60158464 -OEChem-04262412303D 71 78 0 1 0 0 0 0 0999 V2000 -0.4302 1.8599 -2.0524 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5997 -2.2528 1.9260 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4234 -1.1510 -3.1092 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6823 1.1233 -3.2769 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3393 3.0898 -2.0788 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7841 -1.5475 -0.9078 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2191 0.8156 -0.8885 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.3130 -0.6459 0.9463 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2560 -2.2147 -0.3240 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8007 -0.7450 0.7220 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3097 -0.5900 -0.7681 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2382 -2.1273 1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9111 -2.4528 0.2111 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0881 0.4240 1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3896 1.3276 0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3237 -2.2546 0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 -1.6409 -2.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8361 -2.5051 -1.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0666 0.6925 2.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2508 -1.5403 0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9252 0.3597 1.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0289 2.5031 0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5006 -1.0816 0.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2796 0.1181 1.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7045 1.8753 3.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9960 2.2239 -1.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6800 -2.1177 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1793 2.7760 2.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0898 -2.7084 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6475 -1.8234 0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1322 -0.6915 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2416 -3.4275 -0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1249 3.3114 -0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1018 1.4218 -1.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5017 -2.9937 -0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3598 3.5967 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3366 1.7069 -1.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1202 -0.0634 1.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5645 0.0051 -1.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4656 2.7943 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5403 1.2616 1.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9848 1.3301 -0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9727 1.9583 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0719 -0.8259 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 -2.9335 1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 -2.1219 2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8296 -3.4873 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5817 -3.5651 -1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6367 -2.2440 -2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3074 0.0080 3.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4021 1.1892 2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4515 3.1883 0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0306 0.7350 2.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8330 2.1011 4.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8991 -2.6499 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2433 -2.6422 -0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6826 3.6856 2.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1296 -3.0441 -0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6357 -1.4959 0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1529 -4.3331 -1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2842 3.9595 -0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0260 0.5710 -2.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3830 -3.5682 -0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4611 4.4450 0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2011 1.0914 -1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7902 -0.5929 2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5781 -0.4728 -2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4282 3.0195 0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5307 1.7508 2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3210 1.8727 -1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2994 2.9900 0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 1 26 1 0 0 0 0 2 16 2 0 0 0 0 3 17 2 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 16 1 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 22 2 0 0 0 0 17 18 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 25 1 0 0 0 0 19 50 1 0 0 0 0 20 23 1 0 0 0 0 20 29 2 0 0 0 0 21 24 2 0 0 0 0 21 51 1 0 0 0 0 22 28 1 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 30 2 0 0 0 0 24 53 1 0 0 0 0 25 28 2 0 0 0 0 25 54 1 0 0 0 0 26 33 2 0 0 0 0 26 34 1 0 0 0 0 27 31 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 29 32 1 0 0 0 0 29 58 1 0 0 0 0 30 35 1 0 0 0 0 30 59 1 0 0 0 0 31 38 2 0 0 0 0 31 39 1 0 0 0 0 32 35 2 0 0 0 0 32 60 1 0 0 0 0 33 36 1 0 0 0 0 33 61 1 0 0 0 0 34 37 2 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 36 40 2 0 0 0 0 36 64 1 0 0 0 0 37 40 1 0 0 0 0 37 65 1 0 0 0 0 38 41 1 0 0 0 0 38 66 1 0 0 0 0 39 42 2 0 0 0 0 39 67 1 0 0 0 0 40 68 1 0 0 0 0 41 43 2 0 0 0 0 41 69 1 0 0 0 0 42 43 1 0 0 0 0 42 70 1 0 0 0 0 43 71 1 0 0 0 0 M END > 60158464 > 1 > 1 40 11 51 33 45 4 15 34 48 36 42 44 54 28 25 29 50 30 49 52 55 46 53 26 31 32 38 47 20 8 18 43 9 14 24 41 12 17 2 21 22 19 23 13 27 39 5 3 7 35 37 10 6 16 > 61 1 1.45 10 0.4 11 0.66 13 0.36 14 -0.14 15 0.2 16 0.57 17 0.57 18 0.36 19 -0.15 2 -0.57 20 -0.15 21 -0.3 22 -0.15 24 -0.15 25 -0.15 26 -0.01 27 0.44 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.65 40 -0.15 41 -0.15 42 -0.15 43 -0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 57 0.15 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.69 70 0.15 71 0.15 8 0.05 9 -0.66 > 5.8 > 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 5 6 10 11 12 13 rings 5 7 10 11 14 15 rings 5 8 20 21 23 24 rings 6 14 15 19 22 25 28 rings 6 20 23 29 30 32 35 rings 6 26 33 34 36 37 40 rings 6 31 38 39 41 42 43 rings 6 6 9 13 16 17 18 rings > 43 > 3 > 0 > 0 > 0 > 0 > 1 > 4 > 0395F20000000001 > 144.6324 > 66.757 > 10290309 65 18272373040548203598 11578080 2 18337958870120453873 12156800 1 16517897750410408157 12422481 6 18334582321619843060 12608794 3 17971786417036538241 14068700 675 18189894395650164173 14790565 3 17689434884846239009 14955137 171 17203335562671961562 15406563 42 17967820474685303812 20764821 26 18188199905949077721 23559900 14 18052818036123767930 27425 322 17340139849249098953 3493558 16 18338524027909267324 350125 39 18341612650940019163 392239 28 17896036555746958972 469060 322 18260547870495165980 56638632 10 17559097994689352928 > 845.37 11.89 4.42 2.56 7.99 0.48 -0.32 -2.29 0.61 -3.11 -0.56 0.64 1.05 1.42 > 1899.619 > 446.2 > 2 5 10 $$$$