4834110 -OEChem-04232411553D 51 53 0 1 0 0 0 0 0999 V2000 -2.3479 0.8171 -2.8988 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0816 2.3879 2.2942 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1994 0.8769 -0.2935 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5823 -1.1651 0.0964 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7383 0.9773 1.0494 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9392 1.4155 -1.4188 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5815 -2.5651 -1.4371 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4949 0.1021 1.1502 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8017 -0.7415 -0.6229 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8882 -1.4110 -1.4503 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6030 -2.7286 0.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9048 -1.4824 0.2946 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9127 -2.3532 1.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7185 -3.5446 1.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6416 -1.8172 -0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6107 1.6518 -0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6881 -1.4000 -0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1743 -0.7528 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3011 -0.1165 0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7823 -0.6233 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3844 -0.5485 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8280 1.6069 -1.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1525 2.3004 0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5323 -1.5388 -1.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5358 0.7852 1.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6960 -0.1220 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5738 2.2170 -1.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8982 2.9106 0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8427 1.2204 1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1090 2.8689 -0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9046 0.7725 0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8665 -3.3913 0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6368 -0.8389 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9592 -1.1404 -1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7340 -1.6528 2.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6262 -1.8967 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3964 -3.2431 1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8194 -3.9061 1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4038 -2.9413 2.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2565 -4.4199 2.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6471 -1.0666 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9189 -2.4691 -0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9773 -2.1814 -1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4452 -1.8813 -2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7257 1.1495 1.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5235 -0.4701 -0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0556 2.1924 -2.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5192 3.4219 1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0298 1.9161 2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8687 3.3419 -0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9116 1.1234 1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 5 2 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 3 16 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 7 15 2 0 0 0 0 8 20 2 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 10 21 1 0 0 0 0 10 24 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 24 2 0 0 0 0 19 21 1 0 0 0 0 19 25 2 0 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 23 28 2 0 0 0 0 24 43 1 0 0 0 0 25 29 1 0 0 0 0 25 45 1 0 0 0 0 26 31 1 0 0 0 0 26 46 1 0 0 0 0 27 30 2 0 0 0 0 27 47 1 0 0 0 0 28 30 1 0 0 0 0 28 48 1 0 0 0 0 29 31 2 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 4834110 > 1.2 > 1 49 257 99 347 291 265 377 365 85 241 112 275 129 185 336 195 157 131 364 219 354 279 200 57 150 227 356 306 318 317 236 333 283 327 21 130 238 202 213 43 285 271 339 286 262 73 244 217 190 77 164 102 162 71 211 229 357 119 52 273 175 247 50 222 153 224 90 276 113 324 267 60 46 253 7 61 311 142 272 25 125 176 56 118 221 4 139 196 55 63 289 345 104 284 161 191 297 328 305 341 180 204 124 192 17 242 30 250 122 106 314 315 243 12 321 376 358 70 223 252 239 307 348 371 277 27 98 268 288 110 64 313 23 363 145 349 325 37 255 266 147 226 155 290 269 178 5 240 172 8 355 182 97 214 342 115 352 326 35 375 263 332 278 47 215 335 378 293 184 123 91 48 198 346 225 3 282 369 189 193 261 80 144 197 148 337 101 287 169 228 259 340 45 141 295 18 199 149 344 72 309 274 126 138 74 16 329 350 374 206 177 24 373 301 320 96 65 95 330 308 100 201 53 186 367 41 209 368 33 84 246 15 89 87 218 88 14 114 159 54 312 264 216 353 66 152 258 154 76 136 105 59 44 173 31 120 170 127 151 188 361 360 310 179 133 292 160 302 167 270 42 19 146 79 58 158 359 135 38 109 298 75 343 366 165 370 10 220 323 203 334 28 168 128 39 13 81 231 11 251 316 86 372 93 183 156 36 166 207 181 111 78 132 67 140 143 249 82 40 107 322 92 237 303 137 212 134 116 248 51 280 187 260 34 2 235 254 294 117 94 338 281 230 62 174 233 171 103 29 245 205 234 208 300 6 83 22 232 108 331 210 362 68 296 69 163 121 194 20 304 32 351 256 9 299 319 26 > 37 1 -0.18 10 0.03 12 0.42 15 0.66 16 -0.01 17 0.34 18 -0.09 2 -0.18 20 0.6 21 -0.15 22 0.18 23 0.18 24 -0.3 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 1.45 30 -0.15 31 -0.15 34 0.42 4 -0.43 43 0.15 44 0.27 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 6 -0.65 7 -0.57 8 -0.57 9 -0.91 > 9 > 11 1 10 cation 1 10 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 3 11 13 14 hydrophobe 5 10 18 19 21 24 rings 6 16 22 23 27 28 30 rings 6 19 21 25 26 29 31 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 0049C33E00000001 > 59.6716 > 55.932 > 10290309 65 18115584834295456371 10675989 125 16818531451338505357 11595378 159 18041549261941014352 12156800 1 17552973586310536461 12166972 35 16660641925397283670 12422481 6 18268174065870502345 12596602 18 17531241803675583290 13402501 40 18272364278814133312 13583140 156 16950283966952370336 14904385 31 17628328753497483040 17349148 13 16515685542169694314 17492 54 18044631175996297989 21033648 29 17988917898908225082 21623110 236 18410578422059162788 23557571 272 18410298029782949886 23559900 14 18272357711609262768 3383291 50 18336267937987489947 354706 132 18196949777488866572 4073 2 18341898468186421826 469060 322 17676211272824536628 508706 21 18340765945219079656 5104073 3 18340486673903347298 > 606.25 14.04 3.63 2.01 23.22 0.66 0.33 1.28 -3.12 -5.07 -1.08 -1.34 -0.42 2.28 > 1272.655 > 344.6 > 2 5 10 $$$$