4598984 -OEChem-04252405113D 61 66 0 0 0 0 0 0 0999 V2000 -2.2497 1.5021 0.4316 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7049 -0.8262 0.0304 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 -2.4367 0.0772 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9289 -3.4971 1.1647 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6629 1.7935 0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8412 3.1521 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3253 2.5890 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1916 4.2276 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9785 3.9413 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8128 0.1769 0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7515 5.5064 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3385 4.9463 -0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4516 -0.1090 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1131 6.4952 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9081 6.2152 -0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0618 -1.4265 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2008 -2.0710 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3192 -1.8153 0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1385 -3.1230 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3530 -0.9430 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6736 -1.3462 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6580 -3.0700 0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7683 -0.4637 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9109 -4.4211 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2854 -2.8542 -1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9063 -2.6217 0.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6124 0.9188 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9856 -0.9906 -0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8209 -5.4398 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1953 -3.8729 -1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8852 1.2427 -0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6698 1.7711 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0431 -0.1382 -0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9631 -5.1657 -0.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0158 2.1540 -0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0983 1.0293 1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2121 1.7638 -0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3879 3.1464 2.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9123 3.3518 1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8298 2.3390 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5616 2.6975 0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6861 5.7387 0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3892 4.7470 -1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2569 0.6664 0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5523 7.4854 -0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4073 6.9877 -1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1279 0.0271 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9096 -3.8040 1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0354 -4.6657 0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4913 -1.8594 -1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9025 -3.0102 1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6940 1.3734 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1444 -2.0575 -0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6413 -6.4461 0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0838 -3.6603 -1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5365 2.8452 -0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9829 -0.5611 -1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6716 -5.9588 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9710 2.4302 -2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9817 3.0676 -0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9815 1.6762 -0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 2 17 1 0 0 0 0 3 16 1 0 0 0 0 3 17 2 0 0 0 0 4 22 1 0 0 0 0 4 26 2 0 0 0 0 5 6 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 8 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 9 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 42 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 13 16 2 0 0 0 0 13 44 1 0 0 0 0 14 15 2 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 22 2 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 21 2 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 26 1 0 0 0 0 22 48 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 24 49 1 0 0 0 0 25 30 2 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 32 1 0 0 0 0 27 52 1 0 0 0 0 28 33 2 0 0 0 0 28 53 1 0 0 0 0 29 34 2 0 0 0 0 29 54 1 0 0 0 0 30 34 1 0 0 0 0 30 55 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 31 35 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > 4598984 > 0.8 > 4 99 100 72 76 29 106 14 30 27 51 107 68 71 62 98 52 57 7 82 73 95 108 2 111 15 96 19 66 53 109 75 45 37 112 67 102 70 103 43 101 83 36 97 13 44 54 104 85 12 23 92 105 63 91 24 18 115 87 25 59 41 21 42 69 90 22 1 88 38 113 114 60 55 79 10 56 48 20 11 86 74 34 61 3 46 31 58 80 35 5 32 26 33 77 50 17 49 64 47 81 28 39 40 89 78 16 8 9 93 65 84 94 6 110 > 48 1 -0.84 10 0.41 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.31 17 0.62 2 -0.62 20 -0.15 22 0.16 24 -0.15 25 -0.15 26 0.16 27 -0.15 28 -0.15 29 -0.15 3 -0.62 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 0.14 4 -0.62 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.37 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 0.14 7 0.51 8 -0.14 9 -0.14 > 4.8 > 9 1 4 acceptor 3 1 2 10 cation 3 2 3 17 cation 6 1 5 6 7 8 9 rings 6 19 24 25 29 30 34 rings 6 2 3 10 13 16 17 rings 6 23 27 28 31 32 33 rings 6 4 18 20 21 22 26 rings 6 8 9 11 12 14 15 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00462CC800000004 > 126.8378 > 45.822 > 10050765 1 18339644448039096982 10411042 1 18124315166946742635 10462674 296 18337110185205873724 10985338 15 17840335253560158373 11059845 2 17905574776479883122 11062273 19 17258203598601986671 11297010 23 17039498099890705261 11477941 20 18198899404397660006 11505856 67 18340198601360620639 12107183 9 17902786367752730402 12677640 9 18411986879253693956 12788726 201 18336817667477959123 13540713 5 18262227821178730450 13617811 41 17978501263512539552 13757389 114 18339933619137551925 14068700 675 18192147312023341372 14068700 686 17977676303938825361 14114211 80 17982741770159665416 14394314 77 18338240478906256739 14725015 67 18124860512298255808 14784336 7 17904772428637149236 14790565 3 18050567344273806449 15198563 99 18340487871597414087 15320467 1 18336268930040941564 15400415 2 18050567335927647116 15705408 1 17619045662359071023 15968369 26 17042025335592754067 15979999 66 18124023800628201183 15980000 95 18267586999886885239 16087824 20 18412262832120306091 18681886 176 18052249893433761386 19304144 158 18273212007275839838 21049683 271 17899973026550488271 21120745 212 18340486759396198835 21796203 349 17759550024127367739 21927370 108 18121798363297996243 23559900 14 17905312285153754579 23569914 152 11852641477354608281 23729398 52 17544760487875297227 24771750 20 16822209897225894165 249057 25 18113886170930521026 283562 15 18334855069360573978 3418910 222 18121790688549770140 376196 1 17540259744322116345 4353968 344 18412824716705703470 5219985 13 17979353062669416321 550186 72 18338236084383747822 57591035 28 18190441935730803693 6058803 2 18189602861776495066 6608658 132 18410856607159042062 6673363 416 18122638403757141236 6677587 24 16089758742083572709 6700243 42 17842031976074475590 7808743 9 18338798910310781528 > 700.36 15.68 11 1.03 34.53 11.71 -0.05 -2.07 -4.73 -23.65 -1.85 -0.32 -0.13 -3.82 > 1569.025 > 363.4 > 2 5 10 $$$$