9596854 -OEChem-05231302283D 42 44 0 1 0 0 0 0 0999 V2000 -5.4131 -0.1572 2.5176 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.1868 -1.2242 1.3017 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2684 1.9910 -0.5046 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0318 1.1932 -1.7282 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1540 1.0198 0.2566 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2716 0.5791 -0.3647 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 -0.9380 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6714 -0.3062 0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3791 1.2412 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1409 1.7674 0.3407 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3126 -0.1499 -0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7203 1.0950 0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5807 1.8625 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4008 -2.3393 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8084 -1.0941 0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 3.0665 1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0366 1.3065 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5404 -3.1064 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7419 -2.4851 0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5586 -0.1510 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2568 0.3369 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6126 -0.4110 0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6886 -0.3440 -1.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8234 -0.8738 0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8993 -0.8069 -1.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9667 -1.0719 -1.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3441 0.9926 1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 -0.6286 -0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6488 1.6020 0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6379 2.9455 0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4724 -2.8464 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7582 -0.6298 0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7035 3.4318 1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0048 2.9534 1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5402 3.8494 0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4893 -4.1893 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6287 -3.0830 0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1655 1.1025 1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1311 0.4971 1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8792 -0.1485 -2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0113 -0.9613 -3.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9028 -1.4324 -1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 24 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 17 2 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 5 38 1 0 0 0 0 6 21 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 14 2 0 0 0 0 8 12 1 0 0 0 0 8 15 2 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 13 2 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 31 1 0 0 0 0 15 19 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 39 1 0 0 0 0 22 24 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 25 26 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > 9596854 > 0.8 > 1 325 251 339 225 54 349 118 234 322 282 26 312 352 335 345 301 49 326 328 94 223 77 84 115 207 135 184 351 186 136 85 278 268 215 112 212 238 331 290 224 125 102 260 141 354 308 272 161 294 197 262 253 281 11 240 106 62 208 129 191 166 229 277 214 8 91 98 69 292 42 109 220 183 176 250 199 293 222 210 175 133 86 192 24 179 122 114 279 185 12 201 34 266 148 138 134 35 152 300 3 244 144 194 209 206 155 55 21 57 169 231 235 289 217 68 13 236 119 327 254 270 27 164 80 274 242 97 265 163 17 313 15 227 168 127 116 315 298 187 305 232 193 299 348 123 180 295 137 283 104 336 307 323 60 39 75 310 101 259 347 22 5 51 340 318 190 195 25 46 280 139 128 288 159 6 198 204 241 303 302 306 150 181 66 353 29 341 346 154 90 245 120 258 146 218 52 30 10 87 344 261 177 188 74 247 156 171 196 20 117 342 205 107 76 269 237 309 213 219 314 73 158 267 170 71 233 297 248 263 203 110 162 332 65 140 111 59 93 172 16 131 211 18 149 291 142 316 2 333 157 249 99 243 96 103 264 38 284 153 202 343 63 92 108 126 330 4 165 14 311 105 70 40 95 276 271 132 286 143 320 45 319 7 47 321 50 89 19 350 317 221 31 273 113 67 53 82 324 151 36 216 83 23 304 48 121 189 58 228 147 275 230 79 41 337 145 160 64 255 43 174 9 173 44 56 88 338 167 200 329 182 334 226 28 252 78 246 287 124 178 32 257 130 33 256 100 37 72 285 81 239 296 61 > 35 1 -0.18 10 0.34 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 17 0.57 18 -0.15 19 -0.15 2 -0.18 20 0.09 21 0.3 22 0.18 23 -0.15 24 0.18 25 -0.15 26 -0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 36 0.15 37 0.15 38 0.37 39 0.06 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.37 6 -0.51 9 0.08 > 6 > 7 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 6 20 22 23 24 25 26 rings 6 7 8 14 15 18 19 rings 6 7 8 9 11 12 13 rings > 26 > 0 > 1 > 1 > 0 > 0 > 1 > 2 > 00926FB600000001 > 79.4467 > 35.561 > 10 15 13470685949283103383 10299344 5 17988925582520041539 10319926 262 15267058177536550403 10669705 162 18187921721318314271 11211813 128 18270677564502752954 117089 54 17981894034680439630 12596602 18 16773797008854421914 12760667 363 18410573959650828721 13533116 47 18342455963241590568 13668630 136 17822009830983747571 13673619 4 18260266343420127197 13685833 64 18333452058084093777 13782708 43 18187361017216018012 13911852 28 18341327803780854636 14251764 18 17917712435029474437 14444916 359 16877951529952254779 15119646 104 18343022189774809214 15183329 4 18411981381642054051 15326921 28 16700072431347125377 15328684 2 17561096777778553978 15352257 5 18186805824512052011 15419008 91 17459171019350764525 15475509 35 18201711848030968738 15510800 12 18186525384448308578 17134984 74 17530962475977312546 17492 89 18126565610056781430 1768 124 18131068225598902734 17857418 61 18131068260047759325 19301679 30 18059022678563898781 20028762 73 18201153253170026726 2026 5 18040150704483869867 20554085 129 14979961350544124431 20567600 75 18186514410843589221 21197605 99 18413952789423165326 21267235 1 18341615881024223478 21344244 181 17967818253702124098 21365058 113 17313107475248225373 21623969 137 18335422374046498574 22061861 79 18040432205076396063 2303208 19 17386012801440958817 23081809 10 18343026609570950565 23522609 53 17985295029828690945 23559900 14 18115867567776426665 23569943 247 18411132507769875811 314194 84 18341895211947271864 33532 11 18408886269875047787 3411729 13 16055457569963908520 34797466 226 16878229765642993269 3663271 9 17775287174681758721 4046055 4 17822291240930470693 406291 66 18337950066181841266 439807 62 18335421248917736007 445580 126 9151172022561240606 4461854 278 17918273139428053902 44880568 143 16950559969755508373 46194498 28 17530961415078231596 465052 167 18413109467903333676 5104073 3 18059572430784868864 513202 73 18409444757320727061 531348 171 18413101754933367373 5364581 5 13685430522075711923 54039377 194 18341332185708274294 5718773 13 18115863002516413130 6712543 237 15554442959846648734 96874 4 18202273706525224119 > 517.11 24.5 2.73 1.45 18.39 0.11 0.17 17.1 3.86 -5.78 0.33 3.59 0.07 -0.48 > 1101.668 > 288.4 > 2 5 10 $$$$