44263655 -OEChem-05132413333D 91 97 0 1 0 0 0 0 0999 V2000 -3.6234 -0.3886 -4.1988 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3669 -1.8078 -3.1334 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4371 -2.2990 -3.5536 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0426 -0.3181 4.4012 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2127 -1.6859 1.5576 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 -5.1146 -1.9522 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4477 -0.4941 3.3936 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2046 0.5280 2.5789 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2627 1.7477 -0.7918 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -2.7481 -0.4227 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2468 -2.2327 2.0745 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5187 0.5209 1.1009 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2926 -0.8610 0.4379 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9717 0.9999 0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5892 1.5856 0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0523 -1.5483 0.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1859 -1.7537 2.4974 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3696 0.7386 -0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2804 1.8505 3.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7953 1.1978 -0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0091 2.6116 1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4469 -0.4502 3.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1489 2.7582 2.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 -1.7962 0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2731 0.9288 -2.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9709 2.7082 -0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7553 3.4005 0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0664 -2.4483 3.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4827 1.8437 -2.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2942 2.9828 -1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5678 2.8370 -0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 4.5434 0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7399 -3.6979 -0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8402 -2.8266 -1.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3080 -1.5986 2.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1579 3.3639 -2.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2556 -5.1033 -0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 -4.2697 -1.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1694 5.0789 -0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9642 4.4966 -1.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5294 -1.6514 1.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4719 -0.8259 0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0884 -1.4136 -0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8021 0.5288 0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0348 -0.6467 -1.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7485 1.2955 -0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3648 0.7078 -1.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6240 -1.2744 -3.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1246 -0.6717 -0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6847 0.5456 1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0460 2.0771 1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1065 -2.5183 0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8258 -0.9345 0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0353 -2.4113 2.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7192 1.2801 -1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3460 -0.2992 -0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2622 2.2910 3.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1975 1.7480 4.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4759 0.6938 -0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3534 3.7993 2.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7965 2.4696 3.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5014 1.2025 -3.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5296 -0.1227 -2.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0007 3.0518 0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1604 3.2424 -1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5600 1.1545 -1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9619 -2.6562 4.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1830 -3.4241 2.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5634 2.2148 -3.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4071 1.2996 -2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1196 2.9809 -0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2891 3.9615 -1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7405 5.0088 1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2195 -3.6780 0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4743 -3.3671 -1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4872 -2.4536 -2.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9328 -2.2268 -1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9992 2.9112 -3.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1055 -5.7901 -0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5716 -5.4801 0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7313 -4.6391 -1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9536 -4.3432 -2.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8006 5.9593 -0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4381 4.9285 -2.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0352 -3.1408 1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8704 -1.0534 2.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2436 -2.4716 1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8336 -2.4701 -0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1006 1.0010 1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0029 2.3510 -0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3277 1.3235 -2.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 1 48 1 0 0 0 0 2 48 1 0 0 0 0 3 48 1 0 0 0 0 4 22 2 0 0 0 0 5 24 2 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 35 2 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 8 22 1 0 0 0 0 9 15 1 0 0 0 0 9 31 1 0 0 0 0 9 66 1 0 0 0 0 10 24 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 41 1 0 0 0 0 11 85 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 13 49 1 0 0 0 0 14 18 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 21 2 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 22 1 0 0 0 0 17 28 1 0 0 0 0 17 54 1 0 0 0 0 18 20 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 23 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 59 1 0 0 0 0 21 23 1 0 0 0 0 21 27 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 25 29 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 30 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 31 1 0 0 0 0 27 32 2 0 0 0 0 28 35 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 30 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 31 36 2 0 0 0 0 32 39 1 0 0 0 0 32 73 1 0 0 0 0 33 37 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 38 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 36 40 1 0 0 0 0 36 78 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 38 81 1 0 0 0 0 38 82 1 0 0 0 0 39 40 2 0 0 0 0 39 83 1 0 0 0 0 40 84 1 0 0 0 0 41 42 1 0 0 0 0 41 86 1 0 0 0 0 41 87 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 43 45 1 0 0 0 0 43 88 1 0 0 0 0 44 46 2 0 0 0 0 44 89 1 0 0 0 0 45 47 2 0 0 0 0 45 48 1 0 0 0 0 46 47 1 0 0 0 0 46 90 1 0 0 0 0 47 91 1 0 0 0 0 M END > 44263655 > 1.4 > 1 40 99 15 75 95 27 98 6 64 26 67 81 8 54 69 42 68 25 2 96 100 89 39 45 88 93 58 29 20 57 94 5 52 66 90 37 47 87 11 84 59 78 44 33 38 46 62 76 82 72 85 70 24 4 83 7 97 48 55 31 86 28 61 73 32 3 56 79 65 63 74 21 23 92 71 50 30 10 19 80 60 17 22 91 18 51 77 34 53 14 9 49 41 35 13 36 43 16 12 > 49 1 -0.34 10 -0.66 11 -0.73 12 0.48 13 0.06 15 -0.33 17 0.06 19 0.3 2 -0.34 21 -0.18 22 0.57 23 0.18 24 0.57 28 0.06 3 -0.34 31 -0.15 32 -0.15 33 0.3 34 0.3 35 0.57 36 -0.15 37 0.28 38 0.28 39 -0.15 4 -0.57 40 -0.15 41 0.44 42 -0.14 43 -0.15 44 -0.15 45 -0.14 46 -0.15 47 -0.15 48 1.16 5 -0.57 6 -0.56 66 0.27 7 -0.57 73 0.15 78 0.15 8 -0.66 83 0.15 84 0.15 85 0.37 88 0.15 89 0.15 9 0.03 90 0.15 91 0.15 > 14.2 > 14 1 11 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 cation 1 9 donor 5 20 25 26 29 30 rings 5 9 15 21 27 31 rings 6 27 31 32 36 39 40 rings 6 42 43 44 45 46 47 rings 6 6 10 33 34 37 38 rings 6 8 12 13 16 17 22 rings 6 8 12 15 19 21 23 rings > 48 > 2 > 1 > 0 > 0 > 0 > 1 > 4 > 02A368E700000001 > 121.6256 > 71.303 > 11285246 1 17832712266361830298 11434127 23 17822852103681558013 11445158 3 17255439378650461706 11578080 2 17313969471111214030 12156800 1 17402585478161135195 14114206 34 18115851006482987773 15975801 100 15865178273471896269 19315092 285 16268218498639738463 3493558 16 16010447983195581980 354706 35 17025681971846668655 5080951 261 17475242301651913914 57527452 28 17630073630319138675 > 922.59 10.56 6.71 4.41 6.05 0.34 0.72 1.62 -8.48 3.18 -3.06 -3.24 -1.97 0.57 > 2013.833 > 500.4 > 2 5 10 $$$$