46504313 -OEChem-05052401403D 80 83 0 1 0 0 0 0 0999 V2000 2.0378 0.1292 1.5610 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1548 -0.4548 -2.9792 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3534 -3.7795 0.2294 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9661 4.4357 -0.5659 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4500 5.5880 0.7278 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8657 -2.9303 1.9663 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5644 -0.0601 -0.0078 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2818 -1.3998 -0.6964 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3202 1.4874 1.6893 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6569 0.1569 -0.8517 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2727 -2.8320 -1.1761 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1444 -0.6006 -1.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5420 1.4075 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9017 -0.5479 0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6332 -2.0392 -1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4204 -2.2033 -0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6292 -1.6983 -1.9537 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9832 1.9749 1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3441 0.0196 1.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5853 -0.6010 -2.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6622 -0.3353 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9682 -3.0659 -1.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7387 2.0268 2.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2022 1.2749 -0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -3.2784 -0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2384 2.3472 0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4826 1.2939 -1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6014 3.4383 0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3223 2.3852 -0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8817 3.4575 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4403 -2.8571 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6428 -2.3644 -0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3889 -3.3744 0.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7566 4.5955 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7939 -2.3889 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5399 -3.3989 1.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7424 -2.9061 1.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9174 5.4941 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8310 -1.9048 1.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1816 5.1354 -1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5716 -1.6271 3.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 0.0074 -1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9586 -0.5560 -2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5267 1.7666 -0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1927 1.7977 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6390 -0.2766 -0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9057 -1.6401 0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4318 -2.7019 -0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3839 -2.3971 -2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7015 -1.9555 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1138 -3.2540 -0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3335 -1.5577 -2.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2486 1.7075 2.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9954 3.0692 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3626 -0.3319 1.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6959 -0.3744 2.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7190 -3.8632 -1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4404 -3.2091 -2.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7628 3.1218 2.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7547 1.6968 3.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0720 1.7190 3.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2539 2.4427 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8894 0.4625 -1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4040 -2.4417 -2.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2308 4.2744 0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3151 2.3517 -1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6969 -1.9631 -1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4965 -3.7725 1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7148 -2.0208 -0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4951 -3.8025 2.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4971 6.4227 -0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1426 5.6267 0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5370 -2.2402 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3611 -0.9655 1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9322 5.9245 -1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6020 4.1979 -0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9671 4.9810 -2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3289 -0.8510 2.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8763 -1.3036 3.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0615 -2.5353 3.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 20 2 0 0 0 0 3 25 2 0 0 0 0 4 34 1 0 0 0 0 4 38 1 0 0 0 0 5 34 2 0 0 0 0 6 37 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 14 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 23 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 31 1 0 0 0 0 11 64 1 0 0 0 0 12 15 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 18 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 19 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 22 25 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 26 62 1 0 0 0 0 27 29 2 0 0 0 0 27 63 1 0 0 0 0 28 30 2 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 66 1 0 0 0 0 30 34 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 35 1 0 0 0 0 32 67 1 0 0 0 0 33 36 2 0 0 0 0 33 68 1 0 0 0 0 35 37 2 0 0 0 0 35 69 1 0 0 0 0 36 37 1 0 0 0 0 36 70 1 0 0 0 0 38 40 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 39 41 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 40 75 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 41 78 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 M END > 46504313 > 1.4 > 3 29 62 12 84 77 90 85 88 67 21 58 1 98 81 36 74 28 83 68 10 61 19 72 95 65 15 51 92 40 79 5 89 46 94 60 32 59 4 75 26 66 63 25 23 8 31 97 69 64 50 22 53 35 56 6 13 52 73 27 57 48 2 33 42 70 14 78 76 80 87 45 86 34 54 91 16 93 24 18 39 17 44 38 30 82 96 71 41 9 49 55 47 20 37 11 43 7 > 47 1 -0.38 10 -0.24 11 -0.55 12 0.27 13 0.27 14 0.27 16 0.3 17 0.36 18 0.27 19 0.27 2 -0.57 20 0.57 21 0.5 22 0.06 23 0.27 24 0.12 25 0.57 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.09 31 0.12 32 -0.15 33 -0.15 34 0.63 35 -0.15 36 -0.15 37 0.08 38 0.28 39 0.28 4 -0.43 5 -0.57 6 -0.36 62 0.15 63 0.15 64 0.37 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.81 70 0.15 8 -0.66 9 -0.81 > 15.8 > 12 1 1 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 cation 5 8 10 17 20 21 rings 6 24 26 27 28 29 30 rings 6 31 32 33 35 36 37 rings 6 7 9 13 14 18 19 rings > 41 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 02C5997900000003 > 123.3768 > 60.901 > 11456790 92 18041857228762077027 12422481 6 18057603372957529298 12788726 201 18334568057986376474 12925494 130 18269826529063369532 14028597 1 17676200299489571010 14190465 44 18267574720607288100 14394314 77 17619912099218627164 15131766 46 16271077293755550490 15968369 153 18271817817234887271 16114785 44 18058429015652973734 21049683 118 18118394052207326970 23516275 137 16626311616387705373 23845131 108 18121778331427517932 24771293 8 17915745477605544358 3552219 110 17823141284499718596 > 793.36 18.17 7.82 2.38 15.66 10.45 0.8 3.7 15.56 -16.92 -0.33 0.14 -1.06 7.03 > 1655.598 > 454.2 > 2 5 10 $$$$