60544547 -OEChem-04102402153D 43 45 0 0 0 0 0 0 0999 V2000 -2.3468 -2.4770 -1.8363 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1729 -3.0794 0.0947 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3031 -0.5292 1.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9411 2.9481 -0.5534 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0178 -0.0025 0.8241 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4213 1.3396 0.2270 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6957 -2.1299 1.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5407 -3.2071 0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0254 1.2729 0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1140 -0.7959 1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4776 -2.8853 -0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8346 1.9373 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2498 1.8826 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8681 3.2114 -0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6381 -2.4325 -1.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 3.1568 -0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0926 3.8212 -0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7026 1.8480 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8133 0.9837 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3895 -2.2423 -2.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6777 -2.5572 -1.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0295 1.0869 -0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6618 0.0503 1.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0944 0.2566 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7265 -0.7801 1.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9428 -0.6768 1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4680 -2.4321 2.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7691 -2.0051 2.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3141 -4.1681 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4983 -3.3392 0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1082 -0.4044 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2159 1.4413 0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 3.7976 -0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3679 0.3992 0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6029 -2.2436 -2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2362 3.6332 -0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1204 4.8140 -1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2863 -1.8908 -3.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1676 1.8030 -1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7492 -0.0416 1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0410 0.3358 -0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6116 -1.5017 2.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7720 -1.3226 1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 11 1 0 0 0 0 2 21 1 0 0 0 0 3 10 2 0 0 0 0 4 18 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 11 15 2 0 0 0 0 12 14 2 0 0 0 0 13 16 1 0 0 0 0 13 32 1 0 0 0 0 14 17 1 0 0 0 0 14 33 1 0 0 0 0 15 20 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > 60544547 > 0.8 > 1 246 265 70 40 86 204 279 175 110 89 177 166 268 234 160 193 96 123 189 255 250 54 25 127 138 226 253 141 219 113 63 207 237 217 171 252 275 19 233 145 178 198 186 182 263 245 227 184 42 169 58 92 277 100 196 256 8 173 231 82 106 28 121 137 282 48 281 49 148 261 112 29 241 94 286 151 32 97 258 269 136 104 155 14 257 34 222 142 154 47 36 221 218 232 195 39 87 284 274 215 59 216 144 161 199 107 26 288 105 200 103 176 187 220 129 139 242 93 197 147 236 95 143 163 267 38 203 43 81 230 229 183 83 125 84 20 276 266 152 172 213 79 21 88 140 15 102 9 75 157 98 190 162 235 114 30 124 130 287 270 12 71 285 31 120 80 243 57 194 205 153 273 170 135 180 179 27 90 68 192 247 56 280 62 69 271 214 126 60 99 109 6 134 156 37 240 228 111 74 50 131 174 202 262 158 149 238 132 116 168 244 64 259 224 164 133 225 212 2 191 165 18 283 209 46 118 53 76 122 239 3 150 61 45 260 72 73 78 210 51 211 181 254 201 35 44 249 67 55 91 188 167 10 5 24 101 85 251 206 52 128 65 223 264 146 7 119 77 11 272 159 115 185 208 248 4 41 17 108 16 117 66 13 22 33 278 23 > 39 1 -0.12 10 0.57 11 -0.14 12 0.12 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.54 19 0.09 2 -0.08 20 -0.15 21 0.16 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 31 0.37 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.55 6 -0.55 7 0.06 8 0.18 9 0.12 > 8 > 7 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 2 11 15 20 21 rings 6 19 22 23 24 25 26 rings 6 9 12 13 14 16 17 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 039BD62300000001 > 68.1534 > 35.525 > 10675989 125 17044829069354341807 10871710 139 17763749088812706287 11578080 2 16298650703588800566 12156800 1 15944334434801017430 12363563 72 18117285744069816883 12422481 6 17912614975139467818 12712778 12 15887438517647808243 12788726 201 17481987139678152671 13140716 1 18269270347092151048 133893 2 18125473884544960211 13583140 156 17968365772101781023 14117953 113 18269830930998666525 14725015 67 16464449068924490139 14955137 171 18408604734895090306 15119646 104 18272644659323270111 15274700 242 17468183883688506544 16120349 306 18125997410825019681 16752209 62 17626945623001973759 17138139 8 17342356817046312519 17492 54 18122660243259289454 20261772 1 18271233950553649522 20397935 3 17754479874883049746 20645477 70 18408042922649462697 21197605 99 18121792887573376947 21315764 371 16843854578393498231 21421861 104 18197523756527615345 21860390 5 18333737892231245834 23558518 356 17258500474825479796 23559900 14 18259978280043017545 3298306 158 18337120059002676205 469060 322 17977905121614374938 57091435 65 18409454686836325902 6287921 2 17559969710084289295 6438718 38 17336207312393240532 6669772 16 18268166408297618260 7226269 152 16681452626652926168 81228 2 17190094350080989040 9709674 26 18262237712345383905 > 519.09 7.9 5.26 1.71 7.14 0.43 0.28 1.97 -2.83 -4.19 1.96 0.12 -1.48 -1.35 > 1093.815 > 290.4 > 2 5 10 $$$$