46903296 -OEChem-04262417113D 81 85 0 1 0 0 0 0 0999 V2000 0.1631 0.4104 -1.0283 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2610 0.1208 2.6046 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9610 2.8097 2.5897 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0035 1.2128 -0.8520 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6746 -0.4545 -1.7541 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3362 1.9914 1.2476 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0523 0.5795 0.6499 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0959 1.8062 -2.0419 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5036 2.8136 -1.0114 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3241 1.5446 -1.8906 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6872 2.6692 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3975 2.6965 2.1170 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8981 1.6470 -2.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7382 4.0628 -1.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7950 0.0573 0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7567 0.7034 1.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7842 -1.1986 0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0582 -1.4158 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5122 -0.8271 -1.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6287 -2.0805 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8289 -0.2825 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5450 -1.9114 -0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9105 1.9173 2.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0270 2.9247 3.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5507 1.8093 1.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6305 -2.4686 -1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6089 -3.1196 1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1468 -0.1459 -0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5533 -2.7808 -0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5118 3.1802 -1.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8999 0.7411 -1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9469 -2.3462 -1.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6919 -1.2011 -1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5138 -3.9780 1.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5678 -3.8063 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8383 0.2053 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6074 -0.3328 0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9010 -0.2620 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4392 -1.3382 1.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7328 -1.2674 -0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5021 -1.8054 0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3915 -2.8803 1.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3868 2.9751 -0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2269 1.4159 -2.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 2.1578 -0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0721 3.6551 0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1965 3.6873 1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.7203 -3.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8095 2.4476 -3.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0032 4.2245 -2.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7459 4.9596 -1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7131 4.0034 -2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2087 -1.0818 -2.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4935 -0.7558 -2.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8741 1.1351 2.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1878 1.4528 1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1843 2.0076 4.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3846 3.5725 4.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9977 3.4237 3.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6048 2.5694 0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9074 2.1371 2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5472 1.6217 1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0622 -3.3678 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4412 -3.2638 1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7336 0.7432 -0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4053 -2.6775 -1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3945 3.3756 -0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5768 3.2867 -1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9895 3.9181 -2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3913 -3.1545 -2.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7127 -1.1258 -1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5033 -4.7775 2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -4.4731 0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7783 2.2848 2.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7807 0.0273 1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0858 0.1540 -2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2497 -1.7484 2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5585 -1.6219 -1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2340 -2.4391 1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7832 -3.5019 0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8480 -3.5462 1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 19 1 0 0 0 0 2 16 2 0 0 0 0 3 23 1 0 0 0 0 3 74 1 0 0 0 0 4 31 1 0 0 0 0 4 36 1 0 0 0 0 5 31 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 15 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 43 1 0 0 0 0 10 13 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 26 2 0 0 0 0 19 22 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 22 1 0 0 0 0 20 27 2 0 0 0 0 21 28 2 0 0 0 0 22 29 2 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 32 1 0 0 0 0 26 63 1 0 0 0 0 27 34 1 0 0 0 0 27 64 1 0 0 0 0 28 33 1 0 0 0 0 28 65 1 0 0 0 0 29 35 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 32 33 2 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 34 35 2 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 75 1 0 0 0 0 38 40 2 0 0 0 0 38 76 1 0 0 0 0 39 41 2 0 0 0 0 39 77 1 0 0 0 0 40 41 1 0 0 0 0 40 78 1 0 0 0 0 41 42 1 0 0 0 0 42 79 1 0 0 0 0 42 80 1 0 0 0 0 42 81 1 0 0 0 0 M END > 46903296 > 1 > 1 30 46 55 59 77 76 47 28 27 54 52 38 40 16 57 71 74 64 58 23 51 79 44 42 69 68 66 72 18 21 75 25 41 73 33 53 12 70 81 5 65 22 9 2 10 19 14 20 49 56 7 29 3 32 6 67 26 24 61 50 37 11 15 39 36 4 8 80 48 31 45 62 63 78 35 60 43 17 34 13 > 51 1 -0.56 10 0.28 11 0.3 12 0.3 13 0.3 15 -0.24 16 0.71 17 -0.05 19 0.42 2 -0.57 20 0.05 21 -0.15 22 -0.14 23 0.28 25 0.26 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.3 31 0.78 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.08 37 -0.15 38 -0.15 39 -0.15 4 -0.23 40 -0.15 41 -0.14 42 0.14 5 -0.57 6 -0.66 63 0.15 64 0.15 65 0.15 66 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.4 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.66 > 8.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 7 cation 5 7 15 17 18 21 rings 6 18 21 26 28 32 33 rings 6 20 22 27 29 34 35 rings 6 36 37 38 39 40 41 rings > 42 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 02CBB00000000001 > 135.6392 > 50.838 > 10076449 9 18340216228423608766 10190108 129 18267603315755428281 10653451 467 18411706499519887822 11399939 17 17771622631581771783 11513181 2 17758123970288066711 11578080 2 17770213083718981616 12107698 1 17203612597095450435 12156800 1 12109777677029460940 12166972 35 18411990186709925043 131258 38 18058154210375559059 13383661 66 18270975535346197366 13782708 43 18410005498991161846 14068700 675 18341342131960526833 14279260 333 17844808093191522278 14955137 171 18333453153015931237 15001296 14 17607524941105917183 15238133 3 11887663005556684290 15721738 202 18409731785067743157 23559900 14 18187357741205621181 437795 51 18343018930395629150 469060 322 18043545927374929172 6823239 73 17967522498275573357 86090 222 18335131025203855363 > 820.05 14.04 4.9 2.72 12.51 0.11 -1.09 -11.12 2.01 -0.1 -0.66 0.19 2.56 2.66 > 1773.247 > 449.1 > 2 5 10 $$$$