71296118 -OEChem-03282414083D 40 42 0 0 0 0 0 0 0999 V2000 0.7222 -0.6249 -1.5122 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4015 3.1958 -1.5463 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6408 0.5294 -1.6844 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4401 -1.4271 -2.7244 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7162 -0.1776 -0.7998 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5656 -1.2480 1.2220 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1221 -3.4040 1.2501 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9224 0.9134 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8569 -0.2186 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8881 -0.8747 -0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2460 0.9126 0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1129 1.8566 0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2697 -0.6223 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6621 -1.7134 -0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3379 2.9772 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8906 1.6444 1.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5673 -1.1803 0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4862 -3.0908 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3406 3.8856 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8935 2.5528 1.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1185 3.6735 1.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9685 -1.6135 1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2663 -2.0605 1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2335 -3.8855 0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9427 -1.7783 -1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7216 1.6459 1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8993 0.2678 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5314 -1.3144 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7234 0.7798 2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9959 -2.0876 1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7631 -0.1192 0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7858 -3.5462 -1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5157 4.7580 -0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4984 2.3878 2.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8992 4.3809 1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6149 -0.7340 1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1712 -2.0744 2.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2430 -2.3357 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9896 -1.6957 2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1319 -4.9657 0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 13 1 0 0 0 0 6 22 1 0 0 0 0 6 30 1 0 0 0 0 7 23 2 0 0 0 0 7 24 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 29 1 0 0 0 0 17 23 1 0 0 0 0 17 31 1 0 0 0 0 18 24 2 0 0 0 0 18 32 1 0 0 0 0 19 21 1 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 71296118 > 0.8 > 1 7 8 6 23 20 3 25 14 17 12 18 16 2 10 9 4 11 15 21 13 5 22 24 19 > 35 1 1.29 10 -0.3 11 -0.15 12 0.05 13 0.45 14 -0.01 15 0.19 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 0.27 23 0.16 24 0.16 25 0.15 26 0.15 29 0.15 3 -0.65 30 0.36 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.65 40 0.15 5 0.32 6 -0.9 7 -0.62 8 -0.2 9 -0.18 > 5 > 8 1 3 acceptor 1 4 acceptor 1 6 cation 1 6 donor 1 7 acceptor 5 5 8 9 10 11 rings 6 12 15 16 19 20 21 rings 6 7 14 17 18 23 24 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 043FE47600000001 > 60.515 > 40.614 > 10382601 240 18199192969575666905 107951 10 17761786465137190348 1100329 8 18196367246409653698 11578080 2 17895462631667248757 12160290 23 17264137159886978109 12293681 25 18043502011703346165 12553582 1 18342173332597235871 12592029 89 18195247938834739553 12788726 201 17759546377245347867 13140716 1 18126006215697906155 133893 2 18056171761204123767 13583140 156 18409438194594549655 14866123 147 17546153564970685810 14955137 171 17845952800068518150 15475509 35 18115042895664887283 20600515 1 17978518529054287669 20691752 17 18049996993796595444 21421861 104 18200890542725285313 22956985 138 18335134353492650059 23419403 2 18119217633065520997 23557571 272 17624700055064437806 23558518 356 16761119914622282425 23559900 14 18041288776543533503 244849 19 18042380535881837447 3380486 145 17700389422050732727 3421961 26 18408606980952145651 394222 165 17915472798763527963 58807428 26 18053094322441848929 81228 2 17409665250506232965 90316 7 17982449291517965595 9841814 1 18269574805087981659 9999458 23 18194126441132283716 > 463.8 6.63 5.37 1.77 13.68 0.87 0.49 -4.71 -4.23 -6.7 -0.99 -0.34 -0.15 0.41 > 992.786 > 260 > 2 5 10 $$$$