5281800 -OEChem-05072415273D 80 83 0 1 0 0 0 0 0999 V2000 -0.0276 1.7422 0.0084 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4876 -1.3824 0.8901 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7049 2.7962 1.3149 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1224 -0.8822 0.5276 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2441 0.0732 1.3798 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3870 2.1930 1.6355 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4577 5.2948 0.6354 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4470 5.3208 -1.9656 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7687 3.7009 -1.6026 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -4.0003 1.1091 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4543 -1.0859 -1.7497 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3799 0.6752 -2.5536 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3552 -1.8901 -2.9950 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0250 -1.4034 1.8732 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6043 -2.6723 -0.0288 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5943 0.7771 0.8582 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2613 -0.6135 0.3172 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1041 1.0156 0.8799 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0975 -1.6847 1.0215 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4020 2.9093 0.7324 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3249 4.1306 -0.1818 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8430 -0.1566 1.5255 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4386 4.0995 -1.2299 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8042 3.8987 -0.5718 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7659 2.6805 0.3613 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8684 -3.0670 0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0616 2.5254 1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9918 -0.6893 2.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8598 -1.0994 -0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4797 -0.4073 2.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2572 -1.3570 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9787 -0.7993 0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1895 -1.6006 -1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9506 0.1255 -0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4681 -2.0865 0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4123 -0.2369 -1.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9294 -2.4490 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6074 -1.8804 -0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9016 -1.5241 -1.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1570 -1.5068 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3999 -2.5186 -1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4993 -1.7713 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7419 -2.7834 -1.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2918 -2.4097 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1726 0.8606 1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5245 -0.6160 -0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4749 1.1943 -0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8496 -1.7358 2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2642 3.0899 1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6472 4.1907 -0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5945 -0.2075 2.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2545 3.2945 -1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0906 4.8042 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6251 1.7626 -0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1763 -3.3784 0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1622 -3.0862 -0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2402 3.4013 1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9224 2.3877 0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9972 1.6605 1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1114 2.0350 2.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3017 5.3165 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5672 5.4269 -2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5425 2.8807 -2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7877 -1.7573 2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6999 -0.4112 3.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5207 -4.8711 0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0536 -0.9393 2.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6746 0.6619 2.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4620 -1.3556 0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9194 -1.6138 -2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5694 1.1290 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4930 -2.8162 1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3074 -3.4554 -0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5716 -0.9893 1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9879 -2.8180 -2.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0102 1.5093 -2.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6546 -2.8150 -2.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3481 -3.2814 -2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3329 -0.9768 2.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9933 -3.1170 -0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 20 1 0 0 0 0 2 19 1 0 0 0 0 2 22 1 0 0 0 0 3 20 1 0 0 0 0 3 25 1 0 0 0 0 4 17 1 0 0 0 0 4 29 1 0 0 0 0 5 22 1 0 0 0 0 5 28 1 0 0 0 0 6 18 1 0 0 0 0 6 60 1 0 0 0 0 7 21 1 0 0 0 0 7 61 1 0 0 0 0 8 23 1 0 0 0 0 8 62 1 0 0 0 0 9 24 1 0 0 0 0 9 63 1 0 0 0 0 10 26 1 0 0 0 0 10 66 1 0 0 0 0 11 29 2 0 0 0 0 12 36 1 0 0 0 0 12 76 1 0 0 0 0 13 39 1 0 0 0 0 13 77 1 0 0 0 0 14 42 1 0 0 0 0 14 79 1 0 0 0 0 15 44 1 0 0 0 0 15 80 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 46 1 0 0 0 0 18 22 1 0 0 0 0 18 47 1 0 0 0 0 19 26 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 27 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 30 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 33 2 0 0 0 0 31 69 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 33 38 1 0 0 0 0 33 70 1 0 0 0 0 34 36 1 0 0 0 0 34 71 1 0 0 0 0 35 37 2 0 0 0 0 35 72 1 0 0 0 0 36 39 2 0 0 0 0 37 39 1 0 0 0 0 37 73 1 0 0 0 0 38 40 2 0 0 0 0 38 41 1 0 0 0 0 40 42 1 0 0 0 0 40 74 1 0 0 0 0 41 43 2 0 0 0 0 41 75 1 0 0 0 0 42 44 2 0 0 0 0 43 44 1 0 0 0 0 43 78 1 0 0 0 0 M END > 5281800 > 1.2 > 1 29 39 82 80 37 73 61 53 98 66 96 64 60 77 46 83 35 50 38 41 79 85 88 91 13 22 90 62 47 63 75 76 40 67 5 25 44 58 33 20 52 68 54 17 31 57 99 65 72 74 18 34 97 70 56 32 42 78 89 21 28 81 69 45 48 71 30 24 27 26 49 84 11 10 12 94 51 9 92 36 19 93 23 15 43 59 14 95 100 7 16 86 87 8 55 4 6 3 2 > 60 1 -0.56 10 -0.68 11 -0.57 12 -0.53 13 -0.53 14 -0.53 15 -0.53 16 0.28 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.56 21 0.28 22 0.56 23 0.28 24 0.28 25 0.28 26 0.28 28 0.28 29 0.71 3 -0.56 30 0.14 31 -0.14 32 -0.14 33 -0.18 34 -0.15 35 -0.15 36 0.08 37 -0.15 38 0.03 39 0.08 4 -0.43 40 -0.15 41 -0.15 42 0.08 43 -0.15 44 0.08 5 -0.56 6 -0.68 60 0.4 61 0.4 62 0.4 63 0.4 66 0.4 69 0.15 7 -0.68 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.45 77 0.45 78 0.15 79 0.45 8 -0.68 80 0.45 9 -0.68 > 13.4 > 23 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 donor 1 13 donor 1 14 donor 1 15 donor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 2 16 17 18 19 22 rings 6 3 20 21 23 24 25 rings 6 32 34 35 36 37 39 rings 6 38 40 41 42 43 44 rings > 44 > 10 > 0 > 1 > 0 > 0 > 1 > 180 > 0050980800000001 > 123.422 > 116.859 > 10190108 129 18413388748152093995 11331351 85 17774716567023447937 13617811 41 18335417989776445782 13782708 43 17632568345621177282 14040222 275 18337676428781376234 14295346 376 18271817761200364998 14400156 266 18341894078925374997 14918310 93 17489311867252390126 15198563 99 18335410241165165453 15400415 2 17329692233479704745 16989713 51 18410291368109578941 16991971 28 18338799017511397107 21792938 79 15502388819470618709 21792965 169 18186812353384568246 21927370 108 18408044018435354859 23576562 1 18260831492692807548 25269216 80 18411420592995939414 3552219 110 17822014198754523725 44880168 125 17489013950718597558 > 817.46 26.18 6.09 2.12 6.51 9.23 -0.69 -31.5 -8.29 -7.93 -1.71 3.24 -0.14 0.38 > 1733.013 > 450.1 > 2 5 10 $$$$