68817149 -OEChem-03282408023D 68 71 0 1 0 0 0 0 0999 V2000 4.3565 -0.9851 -1.1013 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4675 -0.0474 -2.1171 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.3287 -2.2238 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7737 -2.3018 -1.2834 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1837 0.0852 -0.4139 N 0 0 1 0 0 0 0 0 0 0 0 0 -4.1411 -1.9370 -0.9358 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0149 2.8573 1.0895 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7965 -0.2524 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2477 -0.7475 1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6175 -0.9472 -1.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8420 -1.2734 -0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6695 -0.5864 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8044 -0.7846 -1.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2105 -0.4711 0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2221 -1.0066 -1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6487 1.4454 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5591 -1.1173 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5420 2.4579 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5456 -1.8905 -1.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3347 -1.0846 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4372 -2.1156 1.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6286 -0.2233 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1229 2.9254 -1.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3845 -2.2198 2.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5761 -0.3277 1.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6316 -1.6185 0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7731 0.1966 -0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0968 3.8634 -1.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4540 -1.3259 2.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0197 3.7699 1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5294 4.2990 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3672 -0.8711 1.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5086 0.9441 0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8056 0.4103 1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5926 1.2089 2.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6002 0.8110 -0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1509 -0.1914 1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0688 -1.8045 1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8445 -2.0168 -1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3089 -0.5363 -2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7069 -2.3559 -0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9063 0.4825 0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3785 -0.9995 1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9081 -1.3370 -2.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9674 0.2740 -2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3805 -1.5424 0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3264 -0.0143 1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4502 1.7790 -0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0718 1.4176 0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8341 -2.6777 -0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9161 -2.9217 -1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6586 -1.4849 -2.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6103 -2.8196 1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7423 0.5635 -0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5713 2.5774 -2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2890 -2.9963 2.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4084 0.3688 1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2952 -2.6156 1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5474 0.6255 -1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7393 4.2533 -2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1914 -1.4067 3.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6105 4.0760 1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2719 5.0290 -0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5909 -1.2972 2.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8428 1.9420 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1926 0.5593 3.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 1.8863 2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9193 1.8023 3.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 17 1 0 0 0 0 2 15 2 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 6 50 1 0 0 0 0 7 18 1 0 0 0 0 7 30 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 36 1 0 0 0 0 9 12 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 13 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 16 18 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 21 24 1 0 0 0 0 21 53 1 0 0 0 0 22 25 2 0 0 0 0 22 54 1 0 0 0 0 23 28 1 0 0 0 0 23 55 1 0 0 0 0 24 29 2 0 0 0 0 24 56 1 0 0 0 0 25 29 1 0 0 0 0 25 57 1 0 0 0 0 26 32 1 0 0 0 0 26 58 1 0 0 0 0 27 33 2 0 0 0 0 27 59 1 0 0 0 0 28 31 2 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 32 34 2 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 34 35 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 M END > 68817149 > 1.2 > 1 223 220 66 213 170 109 168 153 62 215 59 209 34 118 183 52 202 214 212 89 141 165 102 113 88 218 137 33 174 189 80 110 43 86 178 169 136 29 145 60 93 47 132 57 75 150 222 207 105 149 193 64 194 16 221 83 146 227 180 196 100 4 120 228 49 179 159 203 8 106 211 116 81 104 154 156 119 164 216 3 143 84 24 133 65 68 30 225 208 188 79 139 37 53 135 197 127 48 35 99 206 95 6 82 55 186 74 210 142 20 160 58 175 140 94 230 87 108 39 195 229 182 70 204 185 205 125 115 144 45 152 27 147 123 226 201 41 112 187 103 166 76 101 117 2 158 224 200 90 96 191 129 10 163 190 181 32 114 198 15 71 122 42 85 171 155 61 50 77 192 56 19 124 172 31 78 14 167 28 217 97 67 17 131 107 98 161 11 134 219 151 12 46 176 21 173 36 128 9 91 130 5 54 177 51 184 44 199 111 13 25 121 72 138 40 162 22 69 92 157 18 73 7 148 23 126 26 63 38 > 44 1 1.45 11 0.06 14 0.36 15 0.57 16 0.5 17 -0.01 18 0.17 19 0.44 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 0.16 31 -0.15 32 -0.15 33 -0.15 34 -0.14 35 0.14 4 -0.65 5 -0.85 50 0.37 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.62 > 11.2 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 6 17 21 22 24 25 29 rings 6 20 26 27 32 33 34 rings 6 7 18 23 28 30 31 rings 6 8 9 10 11 12 13 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 041A10FD00000001 > 70.5449 > 45.692 > 11456790 92 18187363216265647712 11828532 37 14707217621376319206 12107183 9 18342736355912981479 12422481 6 18410576228201144349 12522641 33 10952053364568129629 12539747 167 17390482135345378076 13150687 139 9295011336377250920 13782708 43 17531238474496297187 14294032 229 17559695961648321305 14849402 71 18262522618647874093 15021287 119 18341890814528411119 15183329 4 18201721756267566215 19301679 30 18264764351759954298 21781051 124 15140966144780876282 21927370 108 18261668165606915404 24771293 8 17988632043523574062 249057 25 17916579981820086431 249057 3 18341610447331788831 3178227 256 18259987071640345979 4144715 1 18268158741717891999 4169191 19 13901908934036295075 4173938 306 14045741534632837537 58083652 198 18335973255848706741 6058803 2 17839450438546644167 9962374 69 18267571580823022095 > 691.58 24.33 3.79 2.2 27.97 5.78 -0.32 -11.71 -15.59 -3.28 -0.02 0.75 -0.5 -2.77 > 1453.592 > 389.5 > 2 5 10 $$$$