3562938 -OEChem-05241309433D 43 44 0 1 0 0 0 0 0999 V2000 6.9361 2.0556 0.0615 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0038 1.8512 0.5054 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.3352 1.6066 1.0195 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3360 3.1268 0.6604 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1712 0.5283 0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0178 -0.8578 0.1390 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2813 -2.7732 0.3255 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6455 -1.2663 0.0391 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2654 2.5887 -1.2981 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8077 -0.4294 -0.0677 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9135 0.5616 1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7947 0.4146 -1.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9629 1.3856 -1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9052 -2.7090 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3678 -0.6893 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9401 -3.3202 -1.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1735 -1.6142 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1867 -1.5599 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3610 -0.6525 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2647 0.5289 -0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5131 -1.0197 0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3688 1.3804 -0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6172 -0.1683 0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5451 1.0316 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7148 -1.0486 -0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3549 0.0970 1.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9785 1.0416 1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8772 0.9957 -1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8974 -0.2074 -2.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9102 0.8922 -1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8394 2.2749 -1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1195 -3.1979 0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8441 -2.8925 0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7524 -2.8915 -1.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0067 -3.1482 -1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1027 -4.4005 -1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1852 -2.3148 -0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2301 -2.1525 1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3575 0.8038 -1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5803 -1.9497 1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5262 -0.4546 1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0561 3.2180 -1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4041 2.8259 -1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 5 15 2 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 18 2 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 22 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 M END > 3562938 > 1 > 1 189 23 229 69 137 155 363 151 303 35 269 22 79 321 85 243 95 224 234 34 252 48 167 145 162 153 201 124 292 285 96 265 182 141 217 47 305 259 68 289 133 51 296 104 70 264 300 97 164 125 190 222 330 110 122 94 140 211 223 63 197 209 258 230 204 177 45 353 59 138 77 335 281 370 340 349 374 39 307 192 364 381 313 290 267 15 157 228 207 109 254 80 53 62 356 240 261 344 242 55 377 120 111 263 135 100 20 17 314 179 128 160 231 227 142 18 106 6 200 218 332 143 315 191 358 284 30 379 113 99 226 40 365 202 322 36 88 173 380 58 57 171 195 121 90 297 319 375 165 294 129 235 170 87 255 86 273 304 203 38 174 82 301 357 101 205 148 93 21 333 115 10 342 176 318 250 126 215 279 19 139 336 71 3 31 46 270 163 293 61 13 72 116 134 84 26 362 372 326 221 183 251 282 9 81 247 66 29 28 253 146 33 12 43 337 373 275 123 188 175 361 78 7 328 180 371 308 131 89 295 219 348 102 64 181 350 351 291 298 152 249 334 354 331 368 65 274 376 172 210 41 136 187 67 339 272 24 25 241 32 288 283 327 112 14 147 233 83 214 50 238 268 27 178 266 311 225 257 378 44 117 132 366 42 237 206 338 73 150 277 260 212 75 345 246 198 341 244 208 271 56 287 213 92 168 161 54 166 286 4 107 239 130 105 98 159 52 16 49 196 360 276 193 367 329 8 186 103 280 352 306 194 2 323 355 309 37 127 369 325 60 156 317 74 262 11 91 299 278 310 216 245 236 184 312 256 158 220 118 199 302 108 346 149 320 144 359 185 248 154 76 232 343 5 114 119 324 347 169 316 > 27 1 -0.18 10 0.3 11 0.11 13 0.11 14 0.3 15 0.57 17 0.34 18 0.63 19 0.09 2 1.09 20 -0.15 21 -0.15 22 0.1 23 -0.15 24 0.18 3 -0.65 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.4 43 0.4 5 -0.57 6 -0.43 7 -0.57 8 -0.66 9 -0.9 > 7.8 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 9 cation 1 9 donor 5 2 10 11 12 13 rings 6 19 20 21 22 23 24 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00365DBA00000001 > 66.9261 > 40.613 > 10 15 18040160604356320433 10014705 185 18334851715006673519 105312 117 17346597482543242343 10595046 47 18337386166555058254 10906281 52 17917720058918048443 12107183 9 18264480686101996642 12403259 118 18337381751539401882 12422481 6 17240480295189154884 12616971 3 18040148526802788714 12788726 201 17273983441174609993 13167372 99 18409446969239056984 13631057 29 18196929092393677311 13690498 29 17701813512973928063 13785724 45 17974277739373143194 14251764 75 18340772542109128107 14576447 43 10375871875232947898 15348495 7 17167870780710893984 15778101 99 18412548725447135522 16760501 71 18333740117430590865 17980427 23 18040998496472598414 19427546 20 18340482391594287999 20281389 69 18113897135000546341 20511986 3 18336250310913439016 20715895 44 18264201422405325181 21033648 29 16950841393487542245 21709351 56 18334569179347231342 21774942 28 17704075054401142648 23402655 69 18413105069994154086 23559900 14 18272368616863666158 268830 7 17895183437671436866 2838139 119 18201149988530105560 3472631 163 18413111653909662637 350125 39 18339363071845997651 3680242 22 18186798050700023224 46194498 28 14117502247815000994 465052 167 8358251562484662808 5104073 3 18113334232634767874 543368 44 18342455946162006465 57724786 102 18268149743212618371 6034566 193 18271815609769454643 6327066 14 18339357466797677421 7808743 9 18412824681480444435 7970288 3 9007064552246839824 > 460.32 16.92 3.33 1.08 9.89 0.77 0.19 -12.48 -1.15 -2.4 0.36 -0.75 -0.21 -2.11 > 939.782 > 268.4 > 2 5 10 $$$$