60183774 -OEChem-04202411133D 82 86 0 1 0 0 0 0 0999 V2000 -0.3010 0.7078 1.3558 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7398 -0.9061 -1.6967 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9736 1.8157 -4.0767 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6848 -1.5388 -0.0324 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5323 1.0464 -1.3728 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1934 2.7583 1.6282 N 0 0 2 0 0 0 0 0 0 0 0 0 0.6124 -1.6020 -1.8972 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4757 2.2059 0.5957 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1504 2.0689 1.3885 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3372 1.7572 -0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9914 2.9153 0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6692 1.8676 -1.7719 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0229 3.6351 0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5407 -1.1539 -0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6869 -0.3548 -1.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1787 -1.6706 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0036 -0.0539 2.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.4144 1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0147 -2.4822 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3874 -0.6493 2.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 -2.4078 -1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0754 1.5630 -3.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8323 1.6425 -0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3868 3.1019 0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1242 3.5857 2.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6414 -1.3141 -3.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2165 -1.9532 1.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7828 -3.2830 0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1741 -0.4476 3.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4206 -3.0783 -1.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7689 2.0025 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9798 -1.7344 2.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8860 -3.9600 0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4594 -0.9810 3.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1998 -3.8558 -0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0542 0.7259 0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8369 2.2602 -1.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4076 -0.2931 -0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1901 1.2413 -2.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4756 -0.0353 -1.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5958 -1.7318 1.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2064 1.5510 1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 2.3713 2.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4762 1.0958 -0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1459 2.6086 -1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1773 2.5714 -0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7098 3.9720 0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3626 2.9186 -1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0050 3.9854 1.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0619 3.6898 0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 4.3389 0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7246 -0.8770 2.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1996 0.5475 3.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8922 2.2292 -3.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4150 0.5386 -3.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3245 0.6746 -0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5172 1.7167 0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6012 2.4057 -0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2579 4.0605 0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2515 3.2377 1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 3.3082 3.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0198 3.4378 3.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0454 4.6537 2.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1499 -0.5903 -3.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6098 -0.9056 -3.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4722 -2.2428 -3.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6427 -2.5525 0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5515 -3.3781 1.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 0.1331 4.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6706 -3.0049 -2.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9784 -2.1543 2.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -4.5725 1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0506 -0.8107 4.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0622 -4.3875 -1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2755 1.6373 -4.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9932 0.5808 1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6156 3.2493 -1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2419 1.4415 -3.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7487 -0.8255 -2.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5781 -1.5638 1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3350 -1.1259 1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8391 -2.7807 1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 15 2 0 0 0 0 3 22 1 0 0 0 0 3 75 1 0 0 0 0 4 38 1 0 0 0 0 4 41 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 42 1 0 0 0 0 9 11 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 20 1 0 0 0 0 18 27 2 0 0 0 0 19 21 1 0 0 0 0 19 28 2 0 0 0 0 20 29 2 0 0 0 0 21 30 2 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 31 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 32 1 0 0 0 0 27 67 1 0 0 0 0 28 33 1 0 0 0 0 28 68 1 0 0 0 0 29 34 1 0 0 0 0 29 69 1 0 0 0 0 30 35 1 0 0 0 0 30 70 1 0 0 0 0 31 36 2 0 0 0 0 31 37 1 0 0 0 0 32 34 2 0 0 0 0 32 71 1 0 0 0 0 33 35 2 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 36 38 1 0 0 0 0 36 76 1 0 0 0 0 37 39 2 0 0 0 0 37 77 1 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 39 78 1 0 0 0 0 40 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 41 82 1 0 0 0 0 M END > 60183774 > 1 > 1 103 15 85 26 99 19 35 81 67 8 104 50 112 18 68 46 111 16 34 114 100 123 83 20 22 113 102 120 32 74 69 63 65 116 45 110 6 88 72 54 5 70 60 27 84 98 56 109 73 62 106 42 38 10 47 55 61 86 118 30 121 39 79 108 105 115 90 57 14 28 94 36 82 51 87 31 58 97 2 64 78 3 49 43 53 101 17 66 77 13 91 76 21 107 75 48 11 119 93 4 29 44 59 7 12 52 33 122 23 25 96 80 41 24 9 95 40 89 37 117 71 92 > 50 1 -0.56 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.57 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.08 39 -0.15 4 -0.36 40 -0.15 41 0.28 5 -0.66 6 -0.81 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.4 76 0.15 77 0.15 78 0.15 79 0.15 9 0.28 > 8.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 32 34 rings 6 19 21 28 30 33 35 rings 6 31 36 37 38 39 40 rings > 41 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 039654DE00000001 > 134.1755 > 55.912 > 11285246 1 16555129310508781012 11421498 54 17534629514206126059 11513181 2 17271133476913250831 11578080 2 16413792832923910562 11763715 3 17474349914569045862 12156800 1 18271229638828146352 13726171 33 18337128808009761969 15975801 100 18042113409868883197 16114785 44 15396188331568801497 17809404 112 17557956512910146613 17980427 23 17898567575479285840 20764821 26 18341888606957522551 23419403 2 16127819720010832632 24941158 1 15410051940460028162 3052486 1 18342167822127301602 3493558 16 16950572145797451977 35225 105 17479697913819747341 5080951 261 15540145761148758358 57527358 35 17095515193863756411 > 805.34 8.63 5 4.06 4.48 0.38 -0.2 -2.31 -1.74 2.56 0.65 -4.31 -0.65 -2.94 > 1735.571 > 444.6 > 2 5 10 $$$$