356604 -OEChem-05072414423D 58 61 0 1 0 0 0 0 0999 V2000 0.0010 1.1871 -2.1859 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6179 1.4177 -0.0925 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6163 1.4204 -0.0927 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5839 1.2958 -2.1547 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5826 1.2962 -2.1549 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 0.1257 1.6666 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0009 2.9592 1.3502 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4936 -1.5433 -0.8219 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4954 -1.5420 -0.8219 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2723 1.3350 -0.1256 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2708 1.3358 -0.1259 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2770 0.1694 0.9279 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2765 0.1705 0.9278 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0008 1.2557 -0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2166 2.7393 0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2144 2.7403 0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5465 1.3456 -0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5451 1.3466 -0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 -1.2016 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -1.2002 0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -0.5630 2.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 4.2926 1.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4836 -2.0075 1.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4849 -2.0052 1.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9239 -3.2434 0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9268 -3.2407 0.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9377 -2.7521 -1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9411 -2.7501 -1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8990 1.4351 -0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8975 1.4391 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6499 -3.6305 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6539 -3.6278 -0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0295 0.4869 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0287 0.4889 1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0850 2.8641 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2987 3.5195 -0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2954 3.5203 -0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0832 2.8660 1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8742 -0.2812 3.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8739 -0.2819 3.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 -1.6511 2.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8772 4.4279 2.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 5.0855 1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8795 4.4272 2.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7013 -1.6990 2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7020 -1.6964 2.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4809 -3.9033 1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4841 -3.9000 1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6969 -3.0065 -2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7012 -3.0046 -2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6647 1.4971 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9867 2.3107 -1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0502 0.5130 -1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6630 1.5024 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0499 0.5168 -1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9841 2.3144 -1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9832 -4.5893 -0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9884 -4.5861 -0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 17 1 0 0 0 0 2 29 1 0 0 0 0 3 18 1 0 0 0 0 3 30 1 0 0 0 0 4 17 2 0 0 0 0 5 18 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 21 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 22 1 0 0 0 0 8 19 1 0 0 0 0 8 27 2 0 0 0 0 9 20 1 0 0 0 0 9 28 2 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 33 1 0 0 0 0 13 20 1 0 0 0 0 13 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 31 2 0 0 0 0 25 47 1 0 0 0 0 26 32 2 0 0 0 0 26 48 1 0 0 0 0 27 31 1 0 0 0 0 27 49 1 0 0 0 0 28 32 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > 356604 > 1 > 4 3 62 54 63 32 17 49 57 28 64 40 9 58 16 19 43 56 65 13 51 29 8 48 18 53 46 15 5 60 24 42 41 20 50 37 27 22 39 6 38 66 21 52 7 35 12 10 47 31 26 34 14 2 30 11 36 1 23 25 > 40 1 -0.57 10 0.12 11 0.12 12 0.41 13 0.41 14 0.45 15 0.27 16 0.27 17 0.66 18 0.66 19 0.17 2 -0.43 20 0.17 21 0.27 22 0.27 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.16 28 0.16 29 0.28 3 -0.43 30 0.28 31 -0.15 32 -0.15 4 -0.57 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 57 0.15 58 0.15 6 -0.81 7 -0.81 8 -0.62 9 -0.62 > 7.2 > 11 1 1 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 8 acceptor 1 9 acceptor 6 6 10 11 12 13 14 rings 6 7 10 11 14 15 16 rings 6 8 19 23 25 27 31 rings 6 9 20 24 26 28 32 rings > 32 > 0 > 4 > 0 > 0 > 0 > 1 > 1 > 000570FC00000004 > 109.5621 > 57.533 > 10675989 125 17980190886293506037 10863032 1 18409167714074499485 1100329 8 18265890259860657087 11578080 2 17916009347537163449 12788726 201 17986392183260328080 13140716 1 18339911667591396098 13149001 5 18189881042327893423 133893 2 15882070719060004763 14955137 171 17041511322613138160 15209289 33 17910972549163395970 15219462 58 17131834222870948162 16945 1 18408040714656763084 17492 54 17681571241702264839 17980427 23 17241885578999089444 19591789 44 18051413160767944072 20600515 1 17613109085183643576 20691752 17 16732702735811756455 20905425 154 18189048853601429498 229495 10 17972068987287743073 23419403 2 17609535698300598169 23559900 14 18338508622240832842 3027735 51 18190472729881235170 3060560 45 17472404934407294739 3380486 145 18337126647208059081 3380486 77 17322072699328418411 35225 105 16555961618850906723 394222 165 14903903827245404131 5265222 85 16754108831974531654 5845 1 12731496810254131281 6669772 16 18040995090262793251 70251023 43 17769366459401746799 > 609.27 5.98 5.2 2.01 0 1.35 0.38 0.59 -1.92 0 1 0 -0.44 0 > 1323.488 > 323.4 > 2 5 10 $$$$