24969603 -OEChem-05102400553D 78 81 0 1 0 0 0 0 0999 V2000 -1.0625 3.5136 1.6221 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8414 -1.0398 -0.0962 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9372 0.7847 1.1391 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7844 -0.7193 -2.5144 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2269 1.7800 0.3979 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 2.8625 -0.4888 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2129 0.7815 -0.7874 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 -2.6475 -1.3057 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6194 4.1991 0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5804 4.9831 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3341 5.6364 0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7849 3.1196 0.0004 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3234 3.1949 0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3838 1.3012 -0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0777 2.8520 -0.0764 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8367 -0.0537 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6554 2.4548 -1.8593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9931 3.6594 -0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4282 1.3839 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4907 -0.6470 -0.7936 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0466 -2.3046 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8632 -0.9365 -1.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0226 -3.2494 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3999 -1.3099 -1.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7900 -2.8415 -0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8412 -3.9761 -1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2813 -3.5124 -1.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9622 -0.7147 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1882 -2.6851 1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1708 -4.5466 0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3160 -3.9820 1.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5632 0.5392 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3796 -1.7635 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3073 -4.9102 1.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5815 0.7440 0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3980 -1.5587 1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9990 -0.3049 1.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0880 -0.0863 2.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8954 3.9843 1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5249 5.2685 0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6350 4.7791 -1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5527 5.8663 -0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4410 6.3634 1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8388 3.2378 -1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4067 1.7454 1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1143 1.1971 -1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2160 2.0082 -0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1590 3.3262 0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0046 0.0265 1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7740 -0.3309 -0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4609 1.7163 -1.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2081 2.0044 -2.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9681 3.3400 -2.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9754 3.3184 -2.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0303 3.6046 -0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6907 4.7124 -0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5149 1.3140 -1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4097 -1.0238 0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0493 -0.3257 -2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9234 -1.9755 -1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1281 -2.3317 -1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2328 -2.1121 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4019 -4.4432 -0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4123 -4.7504 -1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 -4.3827 -2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1277 -3.0107 -2.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8122 -3.0622 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0022 -1.9946 1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4069 -5.3050 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2030 -4.2645 2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2474 1.3646 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9170 -2.7441 0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4026 -5.9195 1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0407 1.7258 0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7128 -2.3831 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6640 0.2361 3.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6644 -1.0034 2.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7928 0.6771 2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 16 1 0 0 0 0 2 21 1 0 0 0 0 3 19 2 0 0 0 0 4 24 2 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 45 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 57 1 0 0 0 0 8 24 1 0 0 0 0 8 27 1 0 0 0 0 8 67 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 14 16 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 20 58 1 0 0 0 0 21 23 1 0 0 0 0 21 29 2 0 0 0 0 22 28 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 25 1 0 0 0 0 23 30 2 0 0 0 0 25 26 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 27 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 29 31 1 0 0 0 0 29 68 1 0 0 0 0 30 34 1 0 0 0 0 30 69 1 0 0 0 0 31 34 2 0 0 0 0 31 70 1 0 0 0 0 32 35 1 0 0 0 0 32 71 1 0 0 0 0 33 36 2 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 35 37 2 0 0 0 0 35 74 1 0 0 0 0 36 37 1 0 0 0 0 36 75 1 0 0 0 0 37 38 1 0 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 38 78 1 0 0 0 0 M END > 24969603 > 1 > 1 11 7 21 14 9 29 15 20 27 5 26 23 4 17 3 18 13 6 19 28 12 24 25 16 8 10 22 2 > 52 1 -0.57 10 -0.2 11 -0.2 12 0.43 13 0.57 14 0.27 15 0.36 16 0.28 17 0.3 19 0.57 2 -0.36 20 0.36 21 0.08 22 0.14 23 -0.14 24 0.57 25 0.14 27 0.3 28 -0.14 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.14 38 0.14 39 0.1 4 -0.57 40 0.1 41 0.1 42 0.1 43 0.1 45 0.36 5 -0.9 57 0.37 6 -0.66 67 0.37 68 0.15 69 0.15 7 -0.73 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 8 -0.73 9 -0.19 > 6.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 7 donor 1 8 donor 6 21 23 29 30 31 34 rings 6 28 32 33 35 36 37 rings > 38 > 3 > 0 > 0 > 0 > 0 > 1 > 4 > 017D018300000001 > 103.5527 > 50.747 > 10074138 170 18267000796864485746 10939801 23 18267306628785380500 11093857 5 18269571441727467700 11456790 92 18188782777022044163 11693224 71 17906723714486331661 12106331 60 18341342179294812390 12107698 1 18191026905269692787 12202916 173 18272080575160808055 12422481 6 17986663965133719786 13560911 43 18191880134634647483 14017579 89 17696763163993900928 14659021 117 18410288108424586985 14725015 67 18411416259031397155 15264996 151 17974294532140641715 15400415 2 17833275224605428100 15475509 84 18265338476627000950 16664035 7 18267858574858970991 16993438 75 18341608192526621479 20764821 26 18269009742094865279 21133410 221 17915433155915226064 21136928 87 17902518082952511931 21792964 463 17896612876419714700 3383291 50 18337397033455229417 354706 109 18125976344184993528 3552219 110 18043251435238301700 3882209 13 18054486253034501671 4403749 210 18270949177490630200 45266715 3 17978215068773595957 5080951 261 17969206876711106168 9961470 85 18051132484360160559 > 738.62 15.91 8.4 1.8 26.58 3.64 -0.17 -6.17 10.85 -17.74 1.12 1.73 -1.02 1.46 > 1536.255 > 417.5 > 2 5 10 $$$$