44500855 -OEChem-05102419023D 89 91 0 1 0 0 0 0 0999 V2000 0.7175 -1.2284 3.7531 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6664 0.8833 0.0449 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6984 2.2437 -3.8073 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6918 -3.2689 -1.8745 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5183 0.2476 -3.1449 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1654 -1.1634 3.8299 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0741 -2.4989 3.4736 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4017 0.7082 8.9326 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 -0.9208 -1.6485 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -0.0279 2.6425 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.8191 -2.2614 -5.9409 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5305 -1.5433 0.2106 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2730 -0.2562 0.6627 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1523 -1.5278 -1.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 -0.1052 2.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3953 -2.7832 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2782 -1.1772 -0.7552 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4102 2.0924 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2083 2.9718 -1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4270 -0.2455 -2.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2530 3.3783 -1.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3143 -2.0646 -1.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4884 4.2255 -2.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8955 0.1406 -0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0875 3.5381 -3.7908 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3608 -0.0959 -3.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5990 1.3748 2.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 1.1857 -4.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0822 -0.6474 5.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2202 -1.2408 -4.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6046 4.3577 -4.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9994 1.2987 -5.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2136 -1.1111 -5.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6074 0.1551 -5.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8433 0.2193 6.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1773 -1.0586 5.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3447 0.6747 7.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6760 -0.6032 6.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9151 0.2635 7.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8532 -2.1384 -6.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4093 -3.5828 -5.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5710 1.5921 9.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3416 -1.6738 0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3138 -0.3198 0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9571 -1.0464 -1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0824 -2.5594 -1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7699 -0.9423 2.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7981 0.7870 2.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8399 -3.6994 0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3002 -2.7758 -0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7085 -2.8460 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9778 -1.7388 0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0898 2.6219 1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4818 1.8791 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8326 3.8684 -0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5536 2.4107 -1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5826 3.9537 -0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8915 2.4894 -1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1083 -2.3290 -0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7901 -1.5961 -2.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5603 4.4621 -2.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0442 5.1800 -2.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4646 0.6586 -1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -0.0448 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1319 0.8267 0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0065 3.4779 -3.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8052 1.8632 1.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1391 1.9483 3.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5462 1.3951 3.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1295 -2.2112 -4.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3471 3.8871 -5.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1873 5.3693 -4.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6979 4.4292 -4.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3123 2.2621 -5.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3831 -3.8159 -2.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3737 0.3069 -6.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8265 0.5525 5.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7884 -1.7299 5.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9877 1.3459 7.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6582 -0.9261 7.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7194 -1.5897 -6.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4727 -1.6393 -7.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2239 -3.1181 -7.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3522 -3.7630 -5.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5859 -3.7208 -4.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9749 -4.3697 -6.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1140 1.8450 10.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3941 2.5309 9.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3619 1.1059 9.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 10 1 0 0 0 0 1 29 1 0 0 0 0 2 13 1 0 0 0 0 2 18 1 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 4 22 1 0 0 0 0 4 75 1 0 0 0 0 5 20 2 0 0 0 0 8 39 1 0 0 0 0 8 42 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 9 20 1 0 0 0 0 10 15 1 0 0 0 0 10 27 1 0 0 0 0 11 33 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 22 1 0 0 0 0 17 24 1 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 21 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 25 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 31 1 0 0 0 0 25 66 1 0 0 0 0 26 28 2 0 0 0 0 26 30 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 32 1 0 0 0 0 29 35 2 0 0 0 0 29 36 1 0 0 0 0 30 33 2 0 0 0 0 30 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 32 34 2 0 0 0 0 32 74 1 0 0 0 0 33 34 1 0 0 0 0 34 76 1 0 0 0 0 35 37 1 0 0 0 0 35 77 1 0 0 0 0 36 38 2 0 0 0 0 36 78 1 0 0 0 0 37 39 2 0 0 0 0 37 79 1 0 0 0 0 38 39 1 0 0 0 0 38 80 1 0 0 0 0 40 81 1 0 0 0 0 40 82 1 0 0 0 0 40 83 1 0 0 0 0 41 84 1 0 0 0 0 41 85 1 0 0 0 0 41 86 1 0 0 0 0 42 87 1 0 0 0 0 42 88 1 0 0 0 0 42 89 1 0 0 0 0 M END > 44500855 > 1.2 > 2 67 69 58 1 65 66 21 41 62 43 61 38 63 68 39 42 20 52 18 64 17 59 10 54 60 45 22 56 25 46 34 31 33 53 14 8 28 6 44 13 51 35 55 57 49 12 48 30 5 37 29 15 27 32 24 19 9 3 16 36 26 23 47 4 40 7 11 50 > 43 1 1.45 10 -0.85 11 -0.84 13 0.28 14 0.3 15 0.36 17 0.3 18 0.28 2 -0.56 20 0.54 22 0.28 25 0.28 26 0.09 27 0.36 28 0.08 29 -0.01 3 -0.36 30 -0.15 32 -0.15 33 0.1 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.08 4 -0.68 40 0.37 41 0.37 42 0.28 5 -0.57 6 -0.65 7 -0.65 70 0.15 74 0.15 75 0.4 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.36 80 0.15 9 -0.66 > 10.2 > 11 1 11 cation 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 26 28 30 32 33 34 rings 6 29 35 36 37 38 39 rings > 42 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 02A7077700000002 > 144.5352 > 55.849 > 10290309 65 15682428403044082978 11756154 5 15666940622030236015 12422481 6 15759286528729597710 12522641 33 11015101903614352663 13726171 33 15682427260582931421 13782708 43 14650546373782165475 14068700 675 15443461490275778079 14856354 85 15812745750550913303 15064986 96 16255802898773949869 15183329 4 14103643126531522707 15274700 242 14879082176397048355 15276724 80 15387430532332618209 15320295 40 11684401448674327066 15484559 13 15410890730736089333 15876981 60 15810779763889124084 16067689 68 14658695967068057555 18603816 31 12380193916644389648 18608769 82 15814433522621850747 21756936 100 15384333152200230894 23559900 14 12377374798452794731 23576562 1 9859329399832718067 249057 25 15226455179790413290 392239 28 16243975254746702117 44802255 64 15103989698104739626 45266715 3 7987023808371685165 469060 322 14868693853083178256 > 812.16 20.8 4.31 2.55 42.46 3.31 -1.74 0.41 12.08 -8.31 0.2 -2.06 -1.86 2.2 > 1659.244 > 472 > 2 5 10 $$$$