20853616 -OEChem-04192421223D 49 51 0 0 0 0 0 0 0999 V2000 7.3937 3.0077 -0.6628 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.0514 0.3260 1.4406 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4270 -2.4916 -0.0381 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5722 -0.1698 -0.9449 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7869 1.8304 0.3294 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7855 -0.2146 1.1557 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4224 0.0576 0.4906 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 -0.3441 0.2915 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2339 -1.4377 1.1021 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0584 -1.2763 0.8398 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1803 2.0714 0.9355 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2117 -0.0704 1.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1357 0.7616 0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3011 0.0648 0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0608 -0.0703 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5102 0.0981 -0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 0.6018 0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9973 -0.1307 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8106 0.2317 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8674 -1.2095 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2863 0.0033 -1.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4690 1.1735 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8868 0.2705 -0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2092 -0.9840 -0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3626 0.0421 -2.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8109 1.3988 -0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6627 0.1756 -2.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6808 0.3200 -0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2692 -0.8935 2.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9407 -3.1422 -1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3634 0.8565 1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5056 -0.9109 2.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6591 0.1359 1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3714 -1.3227 0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3136 -0.1023 -2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5188 2.7885 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1228 2.4147 1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8553 2.0544 -0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9025 0.3752 -0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8930 -1.8193 -0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1896 -0.0317 -3.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5006 0.2059 -2.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7289 0.4806 -0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1746 -1.3888 1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4092 -1.5629 2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4036 -0.6566 3.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5901 -4.1387 -0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7427 -3.2497 -1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1035 -2.5877 -1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 19 1 0 0 0 0 2 29 1 0 0 0 0 3 20 1 0 0 0 0 3 30 1 0 0 0 0 4 15 2 0 0 0 0 5 17 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 33 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 2 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 16 21 2 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 35 1 0 0 0 0 22 26 2 0 0 0 0 22 38 1 0 0 0 0 23 27 1 0 0 0 0 23 39 1 0 0 0 0 24 28 2 0 0 0 0 24 40 1 0 0 0 0 25 27 2 0 0 0 0 25 41 1 0 0 0 0 26 28 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > 20853616 > 1.2 > 2 117 94 47 75 30 67 122 105 37 44 90 99 113 106 108 33 110 81 15 127 1 120 79 53 45 96 103 83 32 16 77 71 131 100 78 49 95 86 29 50 41 82 8 114 64 28 65 63 98 12 20 129 133 36 72 57 60 43 40 135 51 116 92 87 134 80 7 23 10 89 125 102 91 85 111 126 52 104 136 25 55 39 35 74 56 58 73 66 119 27 132 76 62 6 48 4 101 9 34 130 97 42 69 70 109 88 61 59 124 13 5 38 14 137 107 118 68 84 46 54 19 31 3 93 112 115 18 17 123 21 121 26 128 11 22 24 > 41 1 -0.18 10 -0.23 11 -0.88 12 0.32 13 -0.07 14 0.14 15 0.57 16 0.12 17 0.72 18 0.12 19 0.08 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.18 27 -0.15 28 -0.15 29 0.28 3 -0.36 30 0.28 33 0.37 34 0.37 35 0.15 36 0.4 37 0.4 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 0.31 7 -0.55 8 -0.55 9 -0.42 > 9 > 11 1 11 cation 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 donor 5 6 9 10 13 14 rings 6 16 19 21 23 25 27 rings 6 18 20 22 24 26 28 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 013E337000000002 > 97.8148 > 55.822 > 10 15 14634865315805055645 10299344 5 17560801026341099893 10369192 42 17022895753726884367 10533779 47 10879722025919981949 10835480 77 18262522602158834760 11135609 127 18263644130042528692 11135926 11 18412545397233012427 11456790 92 8214150638338017254 11719270 70 13830132801715376508 12082328 90 18410859846223610225 12838862 33 18411412948228471960 13533116 47 18202565047627044658 14068700 675 16630524046859698201 14251764 18 17489870440411803589 14294032 229 16271106816748548097 14344974 204 13325704419703493205 150020 25 17822008692548427903 15119646 104 17775005652450221998 15183329 4 18202559579558618439 15198563 99 18187645735089295428 1577012 14 17703792513754908203 19841028 212 15195021396836157196 20157964 124 18409733959212199342 20554085 129 16153421762333135344 21150785 3 17989487433457726760 21792961 116 18113898230280302898 22224240 67 8502653714215640113 23522609 53 17559420044137804072 23559900 14 18268710679158843744 23576562 1 18042399313404963605 3004659 81 16415477181310230000 3534868 343 18200606813313276068 3633792 109 18407761421966245256 3711267 37 15574998313233698445 5219985 9 17632858620289916305 5758199 1 12829206659356217017 59682541 35 12607396698691686598 59682541 52 18411696574282184414 6081469 158 17822294549236000854 9689198 14 17240480312374155197 > 565.89 28.42 2.06 1.76 11.15 0.32 -0.51 -3.05 -10.04 -6.52 -0.39 4.81 0.19 1.14 > 1204.119 > 314.7 > 2 5 10 $$$$