70630415 -OEChem-03292403503D 41 43 0 1 0 0 0 0 0999 V2000 6.2907 0.9423 -0.6080 I 0 0 0 0 0 0 0 0 0 0 0 0 1.9471 -0.4372 -1.8811 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8535 -1.9810 2.2216 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7453 2.2404 1.6488 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3627 2.5067 -0.1438 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0563 -1.5704 -1.4008 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7685 -0.1617 0.7220 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0297 -1.5279 0.6802 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8567 -0.2685 -0.4179 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5206 -0.2345 -0.9076 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1178 0.2984 0.4858 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3483 -1.5819 0.1991 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4057 -1.3448 1.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4690 0.6920 -1.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1691 -1.6242 -0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0136 1.7890 0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1331 -1.5268 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4442 -1.4608 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2695 -0.2480 0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1091 0.9315 0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1946 -0.3044 -0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8739 2.0547 0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9592 0.8187 -1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7989 1.9984 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1449 0.5613 -0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7656 -0.1003 1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 -2.4943 -0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0221 1.6717 -1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7041 0.2666 -2.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9918 -1.6566 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4513 -2.3775 -0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5550 -1.9747 -1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2026 -1.4885 1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6914 3.2156 1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2819 -1.4965 1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0041 -2.3746 0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3899 0.9878 1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3276 -1.2169 -1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7486 2.9733 1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6792 0.7752 -1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3942 2.8729 -0.6335 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 > 70630415 > 0.8 > 1 275 9 230 271 13 21 233 205 208 252 307 184 312 336 173 283 142 349 287 281 277 313 288 308 221 338 319 116 80 239 333 46 143 279 38 217 94 141 18 232 291 199 310 178 267 223 101 347 299 25 115 175 241 211 37 264 306 265 154 345 192 32 155 311 305 24 102 329 159 350 118 14 216 200 98 119 61 71 242 132 129 301 315 215 163 135 226 75 191 304 282 157 229 2 133 337 330 20 273 74 196 85 332 194 235 176 220 300 90 134 259 62 263 195 40 204 181 327 128 335 202 182 53 12 50 33 193 78 125 272 352 168 246 140 158 190 114 76 124 172 96 152 139 295 11 260 162 293 147 26 64 284 48 111 148 59 238 23 131 197 268 258 276 52 185 146 210 95 253 44 222 144 41 70 351 77 126 150 250 212 43 278 326 19 231 289 164 60 84 89 47 137 224 127 93 108 110 16 219 138 97 309 328 331 342 160 251 254 214 123 340 92 353 79 243 314 130 209 4 255 201 49 207 66 39 45 270 87 105 334 31 35 297 67 65 292 213 72 218 151 269 54 106 69 316 203 122 343 161 104 237 189 320 257 17 274 7 348 228 107 248 167 234 113 112 22 324 91 82 171 186 318 169 170 256 290 145 55 68 346 323 8 285 27 317 206 262 34 63 236 303 166 294 296 247 109 149 6 179 339 188 341 249 136 88 103 302 58 240 73 165 298 227 3 29 245 42 180 56 280 86 57 156 225 322 99 81 36 120 187 153 344 244 266 28 51 83 183 325 261 174 5 100 10 198 286 121 30 15 321 177 117 > 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 > 0435BC0F00000001 > 69.4428 > 54.766 > 10498660 4 18343301444955067561 10670039 82 18272937081380632585 10906281 52 17532391918803252566 11089746 13 18410847759457658367 11552529 35 14780415477739058177 12596602 18 13767936702166594517 12633257 1 15574712530051133537 13878862 14 17606374607119143511 13911882 115 8286196167122057676 1420 369 9439403540899984881 14251751 18 9367347020387460509 14528608 73 18412257329575817749 146900 427 12829790538611529718 14739800 52 18268127885928741177 14848178 96 18333733541577139277 15183329 4 18060425676907419566 15210252 30 17822020843211986004 15238133 3 18260823770161156754 1601671 61 17676210182082159438 17349148 13 11239998957890312655 17780758 139 11602818004506423895 17980427 26 18193537073694633694 18222031 100 13039191377439407150 193927 3 10879989194808482437 20626108 58 12247682625720645710 20645477 70 12535336943889583003 21033648 29 18262519307085163816 21424621 283 18187088407811565424 21503847 285 18409167731465547180 21781051 124 11025788787987052032 21864079 5 18412537730668429107 22289505 5 18343588443196462780 22393880 68 18413105087215955131 23559900 14 17131829888926776867 2838139 119 18343018912799509309 312425 54 12107777476858716461 341906 21 18335135410618217059 392239 28 12540702560395493565 4340502 62 11818994106666837444 46194498 28 17773611600607637182 465052 167 9871476387953142644 5104073 3 17167865266015103827 5895379 119 17845093952490539657 59755656 215 18344148090357222892 6328613 192 18335429001782650676 633830 44 18261390126150393542 > 476.25 14.98 2.4 1.6 9.82 0.59 -0.07 8.37 3.61 0.24 -0.67 -0.94 -0.22 0.17 > 977.489 > 279.1 > 2 5 10 $$$$