20923170 -OEChem-04192422133D 56 59 0 1 0 0 0 0 0999 V2000 3.4322 -0.2918 1.1749 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9502 0.2204 2.4435 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6811 -1.0265 1.1117 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6009 -1.9847 -1.3248 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7962 0.4294 2.2831 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4143 -2.6136 -0.8194 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4835 0.9669 0.0387 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3093 -1.3925 0.8710 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9427 -0.1701 -1.1757 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 1.7778 -0.2190 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5398 3.2558 0.1173 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8637 1.5906 -1.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3472 4.1367 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6821 2.4754 -2.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9634 3.9406 -1.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8406 3.4525 1.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1812 -1.3431 0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9528 -1.4424 1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4094 -2.0676 -0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0473 -2.2664 0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3607 -2.3723 1.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4091 -2.8913 -1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1808 -2.9908 -0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4184 -0.1122 1.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2205 -1.6185 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4848 0.5324 0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9626 -0.3744 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7424 -2.7615 -2.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0318 1.7919 0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0622 2.0729 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4743 1.0765 -1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4401 1.4298 0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4214 3.5909 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6061 0.5438 -1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7142 1.8245 -2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4807 3.9044 0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5886 5.1929 -0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4638 2.3608 -3.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2112 2.1480 -1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0778 4.5428 -1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7748 4.3036 -2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2480 1.0290 -0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 4.5139 1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7548 2.9277 1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0183 3.0867 2.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7597 -0.8831 2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2211 -2.2412 2.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7828 -3.3743 1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5120 -3.4830 -2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5904 -3.6359 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6777 -3.8349 -2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0400 -2.4423 -3.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7494 -2.5746 -2.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6865 2.5359 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5387 3.0475 -0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2741 1.2740 -1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 1 17 1 0 0 0 0 4 19 1 0 0 0 0 4 28 1 0 0 0 0 5 24 2 0 0 0 0 6 25 2 0 0 0 0 7 10 1 0 0 0 0 7 42 1 0 0 0 0 8 21 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 27 1 0 0 0 0 9 31 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 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 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 2 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 30 2 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > 20923170 > 1 > 1 245 132 288 282 366 69 330 155 303 191 26 119 142 235 59 353 43 111 255 121 287 271 291 267 60 154 62 183 257 42 29 312 144 123 300 346 177 141 203 77 207 328 223 118 269 36 246 110 195 117 284 295 278 206 326 47 125 108 190 180 298 165 65 294 313 54 169 50 188 32 219 35 231 324 317 202 21 252 359 361 360 325 249 23 99 135 341 104 74 230 365 345 332 311 237 94 124 217 241 199 198 164 367 173 368 2 283 87 86 225 275 186 250 49 259 272 242 314 316 196 322 340 355 184 85 247 281 167 107 348 224 256 4 75 81 91 349 140 214 221 292 122 134 41 159 157 189 22 358 112 350 172 229 296 150 166 89 299 270 338 220 78 151 260 352 68 310 236 67 192 90 158 347 315 239 212 248 136 51 262 320 92 148 323 14 321 11 244 160 200 55 228 98 182 137 102 176 181 213 152 302 331 222 308 30 238 234 79 297 20 40 218 276 103 129 163 277 289 139 265 293 56 290 120 24 46 12 145 153 354 84 19 232 82 197 342 233 143 97 156 285 131 274 31 339 10 204 18 149 193 337 178 80 261 227 53 179 333 363 138 318 305 185 351 273 175 171 319 162 72 301 364 34 266 146 133 251 307 63 216 147 356 357 27 208 70 101 5 362 25 254 205 327 194 100 8 83 240 286 329 226 96 258 15 6 88 127 66 45 115 95 334 113 71 38 52 109 114 7 13 335 126 174 264 279 306 39 106 201 73 161 58 304 280 130 268 116 37 128 61 263 209 168 187 28 211 170 336 76 343 64 105 57 3 33 93 344 210 243 9 16 17 48 44 309 215 253 > 32 1 1.45 10 0.36 17 -0.01 18 -0.15 19 0.08 2 -0.65 20 -0.14 21 0.44 22 -0.15 23 -0.15 24 0.54 25 0.54 26 0.09 27 0.4 28 0.28 29 -0.15 3 -0.65 30 -0.15 31 0.16 4 -0.36 42 0.42 46 0.15 49 0.15 5 -0.57 50 0.15 54 0.15 55 0.15 56 0.15 6 -0.57 7 -0.91 8 -0.42 9 -0.62 > 7.4 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 9 acceptor 5 8 24 25 26 27 rings 6 10 11 12 13 14 15 rings 6 17 18 19 20 22 23 rings 6 9 26 27 29 30 31 rings > 31 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 013F432200000001 > 63.5919 > 55.957 > 11370993 70 18194678400438448097 11513181 2 18200875179384635454 12156800 1 11955166503831028210 12422481 6 18191848210991919888 12633257 1 17968365784590641235 12788726 201 17755875116631262934 13122387 1 17541094264868077477 13402501 40 18115016407736188053 14117953 113 18266449919520769077 14251764 38 18336542828298520831 14705955 166 13483855981265223926 15210252 30 17897185549566365244 15238133 3 17241332356523782310 16067690 210 14274308991294381765 17980427 23 18266999799867609706 20567600 299 18413107277174996513 20715895 44 18337375064401818633 20764821 26 17684923609663553781 21860390 5 18410857650719829870 22749437 52 18046065123193969777 23227448 37 18408601470667535399 23559900 14 18273214166658011187 25265897 201 17987263087127804663 3052486 1 17607525726768005540 35225 105 17553485082023034725 4066623 53 17833829374396999206 474 4 18335979801109898771 5081480 168 17983053043840242302 53794403 172 18261682562100304813 6287921 2 18342460390999379847 > 597.53 9.52 5.19 2.08 10.2 3.38 0.12 1.01 1.01 -3.8 1.75 -1.46 0.08 1.23 > 1279.422 > 333.8 > 2 5 10 $$$$