2741578 -OEChem-09182619233D 49 52 0 0 0 0 0 0 0999 V2000 -0.0408 1.1963 1.8312 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0661 -2.9946 0.8459 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.6174 0.6866 -0.2335 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4999 -1.9972 -0.8342 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2246 -0.4120 0.3438 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3177 -1.0041 1.2243 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8196 1.8244 -0.2434 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5530 -0.0042 -0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9758 -1.0264 0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8256 -0.4161 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5647 1.3664 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3768 -0.9129 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0998 -0.4307 1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7897 -2.2922 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4726 -2.2399 0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4489 -2.9145 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5166 -1.7127 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4423 2.3197 -0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2221 1.9962 0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0194 -1.7602 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1008 2.0500 -0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3279 2.5664 1.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7390 -1.4692 -1.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0459 -1.0849 0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 2.6757 -1.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3151 3.1923 0.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1952 3.2469 -0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4850 -0.5029 -2.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7918 -0.1185 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5114 0.1725 -1.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2850 0.4869 0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5468 -2.8594 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5970 -3.9026 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0735 -2.3842 0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5772 -1.5987 0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4469 -2.1906 -1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6254 1.9763 -0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7598 3.2931 -0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0599 2.4873 0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2433 1.6206 -1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4391 2.5323 2.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9495 -1.9869 -1.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2782 -1.2970 1.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9946 2.7188 -2.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1781 3.6356 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9646 3.7327 -1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2669 -0.2763 -3.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5900 0.4087 0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0912 0.9259 -1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 15 1 0 0 0 0 2 20 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 12 2 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 31 1 0 0 0 0 6 13 1 0 0 0 0 6 15 2 0 0 0 0 7 11 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 14 16 2 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 40 1 0 0 0 0 22 26 2 0 0 0 0 22 41 1 0 0 0 0 23 28 1 0 0 0 0 23 42 1 0 0 0 0 24 29 2 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 30 2 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > 2741578 > 0.8 > 1 297 50 124 180 149 298 155 190 176 293 278 49 276 229 248 20 240 218 253 284 308 228 133 306 292 272 147 192 307 231 85 131 136 36 311 294 265 285 130 211 76 237 259 223 98 184 286 29 100 185 81 282 220 268 13 210 187 116 56 158 247 139 250 249 304 137 214 143 165 31 234 164 140 201 154 197 236 303 134 94 206 62 274 275 291 39 135 141 182 113 23 102 57 287 277 111 145 310 279 255 239 179 188 117 202 35 305 209 288 254 194 271 260 121 225 215 166 171 27 175 263 203 217 216 89 159 127 66 148 55 156 41 195 266 280 150 252 300 37 19 167 144 173 45 26 151 262 95 212 96 189 301 58 126 101 186 125 302 153 118 270 296 115 204 163 75 224 244 30 281 267 53 119 172 243 273 122 71 33 146 213 84 40 181 86 178 174 198 90 107 74 295 72 222 93 48 162 132 52 168 83 54 67 230 242 60 309 108 65 88 196 103 46 232 199 200 290 128 227 257 235 138 258 251 17 170 64 193 47 264 129 161 78 219 32 114 269 191 51 61 99 152 106 109 7 208 241 283 68 59 80 38 25 246 87 9 226 205 207 91 157 256 183 104 16 70 289 77 97 92 82 2 299 120 15 245 28 221 44 6 5 112 22 238 123 42 160 69 233 24 110 261 21 177 73 142 169 105 18 4 10 43 79 14 63 12 8 3 34 11 > 43 1 -0.2 10 -0.04 11 0.11 12 0.72 13 0.41 14 -0.15 15 0.41 16 -0.15 17 0.18 18 0.18 19 0.1 2 -0.2 20 0.1 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 -0.02 30 -0.15 31 0.37 32 0.15 33 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 6 -0.62 7 -0.41 8 -0.09 9 0.12 > 7 > 8 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 5 3 7 8 10 11 rings 6 19 21 22 25 26 27 rings 6 20 23 24 28 29 30 rings 6 6 9 13 14 15 16 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0029D54A00000001 > 76.0548 > 40.598 > 10675989 125 18408609188623981368 11273773 38 17905608796642104937 11582403 64 15836731785789407664 1200032 147 16516826929950380828 12156800 1 16301718316310316804 12166972 35 17968659303384000886 14931854 50 18267607800577017892 15183329 4 18410298003596544573 15322687 12 18334862753151388196 15439362 3 18192992854141472184 1601671 61 18337948983142557738 16090146 7 17274556398640005871 17492 54 18261691315554266452 17909252 39 18201439155619137928 20715895 44 18411135870644040690 23559900 14 18201711864583129299 27425 322 16662335242066298316 338550 245 18336825385343642380 350125 39 18409728435625865233 4093350 32 17132113559106483784 46194498 28 18272091616872898703 465052 167 11959724971829478862 5081480 168 18336537231776988309 513532 50 18130504223673424696 53794403 172 18191309475494498148 5776283 40 18046080499652286932 59755656 215 18408882953590524489 6669772 16 17558535057589230440 > 598.4 14.35 4.03 1.4 17.62 1.31 0.02 -0.67 4.55 -2.82 -0.32 -1.64 0.3 -0.12 > 1277.926 > 334.1 > 2 5 10 $$$$