 1 0 0 0 0 4 31 1 0 0 0 0 4 36 1 0 0 0 0 5 31 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 15 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 43 1 0 0 0 0 10 13 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 26 2 0 0 0 0 19 22 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 22 1 0 0 0 0 20 27 2 0 0 0 0 21 28 2 0 0 0 0 22 29 2 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 32 1 0 0 0 0 26 63 1 0 0 0 0 27 34 1 0 0 0 0 27 64 1 0 0 0 0 28 33 1 0 0 0 0 28 65 1 0 0 0 0 29 35 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 32 33 2 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 34 35 2 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 75 1 0 0 0 0 38 40 2 0 0 0 0 38 76 1 0 0 0 0 39 41 2 0 0 0 0 39 77 1 0 0 0 0 40 41 1 0 0 0 0 40 78 1 0 0 0 0 41 42 1 0 0 0 0 42 79 1 0 0 0 0 42 80 1 0 0 0 0 42 81 1 0 0 0 0 M END > 60183917 > 1 > 1 2 24 5 86 40 88 9 89 69 57 56 45 3 22 49 84 85 75 15 41 90 60 68 28 26 63 12 91 39 94 36 21 54 59 55 83 51 32 81 47 72 14 35 92 61 70 76 7 16 50 80 29 62 10 65 31 8 6 87 74 67 4 82 27 19 20 23 17 33 38 73 25 48 30 77 93 52 71 43 79 34 42 58 53 11 13 44 37 18 64 66 46 78 > 51 1 -0.56 10 0.28 11 0.3 12 0.3 13 0.3 15 -0.24 16 0.71 17 -0.05 19 0.42 2 -0.57 20 0.05 21 -0.15 22 -0.14 23 0.28 25 0.26 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.3 31 0.78 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.08 37 -0.15 38 -0.15 39 -0.15 4 -0.23 40 -0.15 41 -0.14 42 0.14 5 -0.57 6 -0.66 63 0.15 64 0.15 65 0.15 66 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.4 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.66 > 8.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 7 cation 5 7 15 17 18 21 rings 6 18 21 26 28 32 33 rings 6 20 22 27 29 34 35 rings 6 36 37 38 39 40 41 rings > 42 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396556D00000001 > 129.5565 > 50.837 > 10032420 55 17627543482217656837 11135609 12 17604150307591151005 11421498 54 16445331232775725741 11513181 2 18198039414053236982 11578080 2 16845301573991713486 12156800 1 18409177610460021070 12422481 6 18261660511231415457 12633046 712 16516815943455445283 12633257 1 18340198682933623865 13165054 342 18189618422600795892 133893 2 15936422143211522878 13726171 33 17903391373498601061 14004853 49 18189916235306182793 20764821 26 18261385681080833911 22223350 30 18339378430021995651 24941158 1 16629395835901571588 3052486 1 18190755304116054519 392239 28 18126259987813785203 513532 50 17846222133156988703 550186 7 16755511327289238296 > 820.05 10.27 4.67 3.71 10.8 4.16 -1.15 -2.42 4.18 2.34 0.2 -6.55 -1.24 0.39 > 1772.842 > 450.5 > 2 5 10 $$$$