18677171 -OEChem-05062403583D 81 84 0 1 0 0 0 0 0999 V2000 -3.4831 3.8805 3.4505 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.7741 5.1659 1.5595 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6316 1.6407 -2.2287 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3936 1.2653 0.5064 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9700 -1.6718 0.0733 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3534 -4.5346 -0.0539 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0209 1.6691 -1.3221 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4163 1.7000 -0.8027 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5316 0.2883 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8779 -0.3431 -0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0244 2.3222 -0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9270 -2.5581 -0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2994 -2.2538 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0245 -3.9528 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3966 -3.6489 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5187 2.5783 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7367 1.6188 -2.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6185 0.9718 -2.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4461 -5.8641 0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 1.2086 -0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5238 2.8190 1.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5016 3.1272 -1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8489 -6.4225 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3895 -6.7890 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2276 0.6037 -1.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5225 3.6170 1.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 3.9251 -0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5104 4.1701 0.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3970 0.1176 -0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4646 0.9739 -0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4105 -1.1880 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5542 0.5210 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5002 -1.6410 0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5720 -0.7864 0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7003 1.4348 0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5188 -3.0387 0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5156 2.2229 1.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8950 -3.1492 2.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 -0.3062 -0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3858 0.3098 0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0274 -0.4011 -1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6912 0.2668 -0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0161 3.3767 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2282 2.2969 0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9227 -2.2076 -0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9913 -2.6352 -1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0649 -1.6164 0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5256 -2.3144 -1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7943 -3.8946 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2401 -4.5490 -0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4004 -4.0068 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3302 -3.5701 1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7224 2.6574 -3.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5032 1.0877 -3.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6047 -0.0941 -2.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8911 1.0471 -4.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2721 -5.8153 1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7554 2.3943 1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5321 2.9612 -2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5951 -5.9510 0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8759 -7.4905 0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1715 -6.3286 -0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5793 -7.8278 0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3947 -6.7575 -1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3803 -6.5564 0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7914 -0.2361 -2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5563 1.3519 -2.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2628 4.3477 -1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4483 1.9941 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5727 -1.8524 -0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4198 -1.1382 1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8321 2.1334 -0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6333 0.8598 0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5499 -3.4122 0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9863 -3.7031 0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6140 2.8436 1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3743 2.8805 1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4259 1.5533 2.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4330 -2.5305 3.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9269 -4.1868 2.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8488 -2.8251 2.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 28 1 0 0 0 0 3 8 1 0 0 0 0 3 18 1 0 0 0 0 4 20 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 14 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 15 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 19 57 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 21 58 1 0 0 0 0 22 27 2 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 29 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 68 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 69 1 0 0 0 0 31 33 2 0 0 0 0 31 70 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 36 1 0 0 0 0 34 71 1 0 0 0 0 35 37 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 36 38 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 37 76 1 0 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0 38 79 1 0 0 0 0 38 80 1 0 0 0 0 38 81 1 0 0 0 0 M END > 18677171 > 1.2 > 1 36 175 109 181 322 251 34 155 319 116 260 288 83 329 313 110 294 60 217 192 134 127 335 292 256 59 179 125 145 184 252 339 311 81 165 65 207 285 70 105 132 248 176 236 153 258 124 317 100 310 289 130 66 332 270 191 303 247 20 82 166 316 129 189 308 233 274 328 291 99 295 325 49 141 180 249 315 186 24 197 338 324 341 73 121 279 224 75 299 275 323 266 199 80 296 330 85 188 306 137 290 185 210 202 227 213 114 255 101 164 305 86 302 98 7 15 272 54 300 119 47 336 265 133 57 22 163 187 128 196 232 237 337 331 238 223 253 342 263 234 222 245 97 79 182 215 89 171 88 104 156 198 158 147 243 29 340 178 87 231 228 226 204 177 77 46 150 17 26 31 108 71 230 138 190 62 268 194 157 218 139 32 122 283 250 39 261 112 201 146 267 173 286 334 123 74 144 287 298 320 281 282 273 111 28 321 135 304 148 33 115 76 21 107 13 211 96 61 318 262 170 43 314 9 45 241 195 167 68 214 225 200 151 307 38 301 254 208 35 40 246 55 149 280 93 264 309 161 63 126 56 42 152 117 162 154 4 242 136 219 53 10 30 64 25 5 259 174 235 41 278 271 95 168 106 92 277 239 103 58 205 23 220 284 84 159 113 142 216 203 293 229 327 50 94 209 12 67 183 37 206 27 160 3 8 326 269 91 297 221 333 212 240 14 2 52 343 244 51 276 48 118 131 6 140 172 19 16 18 69 90 102 312 169 72 120 78 44 257 11 193 143 > 39 1 -0.18 10 0.27 11 0.3 12 0.27 13 0.27 14 0.27 15 0.27 16 -0.14 17 0.3 18 0.28 19 0.27 2 -0.18 20 0.57 21 -0.15 22 -0.15 25 0.2 26 0.18 27 -0.15 28 0.18 29 -0.14 3 -0.56 30 -0.15 31 -0.15 32 -0.14 33 -0.14 34 -0.15 35 0.14 36 0.14 4 -0.57 5 -0.81 58 0.15 59 0.15 6 -0.81 68 0.15 69 0.15 7 -0.66 70 0.15 71 0.15 8 0.42 > 12.4 > 11 1 3 acceptor 1 37 hydrophobe 1 38 hydrophobe 1 4 acceptor 1 5 cation 1 6 cation 3 19 23 24 hydrophobe 6 16 21 22 26 27 28 rings 6 29 30 31 32 33 34 rings 6 3 7 8 11 17 18 rings 6 5 6 12 13 14 15 rings > 38 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 011CFDB300000001 > 93.7908 > 55.824 > 10581848 127 18268170694174411307 11093857 5 18341065059890401550 12422481 6 17678475064345518596 13782708 43 12902131776785664216 14068700 675 18045501073765552006 14400156 188 17257662638343284638 15064986 96 17466792576404207561 15400415 2 18193274079498558844 15439362 3 17397820186646418381 15911013 46 18263357148078272578 16096371 109 17620207433653362865 16994733 274 15911636810544500817 18393751 57 18123482587668658937 22122407 14 17131822154461518232 255183 313 18189344485107255325 3886686 26 18339083683526813916 4017518 198 18119248355172259023 4073 2 18411414017317048216 4144715 1 18271814531907197680 4616759 239 18272072912775946512 484985 159 18334006194885937023 5104073 3 18339634552423267568 563151 248 18188501146518597089 57527293 21 17967532347205211324 6058803 2 18043553786959931428 6679774 75 17536630350817786267 6697151 62 17695344068804271935 9961470 85 18196655086227795014 9981440 41 16916223235427790181 > 759.08 17.43 10 2.24 34.42 17.95 -0.1 -4.9 -8.93 -24.13 -4.6 -0.4 -2.59 -3.12 > 1571.286 > 437 > 2 5 10 $$$$