70630414 -OEChem-03282414073D 41 43 0 1 0 0 0 0 0999 V2000 6.0098 1.2222 0.3121 I 0 0 0 0 0 0 0 0 0 0 0 0 1.9798 0.2677 -1.9502 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9503 1.6633 2.2058 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1696 -2.6149 0.9433 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0594 -2.6995 0.0857 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0006 1.5330 -1.3798 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8239 -0.0997 0.6430 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9527 1.4027 0.6869 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9021 0.0608 -0.4824 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5601 0.0091 -1.0013 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1641 -0.5692 0.3758 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4181 1.3576 0.1873 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4836 1.0668 1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2284 1.3850 -0.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4887 -0.9010 -1.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0403 -2.0614 0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0647 1.4881 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3669 1.5236 0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2920 0.3836 0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2234 0.5204 -0.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2175 -0.8092 1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0803 -0.5355 -1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0744 -1.8652 0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0059 -1.7284 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1702 -0.7494 -0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7774 -0.2444 1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 2.2787 -0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5616 2.1023 -0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4781 1.8146 -1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3607 -1.2400 -1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9704 -1.8108 -2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8543 -0.4027 -2.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1146 1.3704 1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1085 -3.5927 0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8541 2.4811 0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1879 1.5392 1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2900 1.4441 -1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4945 -0.9282 1.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8051 -0.4292 -1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0160 -2.7943 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6729 -2.5507 -0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 13 2 0 0 0 0 4 16 1 0 0 0 0 4 34 1 0 0 0 0 5 16 2 0 0 0 0 6 17 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 18 36 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 37 1 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 70630414 > 0.8 > 1 301 173 146 184 233 77 357 210 110 20 262 317 350 115 244 275 359 200 103 2 363 67 43 240 351 268 118 316 356 248 89 342 254 281 46 286 197 126 182 162 311 263 258 90 344 193 270 196 340 288 93 306 266 68 239 79 272 314 349 22 87 11 149 188 236 243 57 166 69 124 202 209 345 273 134 267 249 224 299 120 280 277 252 303 145 44 92 132 291 130 116 131 295 338 155 297 165 226 133 313 364 16 335 100 354 220 157 27 142 88 216 52 65 171 304 264 287 186 33 282 59 274 300 219 361 60 50 228 242 127 117 71 271 180 353 223 63 285 80 36 247 312 56 315 328 84 74 169 9 325 34 265 111 94 296 105 185 331 101 308 35 241 138 159 14 212 158 7 139 179 213 23 319 136 140 83 348 161 178 154 104 150 337 62 278 70 250 54 10 218 73 109 82 37 108 86 256 195 66 15 201 137 237 128 238 191 222 251 32 358 12 96 269 91 229 355 294 334 190 98 235 6 253 194 167 284 40 292 309 189 156 13 148 28 21 234 321 322 125 99 97 163 307 339 343 204 175 18 341 30 283 332 232 360 199 174 119 230 246 310 170 289 144 214 259 61 85 324 151 135 19 347 95 164 168 203 183 3 215 141 55 260 326 305 81 352 293 72 58 257 39 336 29 362 211 114 113 25 38 329 24 205 221 78 102 207 153 231 245 206 327 5 255 152 147 318 42 48 187 208 323 47 198 177 53 76 217 320 176 107 75 192 51 8 346 181 45 122 279 172 106 129 302 290 227 112 26 41 123 4 49 333 31 160 261 121 298 64 143 17 276 225 330 > 30 1 -0.19 10 0.23 11 0.36 12 0.28 13 0.58 14 0.19 16 0.66 17 0.57 18 0.2 19 -0.14 2 -0.45 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.57 33 0.37 34 0.5 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 5 -0.57 6 -0.57 7 -0.59 8 -0.65 9 0.44 > 6.8 > 10 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 3 4 5 16 anion 4 7 9 12 13 rings 6 19 20 21 22 23 24 rings 7 2 7 9 10 11 12 13 rings > 24 > 1 > 3 > 0 > 0 > 0 > 1 > 4 > 0435BC0E00000001 > 69.7501 > 54.766 > 10366900 7 18343304781928242345 10447042 23 18409443687330271735 11089746 13 15357693119367475157 11135609 149 16010689669669771866 11135609 99 18410288074376480790 11578080 2 14404037271800450066 11796584 16 18197221351721083591 12553582 1 16916775258736360228 12596602 18 17346886654133034667 12633257 1 17132119078403209783 12670546 177 17530967994825281285 13103583 49 17560537131245755019 13464513 79 17918277575400476868 14251764 30 17489038071323042302 14849402 71 14907327711012562160 15183329 4 15068617189057171405 15250474 111 18336544898489062747 15475509 8 10303547125713335264 15537594 2 18343303704055449063 17857418 61 18409726232059696723 20281475 54 18337112276574696241 21033648 29 14548453553846679587 21054139 6 18335140933619371838 21503847 285 11312052136970807430 21521721 280 17845657083476418680 21774942 28 15864612991155970805 23559900 14 18337666516693429697 239999 70 18272940427328506748 25222932 49 18201993356898302534 2838139 119 12468628461436745167 3004659 81 17968093079916303507 339767 52 17967811691229010535 3737641 26 15337737988340608980 38570 142 14331988507677083848 4259306 186 18408600353864937423 4325135 7 18412546547967522356 4340502 62 18411979179046212356 437795 51 17559954488894194448 439807 62 18187650237005856827 5104073 3 17988361473057449937 6328613 192 11023822899249433482 6913067 236 17894907455799759428 7495541 125 18272931635209035984 960060 61 17967250893038386551 > 476.25 15.18 2.34 1.55 13.45 1.27 -0.22 3.52 -1.68 -0.88 0.61 -0.95 -0.18 0.28 > 976.559 > 280.1 > 2 5 10 $$$$