44144189 -OEChem-05052412543D 61 65 0 0 0 0 0 0 0999 V2000 2.5207 2.9400 -0.1889 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0130 -3.6752 0.6032 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5442 -5.6735 -0.1041 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5805 -4.8450 1.6323 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2687 3.4078 0.9616 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9538 3.1944 -1.5489 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1274 0.6645 0.4432 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1273 2.5088 1.6243 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0186 -3.9995 -0.4473 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7158 -1.6692 -0.0669 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4019 2.3029 -0.6690 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6651 -3.0384 -0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7662 -1.3882 0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0327 -3.4594 -1.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1341 -1.8022 0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1304 -3.2499 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5366 -0.9187 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3966 1.2058 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5806 0.4670 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1669 0.5895 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3157 -1.5566 0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9187 3.6201 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1909 2.8077 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1378 -0.8084 0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1118 1.3322 0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4499 3.4189 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 5.0096 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5796 4.8072 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4549 5.6020 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7085 2.7089 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6707 1.6124 -0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4979 0.1218 -0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1355 -0.5752 -1.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6996 -0.5665 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9744 -1.9600 -1.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5388 -1.9513 0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1761 -2.6481 -0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0391 -4.5361 0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9447 -3.1149 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3505 -3.7304 0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5449 -1.9355 1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8113 -0.3246 1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2677 -2.8727 -2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0029 -4.5117 -1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8936 -1.6693 1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4108 -1.1468 -0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9705 -3.9215 0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1046 -3.5019 -0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5266 0.9747 -0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2419 -2.6344 0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2057 -1.3450 0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6728 5.6370 -0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5535 5.2846 0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5563 6.6805 -0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9967 2.4927 -1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2342 1.8958 -1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2441 1.9678 0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9751 -0.0496 -2.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9818 -0.0363 1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6910 -2.4973 -2.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7050 -2.4755 1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 18 1 0 0 0 0 1 22 1 0 0 0 0 2 38 1 0 0 0 0 3 38 1 0 0 0 0 4 38 1 0 0 0 0 7 25 2 0 0 0 0 8 30 2 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 55 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 49 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 21 24 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 51 1 0 0 0 0 26 28 1 0 0 0 0 26 30 1 0 0 0 0 27 29 1 0 0 0 0 27 52 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 58 1 0 0 0 0 34 36 2 0 0 0 0 34 59 1 0 0 0 0 35 37 2 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 M END > 44144189 > 1 > 1 29 30 21 27 34 7 26 19 31 17 33 4 13 23 14 25 35 24 9 15 28 11 12 10 22 16 5 32 8 18 20 6 3 2 > 46 1 1.32 10 -0.84 11 -0.73 12 0.37 13 0.37 17 0.1 18 -0.01 19 -0.15 2 -0.34 20 0.09 21 -0.15 22 -0.01 23 0.09 24 -0.15 25 0.4 26 0.09 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 0.54 31 0.44 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.08 38 1.3 4 -0.34 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.37 58 0.15 59 0.15 6 -0.65 60 0.15 61 0.15 7 -0.57 8 -0.57 9 -0.36 > 8.2 > 12 1 10 cation 1 11 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 1 18 20 22 23 25 rings 6 10 12 13 14 15 16 rings 6 17 18 19 20 21 24 rings 6 22 23 26 27 28 29 rings 6 32 33 34 35 36 37 rings > 38 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02A1963D00000001 > 108.2106 > 60.943 > 10319688 45 18338514123656290248 10622 236 17557400366348375119 10928967 22 17696478760202298317 10940486 97 18190469251248259604 11136131 41 17902778997493937336 11227688 84 18119836808762698728 117089 54 18339361975780693335 12120059 20 18336840740769253282 12608794 3 18197522678416665995 12633046 712 18263917924942234679 14117953 113 18197212551945732173 14279260 333 18189051989308085162 144659 178 18409735040958519430 14659021 117 18338228255006689648 14856354 85 18341615867469708078 15264996 163 18261388880942251965 15320467 1 18266740173490292783 15400415 2 17402049994803315088 15968369 26 17833803334216154213 17492 89 18339639065932482287 17686467 74 18338229376953015882 17909252 39 18122909994937651368 19301676 85 18338788005758647439 19311894 1 18410292514871641667 19319366 153 17190938771053393973 19611394 137 18271518694838943794 20775438 99 17836888504125323133 21133410 38 16107845150047529547 23559900 14 18340475708050214305 249057 3 18265330612790223949 325973 47 18411417340856915903 3737641 26 17618512416710340285 395649 100 18337111173417584294 4280585 95 18338226073052598104 4394409 98 17682924779766523669 463206 1 18409450301838604069 49967989 163 18337404742700330606 > 724.74 14.03 8.93 1.1 21.2 0.04 0.15 16.85 1.21 -6.32 -0.63 -0.67 0.42 0.41 > 1585.49 > 396.3 > 2 5 10 $$$$