68789059 -OEChem-04162413493D 54 57 0 1 0 0 0 0 0999 V2000 -5.1504 -0.6888 -1.3614 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5169 -3.7542 1.4044 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3948 1.9941 -0.7100 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1970 -0.9805 0.8346 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6521 3.6763 1.7245 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1880 -0.8456 -1.2030 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 1.5562 0.0488 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1124 2.5582 0.5799 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1218 -1.4261 -0.1692 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1101 3.4544 0.4230 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1982 -0.3553 -0.2991 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3038 3.3527 1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4209 -1.6576 -1.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1961 2.8390 -0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6612 0.9745 -0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4849 2.4105 1.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3946 -2.7718 -1.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6444 1.5147 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5901 -2.5679 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6016 1.3501 -0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0355 -1.7049 0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8402 0.8099 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6107 -3.2668 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7692 0.5242 -1.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2698 -1.5150 2.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0009 -0.0243 -1.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3674 -3.0853 1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9674 -0.1638 -2.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9294 -2.2068 2.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1174 1.7384 1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5862 -2.3612 0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8362 4.4253 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6804 -0.1836 0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0776 3.8500 2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5836 4.1289 0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8726 -0.7617 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1247 -1.9209 -2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0464 3.5328 -0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8278 2.7373 -1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2814 0.8626 -1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5139 1.6616 -0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3952 2.9985 1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3207 1.7853 2.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9043 -3.7407 -1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 -2.7922 -2.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0428 1.6739 0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0373 4.2499 2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5599 -1.6583 -0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6558 0.9115 0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9664 -3.9523 -0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9662 0.4058 -2.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6044 -0.8321 2.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0942 -0.8110 -2.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5217 -2.0618 3.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 8 1 0 0 0 0 3 20 1 0 0 0 0 4 9 1 0 0 0 0 4 21 1 0 0 0 0 5 10 1 0 0 0 0 5 47 1 0 0 0 0 6 11 1 0 0 0 0 6 48 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 46 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 49 1 0 0 0 0 23 27 2 0 0 0 0 23 50 1 0 0 0 0 24 28 2 0 0 0 0 24 51 1 0 0 0 0 25 29 2 0 0 0 0 25 52 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 68789059 > 1.2 > 1 5 84 140 105 178 177 141 73 36 33 172 28 4 144 71 80 50 176 9 130 56 52 31 23 59 115 101 32 60 95 118 145 44 30 138 22 139 8 17 77 170 55 69 171 89 53 147 75 37 158 6 132 128 113 104 150 127 41 57 109 18 25 112 79 90 43 48 63 120 125 157 88 131 149 14 151 106 19 3 67 111 152 78 99 116 164 76 129 54 96 46 117 103 97 148 134 100 68 94 174 61 38 11 161 123 35 160 137 13 143 45 133 64 162 47 142 58 7 2 51 85 155 24 146 62 102 65 122 159 21 66 166 110 70 98 10 15 126 180 124 107 92 154 20 135 39 83 34 156 86 74 179 163 49 114 136 42 81 121 82 72 40 93 173 27 119 16 87 153 91 26 167 12 165 168 175 169 29 108 > 36 1 -0.19 10 0.28 11 0.28 14 0.27 15 0.27 16 0.14 17 0.14 18 -0.14 19 -0.14 2 -0.19 20 0.08 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.19 27 0.19 28 -0.15 29 -0.15 3 -0.36 4 -0.36 46 0.36 47 0.4 48 0.4 49 0.15 5 -0.68 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.68 7 -0.9 8 0.28 9 0.28 > 7.6 > 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 cation 1 7 donor 6 18 20 22 24 26 28 rings 6 19 21 23 25 27 29 rings 6 3 8 12 16 18 20 rings 6 4 9 13 17 19 21 rings > 29 > 2 > 2 > 0 > 0 > 0 > 1 > 1 > 0419A34300000001 > 69.7744 > 60.958 > 10119406 146 17903656090420465974 10721379 63 17402830875686535581 108634 29 18408892832421630358 11014199 57 17328287062298814235 12156800 1 16226886834254190667 12293681 4 18339085895736028342 12422481 6 17756169013318604283 12553582 1 18199173019204767773 12596599 1 17842280267827777597 128993 33 17405140730156330787 13149001 5 18335420209472392298 13402501 40 18263646319457172663 14787075 74 18408885126980951455 14931854 50 18409165489408126044 17492 54 18114179713704503494 19026451 147 18054191450631768943 19319366 153 16026804975010775474 19930381 70 18343018912994487007 20764821 26 18194409011536241736 20775438 99 17768217435301571831 20905425 154 17829043556816296971 23419403 2 18191597564609645787 238 59 18335414677512641913 238918 7 17474093784045434873 25265897 201 15751823215852316150 35225 105 17749384879828756922 392239 28 18264507130162344883 437795 51 18335420210432631111 4409770 3 16610802411603763908 463206 1 18413111636698768169 563151 248 16982964622151999224 6287921 2 17983859982042749735 6376802 137 17845650344851819776 7097593 13 16173142241752605811 > 553.8 6.96 5.18 1.97 0.85 0.67 0.16 0.03 -3.61 -0.05 2.56 -0.89 -0.76 0.12 > 1193.601 > 304.7 > 2 5 10 $$$$