44144200 -OEChem-05092423393D 67 72 0 0 0 0 0 0 0999 V2000 1.5835 -3.0076 0.2347 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3916 -3.4090 1.6144 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2117 -3.8597 -0.8779 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2972 0.8949 -0.6135 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9334 0.4638 -1.8142 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9176 3.3746 1.4375 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8310 -0.4442 0.0956 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1178 0.8804 0.4594 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7047 -0.4461 0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0572 -0.0386 -0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8041 -1.4566 1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6441 0.5065 -0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3946 -0.9034 1.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0981 -1.0263 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4359 -0.4032 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1193 0.0553 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6879 -1.5662 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7044 -1.5132 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7923 0.8014 -0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3673 -0.3213 -0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6002 0.8434 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 -2.6716 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8065 0.5995 1.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3792 0.5139 -1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7404 -1.3856 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8398 -0.2187 -0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1226 -1.1848 -0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1718 -3.7457 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7538 1.6025 0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3263 1.5168 -1.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0137 2.0612 -0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0155 -2.2518 -0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5400 -3.5316 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7563 0.1000 -0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7314 2.1836 0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7123 3.2862 0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3923 4.2685 -0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3330 5.0080 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0811 4.4248 1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7782 0.4447 1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6436 0.7344 -1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0130 -0.9042 -1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7479 -2.3834 0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2314 -1.7191 2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2071 0.6856 -1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6924 1.4671 -0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4184 -0.0638 2.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7846 -1.6898 1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4106 -1.6167 1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1027 -1.7307 -0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1807 -2.5155 0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3397 1.7329 -0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0639 1.8049 -0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6114 0.2525 2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8601 0.0922 -2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8087 -4.7477 0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2886 2.0267 1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5305 1.8723 -2.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7515 2.8418 -0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0873 -2.1001 -0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2343 -4.3602 0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9234 0.5303 1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3314 2.2224 -0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4033 2.3083 1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8618 4.4324 -1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8171 5.8591 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3777 4.6270 2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 18 1 0 0 0 0 1 22 1 0 0 0 0 4 26 2 0 0 0 0 5 34 2 0 0 0 0 6 36 1 0 0 0 0 6 39 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 8 62 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 40 1 0 0 0 0 10 12 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 13 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 16 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 26 1 0 0 0 0 21 53 1 0 0 0 0 22 25 1 0 0 0 0 22 28 2 0 0 0 0 23 29 1 0 0 0 0 23 54 1 0 0 0 0 24 30 2 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 32 1 0 0 0 0 27 34 1 0 0 0 0 28 33 1 0 0 0 0 28 56 1 0 0 0 0 29 31 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 65 1 0 0 0 0 38 39 2 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 M END > 44144200 > 1.2 > 1 26 47 25 54 39 51 32 7 48 14 36 52 31 49 4 34 10 42 17 38 8 33 22 50 44 23 28 18 3 46 29 53 13 16 15 11 55 43 30 12 9 24 56 41 20 19 35 5 45 37 6 40 2 21 27 > 51 1 1.32 12 0.37 13 0.37 14 0.14 15 0.1 16 -0.14 17 -0.15 18 -0.01 19 -0.15 2 -0.65 20 0.09 21 -0.15 22 -0.01 23 -0.15 24 -0.15 25 0.09 26 0.4 27 0.09 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.54 35 0.48 36 -0.04 37 -0.15 38 -0.15 39 -0.01 4 -0.57 5 -0.57 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.28 60 0.15 61 0.15 62 0.37 65 0.15 66 0.15 67 0.15 7 -0.84 8 -0.73 > 8.2 > 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 5 6 36 37 38 39 rings 6 1 18 20 22 25 26 rings 6 15 17 18 19 20 21 rings 6 16 23 24 29 30 31 rings 6 22 25 27 28 32 33 rings 6 7 9 10 11 12 13 rings > 39 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02A1964800000001 > 101.323 > 66.02 > 10165383 225 18261398897475997212 10411042 1 18122908617451459670 10835480 77 18409166632391613521 11181472 205 17987526910115858529 11211813 74 18409445874085966189 11374522 174 17899989510772250772 11578821 258 18340769240182195385 12522641 24 18410292484721649266 12758862 11 18187365416439156425 12925494 130 18124594438789587432 13165053 371 18408886213587416109 14400156 413 18410847750937166013 14675020 138 16298382457111485523 15131766 46 17985535895841936773 15276724 80 18411980222845292917 15840311 113 18411140225134360775 15890870 6 18338238293242643596 16120349 18 18412260632205208145 19315958 150 18408044026856594561 20156587 191 18262227838574929437 21033648 29 17894630396413146475 21792934 111 18336820910425323146 3633792 109 18342461460467517593 4073 2 18334579101059327691 4625314 4 18412546522292878407 4760202 170 18343575261995423233 5109719 28 18335419079759201024 > 767.14 29.22 5.44 1.16 77 3.95 -0.04 18.41 1.97 -15.54 -1.08 0.88 0.24 1.77 > 1686.615 > 413.2 > 2 5 10 $$$$