69830391 -OEChem-03282408063D 73 77 0 1 0 0 0 0 0999 V2000 0.9661 4.6060 -1.7238 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0776 -3.2729 2.2242 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6581 0.3616 3.3526 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7743 1.4609 -1.4017 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0324 -3.1231 -2.4732 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1684 -2.9523 -0.1278 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9796 1.5106 1.3183 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2323 -1.2306 -1.3673 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7710 2.0920 -0.0866 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8116 1.5934 2.2857 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8874 2.3639 0.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1655 0.4217 2.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2555 1.0546 2.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1786 2.2826 0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4849 2.5034 3.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2288 -0.5361 1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3741 1.2212 1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0989 3.0771 0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5254 2.9031 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7418 -1.6843 0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2332 3.7095 -0.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5566 0.0755 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5351 3.6232 -1.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9726 -1.4547 0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4353 -2.9518 1.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2486 0.2486 -1.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0247 -1.1726 0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8968 -2.4925 0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3596 -3.9895 1.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4084 -0.8263 -1.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5904 -3.7598 0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1846 -2.2474 -0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8764 -2.0742 -1.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1798 -2.2536 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4661 1.5480 -2.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4259 -0.8881 -2.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4632 -4.3708 -2.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2451 0.1533 -1.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8381 1.4829 -1.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4141 -0.2081 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6291 2.4053 -0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1345 0.7901 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1803 -0.1268 3.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1864 0.7939 2.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5113 1.9474 4.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2087 3.3227 3.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5107 2.9500 3.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2251 -0.0262 0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2479 -0.9014 1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8747 2.1392 0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8429 0.9459 2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1026 3.1382 0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5250 2.8548 -1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7878 4.1195 -2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1965 -0.4500 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5122 -1.3362 1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1354 -4.9831 1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9342 -0.7607 -2.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2948 -4.5830 0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7524 -3.1903 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8165 2.5805 -2.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3554 0.9087 -2.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7989 1.3558 -3.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3922 -0.7181 -1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0140 -1.7966 -2.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1137 -0.5160 -3.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3730 -4.3069 -1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9289 -4.7544 -1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6802 -5.0909 -2.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9316 1.7987 -1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7612 -1.2353 -0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3554 3.4549 -0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0531 0.5603 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 25 1 0 0 0 0 3 13 2 0 0 0 0 4 26 1 0 0 0 0 4 35 1 0 0 0 0 5 33 1 0 0 0 0 5 37 1 0 0 0 0 6 34 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 8 34 1 0 0 0 0 8 36 1 0 0 0 0 8 64 1 0 0 0 0 9 41 2 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 14 19 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 20 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 22 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 21 2 0 0 0 0 18 52 1 0 0 0 0 19 23 2 0 0 0 0 19 53 1 0 0 0 0 20 24 1 0 0 0 0 20 25 2 0 0 0 0 21 23 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 54 1 0 0 0 0 24 28 2 0 0 0 0 24 55 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 32 2 0 0 0 0 27 56 1 0 0 0 0 28 31 1 0 0 0 0 28 34 1 0 0 0 0 29 31 2 0 0 0 0 29 57 1 0 0 0 0 30 33 2 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 36 38 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 39 70 1 0 0 0 0 40 42 2 0 0 0 0 40 71 1 0 0 0 0 41 72 1 0 0 0 0 42 73 1 0 0 0 0 M END > 69830391 > 1.4 > 3 94 206 188 139 160 153 51 68 276 210 225 61 277 37 163 80 220 32 254 130 66 47 131 143 12 200 137 265 262 251 126 148 194 267 21 81 202 101 155 142 140 213 275 228 223 191 266 196 209 278 71 257 44 75 264 2 222 216 41 53 104 169 274 261 48 231 42 195 99 133 17 106 5 125 113 248 87 89 271 221 211 65 162 171 141 74 242 13 207 268 256 26 238 136 172 100 279 77 73 88 234 67 269 178 49 152 145 201 57 107 79 187 239 253 58 132 124 270 232 29 15 181 46 235 190 252 149 272 208 90 246 170 168 204 115 255 167 205 31 127 230 218 93 237 118 63 119 59 186 109 85 198 243 214 174 173 164 1 114 25 97 108 240 52 183 166 229 182 179 28 280 43 45 154 247 217 96 86 111 241 249 215 176 134 18 40 4 64 273 180 117 144 236 128 39 60 192 20 129 110 62 199 175 146 82 158 203 8 156 120 177 250 78 219 244 165 116 151 10 84 23 91 193 50 185 6 83 70 95 112 34 227 69 92 135 147 35 105 76 33 102 16 197 258 121 189 38 55 263 123 56 260 233 11 212 161 224 103 159 122 72 184 19 259 27 226 7 54 30 24 36 245 14 98 150 22 157 138 9 > 54 1 -0.18 10 0.2 11 -0.14 13 0.57 14 0.12 16 0.14 17 0.44 18 -0.15 19 -0.15 2 -0.18 20 -0.14 21 0.18 22 -0.14 23 -0.15 24 -0.15 25 0.18 26 0.08 27 -0.15 28 0.09 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 0.54 35 0.28 36 0.44 37 0.28 38 -0.14 39 -0.15 4 -0.36 40 -0.15 41 0.16 42 0.16 5 -0.36 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 64 0.37 7 -0.48 70 0.15 71 0.15 72 0.15 73 0.15 8 -0.73 9 -0.62 > 11.4 > 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 acceptor 5 7 10 11 13 14 rings 6 11 14 18 19 21 23 rings 6 20 24 25 28 29 31 rings 6 22 26 27 30 32 33 rings 6 9 38 39 40 41 42 rings > 42 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 042986F700000003 > 138.6746 > 55.911 > 11374522 184 18130506457378601000 11621639 179 17751903750296498757 12728209 29 18337687356249354580 131258 43 16988554766600192513 13782708 43 14907897137777106862 14415361 349 18270662269448420965 15082195 135 17971746662750453008 15320295 44 18271247114849984006 20775530 9 18201705285474459863 22440779 20 15123515778483065491 4394409 98 17894354401635474716 50677037 204 18410864265275511430 513202 73 11743847923741463010 5265222 85 18197778804913749917 563151 74 15213011648939410242 6201320 77 14476145360972624383 6371009 1 18188493463597512322 66674814 147 18190741036287697988 > 829.66 17.41 6.08 2.94 26.56 0.76 -1.21 -0.44 13.96 -0.73 1.16 -3.42 -0.26 -2.34 > 1793.345 > 459.5 > 2 5 10 $$$$