51546391 -OEChem-04262423243D 74 76 0 1 0 0 0 0 0999 V2000 -1.6836 0.0522 -0.8955 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0356 0.5565 -0.5084 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1000 -0.6749 0.8089 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4576 1.6128 0.1293 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4060 2.2564 -1.3525 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9001 -0.8440 0.3849 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8122 0.2568 1.0185 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4995 -2.7935 -0.3369 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3664 -2.2748 0.0595 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1819 1.8901 -0.4703 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3121 3.4368 -0.2465 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2781 -0.9691 1.8931 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5592 -0.5264 -0.2272 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3555 -1.9635 -0.7261 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6566 0.3551 -0.5242 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9664 -0.2579 -0.0202 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1513 -1.6962 -0.5217 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9396 -2.5666 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6901 0.4495 0.0363 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0082 1.4216 0.2753 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8759 1.0737 -0.7068 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3470 0.2126 1.1784 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0610 -0.3372 1.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7720 1.1403 0.5659 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6044 -3.9582 -1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3560 0.5538 2.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3571 2.4952 0.1438 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3524 2.2979 -1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7879 -4.8267 -0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0243 3.2845 -0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 0.2027 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2179 1.1037 -0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8274 -0.9633 0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7031 -0.5385 0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2988 -1.9179 -1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7209 0.5782 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9427 -0.2752 1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2845 -1.6841 -1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1054 -3.5730 -0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8615 -2.6729 0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2427 1.2004 0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6608 2.2249 0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2240 0.3854 -1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3592 -2.2511 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2668 -1.2599 2.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6140 0.3787 2.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1726 -1.7593 -0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4806 -3.2324 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1206 1.3309 1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4152 1.4517 1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7323 -3.6522 -2.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7065 -4.5814 -1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5531 -0.3178 2.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9957 1.3685 2.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3224 0.8451 1.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3492 1.3122 -1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9026 2.9162 0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0816 2.8656 -0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1011 -1.5920 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8372 2.1493 -1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9793 3.1914 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6901 -5.1869 0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7295 -4.2729 -0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8523 -5.6990 -1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6777 3.9137 -0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0069 3.6720 -1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3775 3.4246 -1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1080 0.9932 -1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6818 3.5955 0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7289 4.3394 -0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2859 -1.8938 0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7046 -0.9697 -0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8295 -1.8092 2.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9108 -0.1849 2.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 16 1 0 0 0 0 2 24 1 0 0 0 0 3 19 1 0 0 0 0 3 23 1 0 0 0 0 4 15 1 0 0 0 0 4 50 1 0 0 0 0 5 21 1 0 0 0 0 5 58 1 0 0 0 0 6 22 1 0 0 0 0 6 59 1 0 0 0 0 7 24 1 0 0 0 0 7 31 1 0 0 0 0 8 14 1 0 0 0 0 8 25 1 0 0 0 0 8 44 1 0 0 0 0 9 17 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 20 1 0 0 0 0 10 30 1 0 0 0 0 10 56 1 0 0 0 0 11 27 1 0 0 0 0 11 69 1 0 0 0 0 11 70 1 0 0 0 0 12 33 1 0 0 0 0 12 73 1 0 0 0 0 12 74 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 27 1 0 0 0 0 24 49 1 0 0 0 0 25 29 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 32 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 68 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 M END > 51546391 > 1 > 1 28 55 54 44 24 10 32 14 29 51 52 27 31 48 8 56 12 19 11 50 39 30 34 9 26 47 13 42 45 25 23 43 53 38 49 36 16 15 41 5 3 6 21 40 22 18 35 20 37 46 17 33 4 2 7 > 42 1 -0.56 10 -0.9 11 -0.99 12 -0.99 13 0.28 14 0.27 15 0.28 16 0.28 17 0.27 19 0.56 2 -0.56 20 0.27 21 0.28 22 0.28 23 0.28 24 0.56 25 0.27 27 0.27 28 0.14 3 -0.56 30 0.27 31 -0.06 32 -0.29 33 0.41 4 -0.68 44 0.36 47 0.36 48 0.36 5 -0.68 50 0.4 56 0.36 58 0.4 59 0.4 6 -0.68 68 0.15 69 0.36 7 -0.36 70 0.36 73 0.36 74 0.36 8 -0.9 9 -0.99 > 11.2 > 23 1 1 acceptor 1 10 cation 1 10 donor 1 11 cation 1 11 donor 1 12 cation 1 12 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 6 13 14 15 16 17 18 rings 6 3 19 20 21 22 23 rings 6 7 24 27 28 31 32 rings > 33 > 11 > 0 > 0 > 0 > 0 > 1 > 1 > 0312891700000001 > 68.9984 > 116.832 > 10 15 18186527604914563337 10835480 77 18263923238260150493 12107183 9 18410285905427922474 12403259 415 18336558109987313039 12422481 6 18113901584734338988 13583140 156 17241308227418469654 13782708 43 13407335354347140880 14117953 113 18340484453225705676 14790565 3 18339644541583398111 15183329 4 13182749112592303820 17913733 40 18343025458630121507 17980427 23 17676213476918356765 21033648 29 18341600517162074849 21236236 1 18198907100594510399 21859007 373 18188769418644488284 22223350 30 18128529568882071640 23559900 14 17751657446447602415 2838139 119 18410290324284449629 3178227 256 18409738352526244512 335352 9 18411979153371322132 3680242 22 18409728461606496978 4058900 60 18270408174650623987 4073 2 17749396957255584049 4093350 32 16773527559860168598 5104073 3 18269264837551249178 5969126 39 10809335667933691083 59755656 520 18130794472978287799 6086070 43 17275099574610904434 > 613.13 18.21 4.31 1.35 7.06 3.67 -0.58 -10.37 -5.64 -2.79 2.08 -1.08 -0.04 -0.62 > 1251.249 > 350.2 > 2 5 10 $$$$