68737389 -OEChem-05132403473D 63 66 0 0 0 0 0 0 0999 V2000 -3.8028 0.6802 -1.3766 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2440 2.0702 -0.6614 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7975 -2.7937 -0.5614 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7727 0.4267 -0.2748 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1127 0.6436 -0.1857 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 -0.2843 0.2431 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3262 0.3844 0.9287 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0181 0.1490 0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9860 0.7161 -1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4114 -0.3159 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3214 1.4306 -1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1660 0.4377 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4974 0.7817 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9040 0.1234 0.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3825 0.1288 0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0258 2.0192 -0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0337 -1.0466 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4067 2.1726 -0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1070 1.3065 0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2059 1.0989 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5800 -0.0974 0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4204 -1.0580 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1571 0.1395 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4853 1.3132 0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6510 1.2275 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0922 -2.2318 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5439 0.1280 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7580 0.4081 1.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4913 -0.5377 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4705 -2.2251 -0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1950 -1.0474 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0512 -1.9880 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4150 -4.1599 -0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0071 1.0808 1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5277 -0.6065 1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7831 -0.2461 -1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5741 1.3180 -2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9300 -0.4309 1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4015 -1.2952 0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8687 1.5817 -2.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1016 2.4135 -0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6349 0.8567 1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6072 -0.8657 1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 2.8749 -0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4585 -1.9626 0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8416 3.1372 -0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6106 2.2287 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1275 -0.9927 0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0314 2.2453 0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5462 -3.1639 -0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1302 1.0369 0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9471 0.1309 2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1211 1.4310 0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8025 -0.2538 1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3344 -0.2292 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5718 -0.4642 0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9780 -3.1397 -0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2680 -1.0428 -0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2318 -2.3256 1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9836 -2.0929 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0222 -4.7302 -1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3609 -4.2801 -0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5946 -4.5492 0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 25 2 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 13 2 0 0 0 0 6 21 1 0 0 0 0 7 25 1 0 0 0 0 7 28 1 0 0 0 0 7 54 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 16 44 1 0 0 0 0 17 22 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 19 24 2 0 0 0 0 19 47 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 26 2 0 0 0 0 23 24 1 0 0 0 0 23 27 2 0 0 0 0 24 49 1 0 0 0 0 26 30 1 0 0 0 0 26 50 1 0 0 0 0 27 31 1 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 32 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 M END > 68737389 > 1.2 > 1 77 28 79 22 50 15 31 69 82 4 64 36 47 27 37 2 53 12 85 72 73 45 87 52 41 19 81 23 39 30 67 43 34 48 62 75 18 59 21 17 83 20 6 56 7 84 24 65 66 78 71 74 61 76 86 25 55 44 63 60 68 9 11 57 33 88 29 16 51 70 80 13 10 35 3 40 8 42 14 49 38 58 54 5 32 46 26 > 41 1 -0.57 10 0.37 11 0.37 12 0.57 13 0.41 14 0.2 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.09 21 0.16 24 -0.15 25 0.54 26 -0.15 27 -0.15 28 0.3 3 -0.56 30 -0.15 31 -0.15 32 0.28 33 0.28 4 -0.66 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 54 0.37 57 0.15 58 0.15 6 -0.62 7 -0.73 8 0.3 9 0.3 > 11.2 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 7 donor 3 5 6 13 cation 6 15 17 19 22 23 24 rings 6 22 23 26 27 30 31 rings 6 4 5 8 9 10 11 rings 6 6 13 16 18 20 21 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0418D96D00000001 > 98.4674 > 45.698 > 10 15 16845856810927467933 10168742 298 16153713094386650938 10299344 5 18409729599751783077 10580692 12 18409730652087427072 11211813 74 8502367833557337326 11315181 36 18412267268847721521 11408170 108 18409452466180523971 11638347 137 18272651243012061114 11966995 178 9727635017323045034 12013929 2 18333729105514200117 12089408 11 18413111684122626609 12539745 222 18272653402912015961 13947934 56 18271527494884288561 13947947 74 11455893559857963422 13974486 7 17556006237894062455 14040221 8 14201392764052396807 14117953 113 16950285113608028370 14202775 3 18335143124412149403 14251764 46 18202283627693643912 15065858 18 18413102866269736529 15247644 1 18410574006637948066 15461852 350 18342463686141239493 15510794 2 18343022176900671359 15840311 113 18114746036078307772 16067689 302 18339361865245667294 19301679 30 18129666284602962516 20105231 36 18334575703972324174 21095086 128 18410855473028887952 21102433 48 18202559614625947183 21267235 1 18040997328800785884 21362267 20 18272367624848118799 21362267 313 18060146392849612584 232437 2 18411138047512016698 335352 9 17894352202981282424 3525247 94 18272649056399583951 4625314 4 18187646950421613997 59521270 166 16877932829559217007 6081469 158 15791723109976413548 6201320 215 17702949102538383705 67123 10 18341894121152341737 9663363 56 15502366867871961700 > 641.59 41.97 2.62 1.01 11.71 2.73 0.07 28.13 -2.04 6.69 0.67 -0.02 -0.18 -0.45 > 1370.319 > 353.9 > 2 5 10 $$$$