3233623 -OEChem-05032422193D 45 48 0 0 0 0 0 0 0999 V2000 3.7445 -1.8727 -2.6441 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7422 -1.3290 -2.0125 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 0.1707 -2.0357 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7093 0.4383 0.2149 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5459 -0.1744 0.4879 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2873 1.4904 0.4359 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3713 -0.8920 1.3023 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5162 -1.2925 -1.2266 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 2.1565 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3450 0.8149 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3710 2.4540 0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8122 -0.7975 0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8252 0.2288 0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4170 -1.4621 -0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1424 -0.9148 0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9482 3.1722 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7560 3.7861 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1753 -1.1365 2.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6350 -1.0077 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3715 -2.4523 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5356 4.4948 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8180 4.8018 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 -1.1319 -1.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1298 -2.1267 2.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7280 -2.7845 1.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1826 -1.2033 -1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2672 -1.1776 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7048 -0.9809 1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7449 -1.2720 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3698 1.1418 0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8674 -1.3111 1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6571 -1.5562 -0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0126 2.9753 -0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8095 4.0528 0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7197 -0.6344 2.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8510 -2.9781 -0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2651 5.2821 -0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1488 5.8317 -0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4076 -2.3854 3.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4713 -3.5554 1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5859 -1.2948 -1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3018 -0.8879 2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1356 -2.1140 0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2236 -0.3494 0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0218 -1.4267 -1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 4 30 1 0 0 0 0 5 10 2 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 13 2 0 0 0 0 7 19 2 0 0 0 0 7 28 1 0 0 0 0 8 26 2 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 14 20 2 0 0 0 0 14 23 1 0 0 0 0 15 19 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 21 1 0 0 0 0 16 33 1 0 0 0 0 17 22 1 0 0 0 0 17 34 1 0 0 0 0 18 24 1 0 0 0 0 18 35 1 0 0 0 0 19 26 1 0 0 0 0 20 25 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 24 25 2 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 M END > 3233623 > 0.8 > 1 48 74 69 67 42 71 10 13 44 32 3 73 12 20 70 46 56 54 18 2 30 65 40 47 60 19 58 43 68 41 29 51 36 37 4 55 15 6 50 49 59 21 45 9 26 31 33 5 38 35 34 63 22 17 23 16 25 52 14 53 24 72 11 39 8 28 61 66 7 57 64 62 27 > 38 1 -0.34 10 0.41 11 0.31 13 0.62 14 -0.14 15 0.51 16 -0.15 17 -0.15 18 -0.15 19 0.17 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 1.16 24 -0.15 25 -0.15 26 0.16 27 0.17 28 0.16 29 0.14 3 -0.34 30 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.87 40 0.15 41 0.15 42 0.15 5 -0.62 6 -0.62 7 -0.62 8 -0.62 > 5 > 9 1 4 donor 1 7 acceptor 1 8 acceptor 3 4 5 10 cation 3 5 6 13 cation 6 12 14 18 20 24 25 rings 6 5 6 9 10 11 13 rings 6 7 8 19 26 27 28 rings 6 9 11 16 17 21 22 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0031575700000001 > 91.6637 > 45.847 > 10411042 1 18336820901276122058 10622 236 17389091253410295442 10673678 19 17316776673966908029 10721379 63 18337117889749195141 10815517 723 18056492643076448881 11991303 11 17537438414697124509 12107183 9 18341056225411289737 12160290 23 17905906776734594376 12363563 72 18409445856288743346 12422481 6 17632286831462260231 12553582 1 18338245885583942331 12633046 712 17750256793134834523 12788726 201 18189912932570985298 13140716 1 18266733597879616896 14068700 675 17896592904557634434 15042514 8 18120933902134048361 15324884 4 17342072838330234912 15420108 30 17483938742895102272 15664445 248 18338807839522019892 1813 80 18343306950649382195 18222031 100 18272093790205633723 1979834 28 17418095420905049287 20369508 70 18261386780117792363 20832881 197 18187078443424044835 2132832 1 18041000575521241988 21344244 78 18059568127142878633 21478907 32 18336821975197378529 22033318 11 18126317228024835321 23559900 14 17987807448351933047 25222932 49 18191588768411843178 3004659 81 17988368160764510687 3103668 31 18044649794749000765 3380486 145 17200195241768162152 34797466 226 15430039877112454519 376196 1 17541652159745296657 463206 1 18260260858958445747 57527585 103 15329029654712091078 9658208 31 17552362068302956136 9841814 1 18409167744155114643 > 550.08 13.2 4.97 1.72 26.81 8.71 0.62 -16.1 -0.23 -3.77 -0.31 -2.19 -1.47 -0.54 > 1222.877 > 295 > 2 5 10 $$$$