60160036 -OEChem-05052413353D 89 94 0 1 0 0 0 0 0999 V2000 0.3550 0.3719 2.2650 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5993 3.6460 2.7485 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8862 -2.1253 -2.2592 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6886 -1.1584 -2.8085 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2838 -2.6822 2.5155 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 -0.0139 -0.9909 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7646 0.2829 -1.1507 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7134 -2.8728 1.4572 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5669 2.9541 -0.8166 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5665 0.3024 -0.9371 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7037 -2.2561 1.3842 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5539 -0.9374 0.4829 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7381 0.9057 -0.0592 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7537 -2.4216 -1.1349 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5464 -3.3453 -0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 -2.9999 -2.1779 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3781 -2.9520 0.1690 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4555 -2.2217 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3553 -2.6295 1.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6505 -2.1013 -1.0516 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7983 -2.0684 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3366 -1.8070 -0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3280 -1.0484 -1.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2020 -3.1472 -3.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3666 -1.9349 2.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5655 -0.8852 -1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5923 -1.9314 0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8936 -0.5292 2.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7978 -0.9829 1.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4049 0.1782 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9781 -0.4533 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3427 1.3371 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2300 0.0729 -3.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0526 0.5707 2.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2622 -0.3380 2.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5569 1.4630 -1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7487 1.8136 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5799 1.8618 2.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7894 0.9532 2.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9482 2.0530 2.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6520 2.6597 -1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1476 1.3851 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0791 3.8701 -0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3837 2.5614 -1.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1728 1.8879 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2376 4.9824 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5422 3.6736 -1.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2935 1.0608 0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8734 0.1118 -0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9692 4.8841 -1.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9158 -4.3618 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0463 -3.4223 -1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0993 -3.9927 -1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9505 -3.8686 0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2678 -3.0076 -1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3888 -2.0635 1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6371 -1.8535 -1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8695 -0.8404 0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2187 -2.2121 -4.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2158 -3.6131 -3.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8784 -3.8051 -4.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1529 -2.6819 2.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6866 -2.0533 3.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1663 -0.9269 -2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2374 -0.8570 -0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6389 -0.3697 2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9982 -2.0061 1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6196 -0.2224 -1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3740 0.5404 -0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1557 -1.0888 -0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8807 -0.4682 1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0899 1.7776 0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2380 2.1260 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3474 -0.1622 -4.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0839 0.6945 -3.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4188 0.6025 -2.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9338 -1.1762 3.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2096 1.5037 -0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1695 1.4542 -2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9257 2.7208 2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8568 1.0877 3.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0671 3.9600 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0421 1.6415 -2.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1218 2.7427 1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5705 5.9251 -0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5574 3.5986 -2.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2836 1.1455 0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3564 -0.7229 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3145 5.7504 -1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 40 1 0 0 0 0 3 16 1 0 0 0 0 3 20 1 0 0 0 0 4 23 1 0 0 0 0 4 33 1 0 0 0 0 5 19 2 0 0 0 0 6 23 2 0 0 0 0 7 26 1 0 0 0 0 7 36 1 0 0 0 0 8 27 2 0 0 0 0 9 37 2 0 0 0 0 10 42 1 0 0 0 0 10 49 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 25 1 0 0 0 0 12 27 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 23 1 0 0 0 0 15 17 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 24 1 0 0 0 0 16 53 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 17 54 1 0 0 0 0 18 21 2 0 0 0 0 20 21 1 0 0 0 0 20 26 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 22 27 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 28 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 28 34 2 0 0 0 0 28 35 1 0 0 0 0 29 31 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 32 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 38 1 0 0 0 0 35 39 2 0 0 0 0 35 77 1 0 0 0 0 36 41 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 37 42 1 0 0 0 0 38 40 2 0 0 0 0 38 80 1 0 0 0 0 39 40 1 0 0 0 0 39 81 1 0 0 0 0 41 43 2 0 0 0 0 41 44 1 0 0 0 0 42 45 2 0 0 0 0 43 46 1 0 0 0 0 43 82 1 0 0 0 0 44 47 2 0 0 0 0 44 83 1 0 0 0 0 45 48 1 0 0 0 0 45 84 1 0 0 0 0 46 50 2 0 0 0 0 46 85 1 0 0 0 0 47 50 1 0 0 0 0 47 86 1 0 0 0 0 48 49 2 0 0 0 0 48 87 1 0 0 0 0 49 88 1 0 0 0 0 50 89 1 0 0 0 0 M END > 60160036 > 1.4 > 20 108 107 13 88 89 59 111 69 51 41 43 110 32 86 126 118 125 109 80 127 85 34 22 61 44 11 113 129 75 95 66 17 40 101 24 98 19 83 115 117 15 130 120 73 57 87 104 8 72 65 94 64 123 128 67 135 37 70 63 91 56 52 122 138 2 21 18 36 54 136 92 100 119 58 131 31 133 28 10 121 116 102 90 42 79 97 93 50 140 96 33 77 112 137 99 106 25 26 38 62 53 27 46 30 14 82 105 84 114 48 76 29 7 141 1 5 68 16 132 4 124 78 55 49 74 39 134 139 60 35 71 12 9 81 103 47 3 23 45 6 > 60 1 -0.18 10 -0.28 11 -0.47 12 -0.66 13 -0.66 14 0.2 16 0.28 17 0.06 18 -0.03 19 0.57 2 -0.18 20 0.42 21 -0.29 22 0.06 23 0.66 25 0.44 26 0.28 27 0.57 28 -0.14 29 0.3 3 -0.56 30 0.3 31 0.3 32 0.3 33 0.28 34 0.18 35 -0.15 36 0.42 37 0.71 38 -0.15 39 -0.15 4 -0.43 40 0.18 41 -0.14 42 0.05 43 -0.15 44 -0.15 45 -0.15 46 -0.15 47 -0.15 48 -0.15 49 -0.01 5 -0.57 50 -0.15 56 0.15 6 -0.57 7 -0.56 77 0.15 8 -0.57 80 0.15 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 88 0.15 89 0.15 9 -0.57 > 15.4 > 13 1 10 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 10 42 45 48 49 rings 6 11 14 15 17 18 19 rings 6 12 13 29 30 31 32 rings 6 28 34 35 38 39 40 rings 6 3 14 16 18 20 21 rings 6 41 43 44 46 47 50 rings > 50 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 0395F82400000014 > 139.5134 > 66.014 > 10673678 19 18342185500170636862 10677351 27 13398628394986526295 10816530 90 18333731325184240769 12355185 293 13254807798427606203 12422481 6 14709704820042049658 12522641 24 10809351065670535719 12741549 16 18127130776218940374 12925494 130 18261681492283884157 15082195 135 18341901774783900809 19053607 189 18268144443043932513 3493558 16 18266480839517886036 4066623 53 18125159338700073106 4112364 45 17749663069313741465 5109719 28 18260836982140390313 5951187 136 18334300859422597494 > 970.82 21.16 5.56 3.53 79.06 3.84 -0.66 18.37 1.45 -8.25 2.18 -6.25 -0.39 1.5 > 2086.188 > 533.5 > 2 5 10 $$$$