56951845 -OEChem-05082415053D 53 54 0 0 0 0 0 0 0999 V2000 0.8013 -1.6800 0.4248 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8247 0.8023 -0.5627 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8352 4.5032 0.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1946 -0.2975 -0.1235 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9162 0.9919 0.0087 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5632 2.3202 -0.5207 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8810 1.1154 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0883 1.6768 0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7685 0.9588 1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4535 -0.9323 -1.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3478 -0.4639 0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3012 0.3693 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4759 0.9732 -0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2587 -1.1045 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5215 -1.8642 0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7296 -1.2208 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7637 0.2311 -0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2686 -0.7718 -2.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6450 -1.9337 1.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5028 -3.2466 0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9216 -1.9556 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4404 2.7530 -1.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7580 3.2907 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6913 -3.9766 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8990 -3.3320 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8779 2.7936 1.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2697 1.3278 -1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7947 1.7082 -0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6979 1.6691 1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8785 2.7350 0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2703 1.4655 2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9886 -0.0551 1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3579 -0.5362 -1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5883 -2.0117 -1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2444 0.0281 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1378 -0.0123 1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9233 1.8893 -0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3494 -1.5068 -3.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2376 0.2063 -2.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3144 -0.9584 -1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7412 -2.4913 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3477 -2.0304 1.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1180 -2.4149 0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5741 -3.7732 0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8760 -1.4754 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2955 2.3718 -2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5135 2.3592 -2.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4258 3.8430 -1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6747 -5.0483 0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8237 -3.9012 0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9506 2.3121 2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0682 3.6406 2.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7135 2.0950 1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 17 2 0 0 0 0 3 23 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 37 1 0 0 0 0 6 13 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 18 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 19 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 21 25 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 26 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 M END > 56951845 > 1 > 11 45 85 86 57 160 166 115 67 102 154 71 143 78 69 98 54 156 141 52 162 118 120 139 170 129 134 158 123 161 20 176 35 62 116 103 124 40 33 18 159 95 147 77 122 99 4 106 140 80 13 30 112 100 151 14 153 66 47 163 168 125 73 6 39 172 10 21 63 174 138 130 27 81 173 70 7 25 137 146 111 133 169 104 76 132 178 61 64 92 26 90 96 82 65 23 19 131 175 49 2 75 37 79 9 60 144 38 145 87 167 142 93 117 68 41 152 135 12 148 164 72 121 126 16 105 114 177 3 55 97 36 101 150 136 107 15 128 17 44 91 88 59 28 58 53 32 83 110 127 24 46 5 149 51 8 56 1 113 94 108 31 34 165 84 89 50 157 74 42 48 171 155 43 119 22 109 29 > 28 1 -0.57 10 0.27 11 0.27 12 0.11 13 0.12 14 0.47 15 0.09 16 0.09 17 0.47 2 -0.57 20 -0.15 21 -0.15 22 0.3 23 0.57 24 -0.15 25 -0.15 26 0.06 3 -0.57 37 0.4 4 -0.81 44 0.15 45 0.15 49 0.15 5 -0.87 50 0.15 6 -0.47 7 0.27 9 0.37 > 9 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 6 12 13 14 15 16 17 rings 6 15 16 20 21 24 25 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 036504250000000B > 87.1804 > 40.617 > 1100329 8 18338804524128826097 11578080 2 14111117448138303009 12403259 226 18339353171355510760 12788726 201 18263940971736334822 12969540 37 17472411531471338503 13140716 1 18338799025879356971 138480 1 16249126187576526233 14251757 17 18058452006802533146 14790565 3 18122914122992540337 14863182 85 16173130851752700423 14866123 147 18340487764318254867 15042514 8 18408320012453871747 15664445 248 17763481899082312868 1813 80 18120666982917431215 20600515 1 18262795302021487869 23557571 272 18339365291763542182 23559900 14 18339917216842324440 23845131 108 17978803307441364313 350125 39 18193270802274572289 3886686 26 17759485956152227250 460360 51 18192724340869464074 508706 21 18271252603807242550 5104073 3 18343018943143576674 7399639 24 17984972954873706080 79837 15 18196940963355541136 81228 2 18263095438266913992 9709674 26 18272936012112597892 > 502.52 9.46 4.97 1.42 13.16 1.65 -0.51 -6.53 0.22 -6.12 0.87 1.09 0.59 0.31 > 1047.272 > 286.5 > 2 5 10 $$$$