71571536 -OEChem-04242405273D 73 77 0 1 0 0 0 0 0999 V2000 3.4313 -1.4710 -1.7136 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0918 3.1172 2.8201 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5998 -0.8788 -0.4829 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8633 2.1435 0.8354 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 2.5056 -1.0023 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1997 0.6901 -2.3779 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3999 -1.2548 1.8269 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6298 -0.8444 -1.4117 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1327 -0.9054 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6895 0.2799 -0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7783 3.5378 1.1516 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6356 1.6448 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6138 -1.9386 -0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2440 -1.0965 1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4809 -0.1149 -1.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8218 4.2155 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3681 3.7148 2.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4434 -3.3668 -0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1365 -1.0812 0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3857 -0.9258 -0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9993 -1.2685 2.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7616 -1.2992 2.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5872 -1.1258 0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8872 -1.0299 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0372 5.5404 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2752 3.5158 -0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4818 -1.4712 3.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8987 -1.4866 3.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0830 -1.0676 0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0658 1.9817 -2.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5493 -4.2004 -0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1722 -3.9181 -0.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1558 6.1655 -1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1568 4.1408 -1.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3840 -5.5854 -0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0067 -5.3033 -0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9413 5.4656 -1.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7608 0.5794 -1.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9513 -1.4676 -1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1127 -6.1368 -0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7718 3.9947 1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3172 1.4854 1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0856 3.2250 3.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 4.7746 2.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4793 -0.9151 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1252 0.0514 -0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0839 -1.6786 -1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8352 -1.3137 2.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8543 -0.3508 1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8267 -2.1013 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2052 -0.3229 0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0735 -2.0352 0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8873 6.0967 0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4851 2.4891 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1430 -1.6185 4.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9572 -1.3998 2.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3016 -1.6442 4.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6161 2.6986 -2.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5472 -3.7877 -0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2981 -3.2889 -1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3231 7.1973 -1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0133 3.5974 -1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2449 -6.2346 -0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0173 -5.7327 -1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1344 3.2424 3.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6282 5.9527 -2.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3095 0.7112 -2.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7859 1.0527 -1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2949 1.1301 -0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5535 -1.0406 -0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5008 -1.3456 -2.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8592 -2.5466 -1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9841 -7.2153 -0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 17 1 0 0 0 0 2 65 1 0 0 0 0 3 29 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 42 1 0 0 0 0 5 12 1 0 0 0 0 5 30 2 0 0 0 0 6 15 2 0 0 0 0 6 30 1 0 0 0 0 7 21 1 0 0 0 0 7 29 1 0 0 0 0 7 56 1 0 0 0 0 8 24 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 41 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 22 1 0 0 0 0 16 25 2 0 0 0 0 16 26 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 31 2 0 0 0 0 18 32 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 27 2 0 0 0 0 22 28 2 0 0 0 0 22 48 1 0 0 0 0 23 29 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 33 1 0 0 0 0 25 53 1 0 0 0 0 26 34 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 57 1 0 0 0 0 30 58 1 0 0 0 0 31 35 1 0 0 0 0 31 59 1 0 0 0 0 32 36 2 0 0 0 0 32 60 1 0 0 0 0 33 37 2 0 0 0 0 33 61 1 0 0 0 0 34 37 1 0 0 0 0 34 62 1 0 0 0 0 35 40 2 0 0 0 0 35 63 1 0 0 0 0 36 40 1 0 0 0 0 36 64 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 40 73 1 0 0 0 0 M END > 71571536 > 1.2 > 1 32 23 3 17 48 21 51 55 6 11 31 36 33 40 14 43 37 8 16 5 4 53 18 27 47 24 20 30 7 15 22 13 46 12 44 26 50 41 52 28 2 42 49 10 9 35 29 34 45 39 38 54 19 25 > 56 1 -0.28 11 0.51 12 0.41 13 0.09 14 0.05 15 0.4 16 -0.14 17 0.28 18 0.05 19 -0.15 2 -0.68 21 0.12 22 -0.15 23 0.06 24 0.27 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.57 3 -0.57 30 0.47 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.27 39 0.27 4 -0.87 40 -0.15 42 0.4 45 0.15 48 0.15 5 -0.62 53 0.15 54 0.15 55 0.15 56 0.37 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.4 66 0.15 7 -0.55 73 0.15 8 -0.81 9 -0.05 > 12 > 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 4 donor 1 7 donor 1 8 cation 3 5 6 30 cation 5 1 9 10 13 15 rings 6 14 19 21 22 27 28 rings 6 16 25 26 33 34 37 rings 6 18 31 32 35 36 40 rings 6 5 6 10 12 15 30 rings > 40 > 1 > 0 > 0 > 0 > 0 > 1 > 12 > 0444185000000001 > 110.3646 > 66.099 > 11093857 51 18265059222064414821 11578080 2 17411624598145681010 13636023 20 18059868228886316478 13911987 19 17905087877522855966 14537116 161 18336254675412842341 15082195 135 18341888641481486267 15484559 13 18340771545408190574 15950262 2 16011304511211647012 18365409 1 17400647017280133509 19311894 1 17397548602039568222 21133410 38 18056504930666652913 21968339 14 18409730676966031367 376196 1 17826513559149212867 4066623 53 18335417937355948228 5109719 28 17753890821347421209 5951187 136 18044082678286431393 > 780.67 12.22 10.11 2.79 43.77 6.49 -2.57 -12.6 10.02 -8.24 3.6 -0.74 0.33 0.88 > 1699.512 > 423.4 > 2 5 10 $$$$