70521202 -OEChem-04242421043D 57 58 0 1 0 0 0 0 0999 V2000 -0.6217 -3.6450 0.2995 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9237 2.1862 -1.3087 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3722 2.5986 0.8627 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0109 -0.9539 -0.9680 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8099 1.6507 -0.0489 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5836 -0.2947 -0.3031 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.2176 -2.0072 0.7743 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7835 3.0999 -0.2597 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1504 -1.6329 -0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1224 -2.7642 -0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9938 -0.1715 1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3246 -2.9595 0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5254 -0.6034 1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6423 0.7080 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9155 -2.4781 0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9999 2.0560 -0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1891 -1.5007 0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2878 -1.6976 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4724 -0.8210 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4175 4.4913 -0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6985 -1.3020 -0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3673 0.4900 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4883 1.3202 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8193 -0.4718 -0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7143 0.8393 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0837 3.0108 1.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2922 -0.7904 -2.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6161 1.6430 1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6736 -1.6375 -1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9060 -1.8705 0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4470 -2.6015 -1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6708 -3.6917 -0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5872 -0.7033 1.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9933 0.8781 1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9490 -2.8798 1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9235 -3.9791 0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9522 0.0253 0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1320 -0.4078 2.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2448 0.5025 -1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3219 0.7346 0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 -0.6828 1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6788 2.8950 0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.5513 -0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3495 4.5972 -0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9951 4.9147 -1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6734 5.0090 0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7920 -2.3235 -0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3979 0.8461 0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1783 4.0498 1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7537 2.4304 2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 3.0062 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2782 -1.2175 -2.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3088 0.2708 -2.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5502 -1.3197 -2.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4465 2.3385 0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0252 0.6439 1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0357 1.9731 1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 16 2 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 4 24 1 0 0 0 0 4 27 1 0 0 0 0 5 25 1 0 0 0 0 5 28 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 3 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > 70521202 > 1 > 2 34 68 86 66 79 39 37 45 130 14 73 158 48 141 154 102 91 135 72 120 131 105 70 89 76 50 29 54 155 93 46 159 116 142 113 65 149 17 7 43 62 99 69 123 27 117 55 121 100 20 124 13 127 49 10 71 147 36 97 64 156 19 11 145 122 67 24 103 87 77 133 104 92 53 132 3 42 82 114 151 101 18 41 96 125 146 111 38 84 25 94 134 6 153 26 32 126 136 12 85 75 108 4 61 88 98 119 60 112 80 58 28 81 110 22 23 21 107 8 115 15 57 137 90 40 106 150 144 74 56 83 139 44 118 148 157 128 47 33 51 129 109 9 143 5 30 59 78 95 35 63 138 16 1 31 152 52 140 > 32 1 -0.57 11 0.27 12 0.3 13 0.3 14 0.33 15 0.62 16 0.57 17 -0.14 18 -0.18 19 0.03 2 -0.57 20 0.3 21 -0.15 22 -0.15 23 0.08 24 0.08 25 0.08 26 0.28 27 0.28 28 0.28 3 -0.36 4 -0.36 41 0.15 42 0.37 43 0.15 47 0.15 48 0.15 5 -0.36 6 -0.81 7 -0.66 8 -0.73 9 0.27 > 10.4 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 donor 6 19 21 22 23 24 25 rings 7 6 7 9 10 11 12 13 rings > 28 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 0434117200000002 > 100.9905 > 45.682 > 10670039 82 18259702302787469351 10763959 59 18411705426098979124 10864689 126 18265612070128155692 12107183 9 18043514050280971002 13402501 40 18409446985765116557 13944108 23 17760928442224775053 14223995 32 18338222774454898824 14251764 38 18335983181143691621 14251764 75 18123754145982127281 14347329 18 18040720251089682516 15183329 4 18410295822138461930 15419008 42 18059298665021292558 16989378 47 16127000442309671494 21033648 144 18056484078151368362 21033648 29 18335138700083273976 21279426 13 18342182154807675486 21709351 56 18130793381766808190 21859007 373 18411972577523183976 22393880 68 18412259545330764043 23559900 14 18059295469475797298 23569914 152 17410787860626474518 2838139 119 18410008827696077231 508706 21 18334572490560794171 5252454 2 18041552530152644149 5283173 99 18411979182739890627 7288768 16 17749393608072714595 > 531.94 18.03 4.61 1.27 6 2.72 -0.35 10.19 -5.36 -7.25 0.26 1.2 0.08 3.19 > 1089.705 > 306 > 2 5 10 $$$$