45487435 -OEChem-04192421343D 57 60 0 0 0 0 0 0 0999 V2000 -0.8304 4.0584 0.0878 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8028 3.7642 1.6399 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.0093 -1.6368 0.2658 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3640 -0.7045 0.0883 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5051 0.8022 -0.5667 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4097 -1.2960 0.0935 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2760 -2.5799 -0.8842 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5719 3.2518 -0.8833 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4426 0.2009 0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7923 -1.8758 -0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5701 -0.5996 1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9539 -2.5654 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0770 -0.2020 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9037 1.1052 -0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9658 -1.0078 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6088 1.5554 -0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7129 -0.4631 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3851 2.9530 -1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7513 -0.8539 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7216 -1.9648 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9097 3.6538 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9969 -2.2987 1.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1482 -3.5779 -0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8992 -3.3304 1.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1985 3.2303 0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8840 3.0098 -0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4902 -3.9874 0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7629 -4.2606 -1.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4829 3.0745 1.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8151 2.5451 -1.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0849 0.9444 1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8294 0.7253 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1109 -1.5365 -1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9832 -2.6012 -0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4240 0.0545 1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2546 -1.0385 2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6345 -3.0161 0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3521 -3.3664 -0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7447 1.7618 -0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0745 -2.0275 0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3131 3.3734 -1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6725 2.9591 -2.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2227 -2.2939 0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8919 -0.5196 -1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9821 0.0018 0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5308 -1.7794 2.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1413 -3.6218 2.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1955 -4.7937 0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5110 -5.3258 -1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3989 -3.8308 -2.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8517 -4.1500 -1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2888 2.7796 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4063 2.3038 2.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7832 4.0137 1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6389 3.2543 -1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3059 2.4443 -2.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2333 1.5677 -1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 2 25 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 16 2 0 0 0 0 5 17 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 6 43 1 0 0 0 0 7 20 1 0 0 0 0 7 23 2 0 0 0 0 8 21 2 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 2 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 24 27 2 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > 45487435 > 1.4 > 1 11 91 92 76 15 86 103 24 47 39 98 5 41 97 59 52 94 73 23 60 83 7 44 19 2 48 89 67 43 82 90 46 96 99 87 56 40 80 22 32 100 84 65 6 79 54 64 21 102 81 66 30 69 50 13 70 34 88 95 77 33 16 74 49 78 85 29 31 28 68 101 38 3 35 27 104 18 61 55 8 62 58 93 20 14 51 42 75 37 4 63 57 9 53 45 12 71 17 25 72 10 26 36 > 36 1 -0.29 10 0.37 11 0.28 12 0.28 13 0.1 14 -0.15 15 -0.15 16 0.17 17 0.41 18 0.37 19 0.51 2 -0.08 20 0.17 21 0.43 22 -0.15 23 0.17 24 -0.15 25 -0.14 26 0.05 27 -0.15 28 0.14 29 0.18 3 -0.56 30 0.18 39 0.15 4 -0.84 40 0.15 43 0.4 46 0.15 47 0.15 48 0.15 5 -0.62 6 -0.87 7 -0.62 8 -0.57 9 0.37 > 8.2 > 11 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 cation 1 6 donor 1 7 acceptor 1 8 acceptor 5 2 8 21 25 26 rings 6 3 4 9 10 11 12 rings 6 5 13 14 15 16 17 rings 6 7 20 22 23 24 27 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02B6154B00000001 > 82.6193 > 55.823 > 10050765 1 18408322177740063085 1100329 8 18051130285569507281 11014199 57 18194966236588388360 12788726 201 17972608688367569099 13140716 1 18337948975033080109 13540713 4 18115571696180097141 13692114 37 17617934073178087595 13785724 45 18340775836327782409 14028597 1 17774727570687794344 14114211 68 18044400406929126468 14444916 359 18196645414589361112 14739800 52 17632014264717473809 15324884 4 17768498657191066178 15876981 60 17976272244389957358 15927050 60 18122912194198946239 16728300 4 17608890384255545528 17686467 74 18194671576769727786 1979834 28 18265889336036701888 20028762 73 17763178442383502639 20101258 96 18193562168623957273 21049683 271 18408892824121443374 22182313 1 17968358131644969485 22311459 1 18192150628097354869 22956985 138 18188475918349951930 23559900 14 18338221670874429107 255183 451 18341900657923975967 2818148 4 18269007405121622200 4144715 1 18334581252874301185 469060 322 17978524030875466450 5385378 56 18339929336912934409 6700243 42 17483986807979952150 70251023 43 18335425616920971747 > 594.31 13.46 7.33 1.45 20.2 1.54 -0.13 -14.38 -2.02 -11.92 -0.15 -1.71 0.01 1.19 > 1235.381 > 342.5 > 2 5 10 $$$$