70680316 -OEChem-03282414453D 78 80 0 1 0 0 0 0 0999 V2000 -2.1594 0.4128 0.4486 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1681 0.7653 -0.5612 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6050 -0.1244 0.9267 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3086 1.4042 0.4118 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4345 -1.6687 -1.0582 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8457 3.1752 0.4436 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9515 3.3165 -0.2783 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8069 -2.0912 -0.6851 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8891 -1.8949 -2.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7063 0.7236 -3.1868 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8942 0.0377 -0.4422 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1024 -1.8882 3.2427 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3235 -4.3779 -1.4844 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4327 2.7266 -0.7863 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0926 -3.3414 1.4823 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9841 3.2834 -0.7666 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3628 -2.1741 0.4505 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7013 1.5009 0.7031 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4434 1.0398 1.5146 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8353 2.3531 1.0213 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1525 -0.1864 -0.1521 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2578 2.0968 -0.0157 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3302 0.0992 1.9893 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2649 1.0672 0.5019 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5393 0.2545 0.7726 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1102 -0.9917 0.0887 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5370 0.4554 -0.2856 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0254 -1.4359 -1.0263 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1585 -0.8072 -1.4302 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8679 0.5027 -1.7879 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2166 -2.3721 -0.8068 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2943 1.6816 -0.9928 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6478 -0.5916 -0.1474 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8649 -1.2618 2.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1873 -3.5741 -1.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1003 2.9606 -1.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9231 -3.2495 1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9111 2.8266 0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9304 -4.3574 1.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0230 3.7050 1.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1044 1.2748 2.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4146 2.9116 1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0081 -0.4769 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1807 1.7716 -0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2131 0.5553 2.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8430 1.4877 1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6686 0.1035 1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1439 -1.1206 0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6099 0.9146 -1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9556 -1.1382 -2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1532 -0.8386 -1.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9419 0.3874 -1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2365 -2.7483 0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2668 1.8849 -1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7008 -0.9795 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0061 -1.9156 1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7889 -1.1721 2.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4027 -2.2345 0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6518 1.2382 1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2379 -3.2537 -2.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2866 -4.1767 -1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1019 3.2649 -2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6947 3.7741 -0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5361 3.3064 1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3570 3.6184 0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8682 -2.3776 0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7833 -1.8931 -1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7582 0.8479 -3.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5863 -0.4769 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2560 -2.7552 3.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2859 -5.1345 -2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9261 3.5529 -0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3760 -4.1581 2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4625 -5.3079 1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2294 -4.4391 0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0415 3.7983 2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3771 4.6972 1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7329 3.2764 2.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 25 1 0 0 0 0 2 21 1 0 0 0 0 2 24 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 32 1 0 0 0 0 5 31 1 0 0 0 0 5 33 1 0 0 0 0 6 20 1 0 0 0 0 6 64 1 0 0 0 0 7 22 1 0 0 0 0 7 65 1 0 0 0 0 8 28 1 0 0 0 0 8 66 1 0 0 0 0 9 29 1 0 0 0 0 9 67 1 0 0 0 0 10 30 1 0 0 0 0 10 68 1 0 0 0 0 11 33 1 0 0 0 0 11 69 1 0 0 0 0 12 34 1 0 0 0 0 12 70 1 0 0 0 0 13 35 1 0 0 0 0 13 71 1 0 0 0 0 14 36 1 0 0 0 0 14 72 1 0 0 0 0 15 37 2 0 0 0 0 16 38 2 0 0 0 0 17 26 1 0 0 0 0 17 37 1 0 0 0 0 17 58 1 0 0 0 0 18 27 1 0 0 0 0 18 38 1 0 0 0 0 18 59 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 34 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 29 1 0 0 0 0 26 48 1 0 0 0 0 27 33 1 0 0 0 0 27 49 1 0 0 0 0 28 31 1 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 32 1 0 0 0 0 30 52 1 0 0 0 0 31 35 1 0 0 0 0 31 53 1 0 0 0 0 32 36 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 M END > 70680316 > 1.2 > 1 23 18 20 28 22 27 3 17 25 7 14 9 24 12 2 26 16 15 8 21 6 11 5 10 13 19 4 > 51 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.57 16 -0.57 17 -0.73 18 -0.73 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.28 24 0.56 25 0.56 26 0.3 27 0.3 28 0.28 29 0.28 3 -0.56 30 0.28 31 0.28 32 0.28 33 0.56 34 0.28 35 0.28 36 0.28 37 0.57 38 0.57 39 0.06 4 -0.56 40 0.06 5 -0.56 58 0.37 59 0.37 6 -0.68 64 0.4 65 0.4 66 0.4 67 0.4 68 0.4 69 0.4 7 -0.68 70 0.4 71 0.4 72 0.4 8 -0.68 9 -0.68 > 14.6 > 30 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 16 acceptor 1 17 donor 1 18 donor 1 2 acceptor 1 3 acceptor 1 4 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 3 19 20 22 23 24 rings 6 4 25 26 29 30 32 rings 6 5 21 27 28 31 33 rings > 40 > 15 > 0 > 0 > 0 > 0 > 1 > 4 > 04367EFC00000001 > 105.6383 > 152.471 > 10258939 38 17756144849325863562 105312 117 16515693212437966347 10974685 15 17604433032202910954 11135926 11 18201159974434264974 11136131 41 18411409636671627714 1361 2 18127968809926408376 15082195 135 18342739577486658276 19958102 18 18116428137906107127 21033650 10 17385445422885599345 21987440 362 16086946259700988652 22393880 68 18187642513736176235 23559900 14 18342174432451495256 23572383 38 18410291436797127778 32027 91 18339082562783605218 4015057 19 18341621373939365648 4073 2 18409730668676484852 4098825 35 18342171168624301901 46194498 28 17971756824722261623 469060 322 14476682957839559594 5283173 99 18260266390791114512 6376802 90 18335132111872739785 6695519 79 17700979009623517266 > 719.31 15.61 5.36 2.2 6.3 2.15 -0.26 -0.18 6.87 1.54 -0.18 -1.99 1.05 5.05 > 1479.099 > 403.5 > 2 5 10 $$$$