3180 -OEChem-09272320583D 48 49 0 0 0 0 0 0 0999 V2000 -1.1684 -2.3843 -0.6748 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2527 0.3795 0.9469 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5821 -0.0368 0.1550 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8826 -0.6833 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4714 1.2140 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0344 0.2378 0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5770 2.1969 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9580 1.5746 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4912 -0.9469 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1336 -0.3378 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9834 -1.2776 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4114 -0.8364 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6035 0.4049 0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4505 -1.6876 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4166 0.8954 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9815 -0.0223 0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9065 0.8176 0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7534 -1.2749 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2884 -0.1247 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5563 0.4259 -0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6614 1.4662 -0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9520 -1.5987 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9976 -0.9739 -1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5087 1.0214 -1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5377 1.7417 -0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9919 -0.2483 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0033 0.4096 1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4442 2.5074 0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5016 3.1014 -0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1604 1.4221 -1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7277 2.2552 -0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6031 -1.8832 0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5222 -1.2133 -1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1077 -0.1059 1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9475 0.5638 -0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1996 1.0908 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2939 -2.6686 -0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0200 1.8535 -0.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7870 1.0863 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6561 -1.0709 0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9300 -0.2882 -0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0787 1.7943 1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5593 -1.9700 -0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9728 -0.5120 -0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1768 0.2221 -1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4679 1.1087 -1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0852 1.6725 0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2836 2.4060 -1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 16 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 14 18 2 0 0 0 0 14 37 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 M END > 3180 > 0.8 > 1 356 250 22 377 341 348 384 32 324 45 242 230 365 65 130 149 123 204 153 197 70 303 385 279 171 172 165 297 21 43 282 351 26 173 34 49 288 54 231 25 33 268 29 363 375 236 202 335 371 116 101 316 85 23 139 214 261 296 128 246 342 35 47 382 289 305 46 227 274 320 50 140 232 9 302 170 217 247 62 235 166 323 38 344 257 192 334 77 83 293 164 338 254 195 329 330 333 244 108 249 218 16 66 132 86 40 121 251 221 345 336 96 12 203 39 37 262 238 243 94 51 119 151 237 88 19 313 215 182 117 97 240 373 185 90 155 143 80 220 283 180 17 315 134 340 145 270 92 179 3 285 205 239 74 53 245 24 72 208 280 209 358 131 213 278 73 150 112 98 369 125 2 226 286 360 13 10 359 352 84 186 298 107 63 319 183 42 223 273 124 99 364 106 114 291 312 60 79 133 376 353 67 294 317 157 311 211 368 267 328 136 6 321 199 367 168 115 259 284 177 266 48 277 357 18 212 137 95 331 91 193 200 295 263 253 161 216 118 374 174 156 175 103 248 381 256 5 58 355 290 148 228 154 379 299 372 210 52 337 110 264 158 366 314 378 322 142 188 332 135 75 346 57 89 258 14 189 190 383 113 126 93 271 233 141 109 64 310 4 82 308 309 339 361 265 122 304 224 318 276 8 234 300 68 241 306 349 7 71 198 127 370 194 301 191 120 272 105 15 252 138 207 36 102 281 327 325 55 362 347 307 275 181 326 176 269 41 56 169 78 354 44 87 380 104 255 350 159 20 129 167 146 160 163 187 201 76 100 206 61 162 147 31 11 219 222 69 184 27 196 292 144 59 28 81 260 178 152 229 343 111 30 287 225 > 19 1 -0.57 10 0.06 11 0.42 12 0.09 13 -0.15 14 -0.15 16 0.08 17 -0.15 18 -0.15 19 0.28 2 -0.36 3 -0.81 36 0.15 37 0.15 4 0.27 42 0.15 43 0.15 5 0.27 9 0.27 > 9.2 > 6 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 3 cation 6 12 13 14 16 17 18 rings 6 3 4 5 6 7 8 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00000C6C00000001 > 38.454 > 30.446 > 10 15 18186522094829913569 10066227 112 18341894125800873224 10429389 143 17313374597166717645 106641 1 16805327712678775793 10670039 82 17418099780185818833 12596602 18 17095799932836491777 12670543 26 18060140934188518782 13540713 4 17272557593879647138 13668630 136 14908174261709152037 13964095 4 18272090513467008956 14251757 52 18187082871720222072 14251764 18 18187078460013011411 14849402 71 16154002343032160308 14933364 13 18410293609686374761 15048467 5 18260266356742339470 15183329 4 16343704318018677166 15461852 350 18272363201315302479 15690457 1 11815902237215316764 15706992 2 16733278910797846076 15716309 27 8790880783089143976 15961568 22 18334013861361012005 17834072 8 17775287179451440266 20281389 69 18335414669154634144 20526848 3 18261114075838748932 20621476 66 18334577971202911996 20735858 18 12251899309259229608 21095123 293 17530970194218387436 21792961 116 18273222988821478722 22224240 67 14851605496661762256 23035841 295 10519985976317964079 23402655 69 17989198227487083767 23559900 14 16988272205439874154 23576562 1 18198054983288112021 293599 30 18341890792315316899 29717793 49 14908181967070216200 3009799 131 17632860841462695240 335352 9 18273213127069872413 3545911 37 18202280312522165035 4073 2 18113340808066654859 445580 37 18272093777036129232 5104073 3 12397118359548617068 5718773 13 9439107763529795509 5758199 1 17095242527564133936 59682541 35 11818996310074718420 59682541 52 16773801377294876972 59755656 215 18059856138532129894 59755656 520 18260540139385968779 6328613 192 18408324410569103852 > 415.45 23.15 1.86 0.87 15.37 0.04 -0.03 -14.52 5.15 -1.28 0.39 0.7 -0.11 -0.25 > 842.42 > 242.5 > 2 5 10 $$$$