68557720 -OEChem-05032421413D 77 79 0 1 0 0 0 0 0999 V2000 4.9211 0.1024 -1.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7221 0.2096 2.3356 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6019 0.1170 -1.3230 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4818 -2.5412 -0.6253 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7224 5.2057 -0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4542 0.2190 -0.3389 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8469 0.0706 -3.2276 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0830 0.2620 0.0176 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3820 0.2530 -2.5211 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3413 0.1472 0.1211 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0196 1.4607 0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9605 -1.1403 0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4799 2.7653 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8306 0.1702 0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5136 -2.4027 0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2359 3.9790 0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -1.0223 1.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3838 0.1643 1.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1203 0.1976 -0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0871 -3.5473 0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0972 -2.5954 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7961 -2.6229 -2.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5544 -2.1669 2.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8747 0.0974 -1.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1075 -3.4295 1.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9811 0.1856 2.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8509 0.2123 0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0454 6.3620 0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2644 5.3880 -1.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2498 -3.9932 0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3179 -3.9463 -2.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2869 0.2358 1.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4961 0.2646 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1304 0.2602 -1.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2547 0.2717 1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5235 0.2628 -1.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6478 0.2743 1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2822 0.2698 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8736 1.5423 1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1045 1.4572 0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5768 2.7112 -1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4123 2.8744 0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8666 0.2786 -1.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0759 3.9967 1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3178 3.8737 0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3681 -0.0733 2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0816 0.1428 2.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0988 0.2128 -1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7555 -4.5380 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -2.3246 -1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1056 -2.0120 0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8759 -2.5496 -2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3102 -1.8140 -2.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3481 -2.0761 2.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5551 -4.3206 2.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3259 0.1806 3.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1264 6.4894 0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6389 7.2806 0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5880 6.2616 1.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8785 6.3144 -1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3592 5.4439 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9567 4.5850 -2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0632 -4.7640 -0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3115 -4.2660 1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3132 -4.0421 0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7191 -4.7945 -2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2261 -4.0161 -2.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6562 -4.0483 -3.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 0.0592 -3.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7049 0.0542 -3.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5820 0.2686 -0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8462 0.2819 2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0311 0.2595 -2.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2400 0.2813 1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3668 0.2722 -0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8680 0.2493 -3.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3733 0.2447 -2.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 2 0 0 0 0 2 32 2 0 0 0 0 3 10 1 0 0 0 0 3 24 1 0 0 0 0 3 43 1 0 0 0 0 4 15 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 16 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 19 1 0 0 0 0 6 27 2 0 0 0 0 7 24 1 0 0 0 0 7 69 1 0 0 0 0 7 70 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 71 1 0 0 0 0 9 34 1 0 0 0 0 9 76 1 0 0 0 0 9 77 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 15 1 0 0 0 0 12 17 2 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 15 20 2 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 23 1 0 0 0 0 17 46 1 0 0 0 0 18 26 2 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 25 1 0 0 0 0 20 49 1 0 0 0 0 21 30 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 31 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 25 2 0 0 0 0 23 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 32 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 34 36 2 0 0 0 0 35 37 1 0 0 0 0 35 72 1 0 0 0 0 36 38 1 0 0 0 0 36 73 1 0 0 0 0 37 38 2 0 0 0 0 37 74 1 0 0 0 0 38 75 1 0 0 0 0 M END > 68557720 > 1.2 > 1 10 2 12 13 11 6 16 15 5 14 9 4 3 8 7 > 51 1 -0.57 10 0.59 12 -0.14 14 -0.14 15 0.1 16 0.27 17 -0.15 18 -0.15 19 0.16 2 -0.57 20 -0.15 21 0.37 22 0.37 23 -0.15 24 0.69 25 -0.15 26 -0.15 27 0.4 28 0.27 29 0.27 3 -0.73 32 0.54 33 0.12 34 0.1 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.84 43 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 54 0.15 55 0.15 56 0.15 6 -0.62 69 0.37 7 -0.8 70 0.37 71 0.37 72 0.15 73 0.15 74 0.15 75 0.15 76 0.4 77 0.4 8 -0.55 9 -0.9 > 14 > 13 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 cation 1 5 cation 1 6 acceptor 1 7 donor 1 8 donor 1 9 cation 1 9 donor 6 12 15 17 20 23 25 rings 6 33 34 35 36 37 38 rings 6 6 14 18 19 26 27 rings > 38 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 04161B9800000001 > 164.0039 > 66.031 > 10985338 1 18339922718278679630 11505856 67 16676139777497900124 12741549 16 17313934222667595404 13782708 43 17895203203870764643 15183329 4 14057292913869432099 15324884 4 17755328964490647872 18365409 1 17559941285901066926 22149856 69 17274831225666530899 3004659 81 17775287153771378753 57527306 92 18260555507464230054 57527573 199 16968585673172728650 6086070 43 18410583915459004154 > 735.42 15.79 6.3 2.43 46.13 9.73 1.06 3.25 1.19 -14.43 0.51 -1.14 -1.17 -1.22 > 1555.247 > 407.8 > 2 5 10 $$$$