9956119 -OEChem-05052401153D 50 53 0 0 0 0 0 0 0999 V2000 -2.6400 0.8827 -2.5791 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.7830 4.6643 -0.4086 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3422 -0.3834 0.8569 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3875 -2.8613 -0.3307 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8612 0.3341 0.4880 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0080 0.2173 -0.0186 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3498 -2.0059 0.7528 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0460 -0.9288 0.5433 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9302 -0.6400 -1.1357 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7023 -0.3574 -0.4988 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6213 -1.3039 0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1561 -0.0074 0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8369 0.9569 0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0068 -1.6646 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0342 1.1270 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3450 0.9741 1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0237 -0.7008 0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6625 -2.2729 0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7535 -2.8900 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3162 1.6061 -1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6021 1.7416 1.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1369 -1.6869 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3839 0.0970 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5186 -4.0335 -0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1664 2.6998 -1.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4523 2.8354 1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7343 3.3145 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1819 0.7433 0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5649 0.6318 0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1317 -0.1150 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2783 -0.7257 -1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5470 -0.2484 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5949 1.4181 -0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3673 1.5597 1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6765 2.0192 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5797 0.5508 2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9726 -1.1620 1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9035 -3.3296 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7778 -3.5924 -0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4526 -0.2620 -0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3935 1.3826 2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1420 -1.3253 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2855 -4.2089 -1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2837 -4.9442 -0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5959 -3.8569 -0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3883 3.0755 -2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8878 3.3044 1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7745 1.3318 1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1888 1.1311 1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6577 -1.3227 -2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 27 1 0 0 0 0 3 13 1 0 0 0 0 3 17 1 0 0 0 0 3 37 1 0 0 0 0 4 14 1 0 0 0 0 4 19 1 0 0 0 0 4 39 1 0 0 0 0 5 12 2 0 0 0 0 5 17 1 0 0 0 0 6 16 1 0 0 0 0 6 23 1 0 0 0 0 6 40 1 0 0 0 0 7 17 2 0 0 0 0 7 18 1 0 0 0 0 8 14 2 0 0 0 0 8 22 1 0 0 0 0 9 23 2 0 0 0 0 9 31 1 0 0 0 0 10 32 3 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 18 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 18 38 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 28 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 50 1 0 0 0 0 M END > 9956119 > 1 > 1 354 136 107 102 218 229 96 317 117 313 119 181 342 232 200 173 116 187 197 191 350 274 134 240 290 139 77 186 156 54 63 5 14 171 366 213 355 56 53 357 270 22 33 98 302 145 372 306 291 190 174 106 41 9 123 193 263 220 110 60 210 85 258 289 18 293 324 161 30 12 8 164 192 126 177 199 65 172 322 262 168 326 227 203 68 238 120 148 209 221 361 292 104 256 345 167 3 66 144 51 358 369 178 247 124 241 182 368 321 208 165 196 194 281 352 356 254 316 27 87 100 82 198 330 20 364 158 112 154 214 31 371 175 69 127 81 353 285 17 228 282 140 4 159 7 300 230 11 307 38 252 6 43 67 320 97 34 2 314 125 264 122 73 91 297 75 332 234 201 133 176 35 204 184 337 231 10 266 312 253 113 375 160 295 109 267 29 93 163 146 195 265 21 277 32 207 250 339 101 185 118 319 180 72 327 233 121 13 162 37 86 370 304 114 142 349 150 346 259 243 59 245 226 343 135 40 255 212 305 360 288 99 329 131 26 130 268 222 42 80 280 49 318 115 89 128 303 216 362 236 166 50 373 137 105 58 19 61 311 363 249 211 348 84 70 90 239 275 344 23 315 149 138 16 374 94 74 179 45 71 284 225 169 202 347 244 44 286 129 88 153 323 141 55 224 365 24 261 219 83 273 206 272 336 76 271 92 15 296 340 359 248 205 47 235 103 62 351 132 294 36 46 308 279 237 152 223 301 111 338 79 189 170 298 260 331 334 299 287 310 157 283 278 151 257 78 108 276 217 25 251 28 215 242 147 341 95 333 325 367 269 57 64 143 188 335 52 155 246 328 39 183 48 309 > 42 1 -0.18 10 -0.56 11 0.05 12 0.31 13 0.37 14 0.13 16 0.37 17 0.72 18 0.16 19 -0.33 2 -0.18 20 0.18 21 -0.15 22 0.08 23 0.41 24 0.18 25 -0.15 26 -0.15 27 0.18 28 -0.15 29 -0.15 3 -0.87 30 0.07 31 0.16 32 0.48 37 0.4 38 0.15 39 0.27 4 0.03 40 0.4 41 0.15 42 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 6 -0.87 7 -0.62 8 -0.57 9 -0.62 > 7 > 12 1 10 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 donor 3 4 8 14 cation 3 6 9 23 cation 4 3 5 7 17 cation 5 4 8 14 19 22 rings 6 15 20 21 25 26 27 rings 6 5 7 11 12 17 18 rings 6 9 23 28 29 30 31 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 0097EB1700000001 > 85.9385 > 60.899 > 10050765 1 18337950069938614987 10165383 225 18337392626629204329 10411042 1 18122342639519266275 10669705 176 18408601431490259052 10670039 82 18186798088916729202 11315181 36 14129054824682493923 11411753 29 17988356074257256568 12082328 90 18342175562328126100 12089408 11 18040155107768547280 12522641 68 18197207058940692333 12954195 1 18412260645185055827 13540713 5 17970328357423701643 13885169 127 18412265039073749594 14068700 675 18262797510019306197 14118638 360 18113892754471969738 14294032 229 17968090863592230172 14856354 85 15936706916464797072 15065858 18 18202280287849535602 15183329 4 17530963601601238466 15198563 99 18042105675165507493 15419008 91 18130772466257389032 15439362 3 17980480058035668485 1577012 14 17822287951860006272 21756936 100 17560247916828245657 21927370 108 18115316699982396683 23081809 10 17530677694060055776 23523766 6 17904761434528790775 23523788 1 17129887121418197495 23576562 1 18259984907045881572 249057 25 17749394801587962486 283562 15 18334284397630837707 4353968 344 18341326764441415583 44280117 145 18410576227177276958 44880568 143 18411141338396689732 58083652 198 15574997312717256228 6009941 240 18271808982645706564 6691757 9 16443351983550689410 > 622.44 26.75 4.21 1.34 82.82 1.14 -0.6 -2.98 -5.62 -15.85 -0.65 -0.48 0.45 0.68 > 1342.216 > 340.8 > 2 5 10 $$$$