68281277 -OEChem-04262423513D 82 86 0 1 0 0 0 0 0999 V2000 -1.8694 1.4943 0.7818 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4515 1.6389 -0.3950 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0679 -0.9648 3.0448 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8522 -3.7947 -1.6523 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 3.2914 -2.2507 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1388 -0.2450 0.0302 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1138 -0.2989 1.8386 N 0 0 1 0 0 0 0 0 0 0 0 0 0.1585 2.9991 -0.4679 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5715 4.1167 1.6978 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8827 -0.9447 0.9084 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0156 0.3356 0.7947 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9255 -1.0388 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0785 0.5190 1.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1827 -0.9051 0.8062 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0143 -2.2083 0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3791 1.0394 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0523 1.9654 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2736 1.7562 -1.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5032 -0.1015 2.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4255 -1.0986 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0492 0.3142 0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7697 -0.5041 3.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0494 2.7145 -1.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4923 2.2917 -2.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9881 -0.7003 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 3.2332 -2.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4810 3.0212 -3.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4795 -1.7903 -0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3665 -0.5506 0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3491 -2.7307 -0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.2624 -1.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2360 -1.4910 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7274 -2.5810 -0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5031 3.5605 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8216 3.2883 -0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2176 4.1106 1.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7787 -4.4738 -1.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8102 3.5821 0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2780 4.3677 2.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7824 -4.7997 0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6945 -4.8331 -1.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7017 -5.4850 0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3861 -5.5183 -1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3825 -5.8440 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4252 -0.9186 1.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4508 0.2647 -0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4793 -0.7321 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2471 -2.0768 -0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6324 0.2339 2.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1847 1.5715 2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8248 -1.8982 1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4903 -2.3100 -0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6592 -3.0904 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3174 -2.2679 1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5921 0.3262 2.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2080 0.7146 1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9581 -0.1709 -0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1390 -1.7511 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1720 -1.5779 -1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5383 0.7542 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 1.1255 1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0900 -1.0093 3.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 0.4398 3.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6449 -1.1557 3.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4403 2.1485 -2.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5321 3.8521 -2.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6499 3.4415 -4.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1428 2.8342 0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2480 -0.4233 3.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4149 -1.8623 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7773 0.2913 0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3091 -1.3750 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4097 -3.3106 -1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0868 2.8528 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2142 4.3690 1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8541 3.3858 0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1095 4.8019 2.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6229 -4.5508 0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6861 -4.5810 -2.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7059 -5.7418 1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2307 -5.7972 -1.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2240 -6.3771 0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 16 2 0 0 0 0 3 19 1 0 0 0 0 3 69 1 0 0 0 0 4 30 1 0 0 0 0 4 37 1 0 0 0 0 5 31 2 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 31 1 0 0 0 0 8 68 1 0 0 0 0 9 38 2 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 45 1 0 0 0 0 11 13 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 25 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 24 65 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 28 30 1 0 0 0 0 28 70 1 0 0 0 0 29 32 2 0 0 0 0 29 71 1 0 0 0 0 30 33 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 72 1 0 0 0 0 33 73 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 38 1 0 0 0 0 35 74 1 0 0 0 0 36 39 2 0 0 0 0 36 75 1 0 0 0 0 37 40 2 0 0 0 0 37 41 1 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 40 42 1 0 0 0 0 40 78 1 0 0 0 0 41 43 2 0 0 0 0 41 79 1 0 0 0 0 42 44 2 0 0 0 0 42 80 1 0 0 0 0 43 44 1 0 0 0 0 43 81 1 0 0 0 0 44 82 1 0 0 0 0 M END > 68281277 > 1.2 > 2 68 87 48 28 39 75 5 60 34 10 107 93 47 106 105 67 30 62 110 43 116 53 46 66 115 92 13 27 112 58 98 37 102 6 113 81 45 22 61 85 97 101 44 99 76 104 52 15 3 103 26 95 89 109 69 78 8 51 77 54 25 59 111 14 38 29 94 86 84 23 64 65 11 36 20 16 108 56 100 12 57 33 63 83 7 72 17 71 79 9 90 88 82 4 32 74 50 49 114 80 55 41 24 35 42 40 96 91 73 18 19 70 1 21 31 > 59 1 -0.36 11 0.28 12 0.3 13 0.27 14 0.3 16 0.54 17 0.08 18 0.09 19 0.28 2 -0.57 21 0.41 22 0.27 23 0.12 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.08 31 0.54 32 -0.15 33 -0.15 34 0.09 35 -0.15 36 -0.15 37 0.08 38 0.16 39 0.16 4 -0.17 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 -0.57 6 -0.66 65 0.15 66 0.15 67 0.15 68 0.37 69 0.4 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.55 80 0.15 81 0.15 82 0.15 9 -0.62 > 12 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 donor 1 9 acceptor 6 17 18 23 24 26 27 rings 6 25 28 29 30 32 33 rings 6 37 40 41 42 43 44 rings 6 9 34 35 36 38 39 rings > 44 > 2 > 1 > 0 > 0 > 0 > 1 > 2 > 0411E3BD00000002 > 165.5071 > 65.975 > 10653451 467 18261968396558511475 11285246 1 16538758462718165966 11513181 2 18339355383279434359 12422481 6 18043802294026107849 1361 2 18338797935094937183 4093350 32 18411702115064621497 46194498 28 18409164415624012166 > 856.23 10.86 9.16 2.51 10.34 8.3 0.29 -2.59 2.79 -9.36 -2.96 1.48 -1.21 4.31 > 1849.117 > 464.7 > 2 5 10 $$$$