71060620 -OEChem-04192409463D 84 88 0 1 0 0 0 0 0999 V2000 -7.8703 -3.7530 -0.9839 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2188 2.0214 0.6404 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5169 -0.7152 2.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0622 -0.1231 -2.2685 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5233 2.4249 0.7774 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6264 -0.8958 0.1145 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0741 0.3915 -0.2423 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8862 -2.0951 -1.0583 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5019 2.4169 -2.9803 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8494 0.2459 0.1392 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2817 0.2309 0.7699 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8520 0.1637 -1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9479 -0.8437 0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7495 1.6798 0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3823 1.6527 0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4405 0.0730 -1.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6454 -1.0527 -1.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 -0.8371 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5333 3.8409 1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5236 -0.8480 0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8432 -0.9626 0.1833 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2470 -2.0908 0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1278 -0.5687 -0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1541 4.0895 2.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2700 4.6112 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9487 -1.4998 1.1047 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1340 -3.0761 0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0149 -1.5538 -1.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2932 -1.5631 0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0179 -2.8075 -0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5927 -2.8815 1.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6755 0.7162 -1.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4807 -0.8713 0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5741 -2.3070 -0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8134 2.2311 -1.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4646 -1.2225 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8137 0.0229 1.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6639 2.8865 -0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4379 2.8973 -1.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7703 -0.7223 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1158 0.5312 1.8704 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0775 0.1630 0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1594 0.0791 1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3592 1.0292 -1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4002 -0.7287 -1.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8404 -0.6890 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3891 -1.8365 0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1488 1.9309 -0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4860 1.9375 1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9231 1.0257 -1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5024 -0.0929 -3.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1116 -2.0220 -1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3408 -1.0684 -1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4937 4.1882 1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7777 -1.6372 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5680 -2.3132 1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1467 0.3822 -1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2235 3.8566 2.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6631 3.4830 3.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0446 5.1422 2.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3332 4.3504 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8384 4.4031 -0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2000 5.6897 0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0586 -0.8210 1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1376 -4.0519 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7001 -1.3474 -1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8066 1.1421 0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7183 -2.8529 2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4236 -3.2812 2.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3861 -3.6013 0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9616 -2.9693 -1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3620 -2.5177 -1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0785 0.3233 2.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6251 2.3722 -0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1631 2.8637 0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8708 3.9381 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8224 2.4255 -2.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8883 2.8278 -0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5271 3.9618 -2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5195 -1.0082 -0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9730 1.9703 -3.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4146 1.9637 -2.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3783 1.2216 2.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0827 0.5701 1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 15 2 0 0 0 0 3 20 2 0 0 0 0 4 32 2 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 19 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 32 1 0 0 0 0 7 67 1 0 0 0 0 8 34 1 0 0 0 0 8 36 1 0 0 0 0 8 72 1 0 0 0 0 9 35 1 0 0 0 0 9 81 1 0 0 0 0 9 82 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 11 43 1 0 0 0 0 12 16 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 21 26 1 0 0 0 0 21 55 1 0 0 0 0 22 27 1 0 0 0 0 22 56 1 0 0 0 0 23 28 2 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 29 1 0 0 0 0 26 31 1 0 0 0 0 26 64 1 0 0 0 0 27 30 2 0 0 0 0 27 65 1 0 0 0 0 28 30 1 0 0 0 0 28 66 1 0 0 0 0 29 33 1 0 0 0 0 29 34 2 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 33 37 2 0 0 0 0 34 71 1 0 0 0 0 35 38 1 0 0 0 0 35 39 1 0 0 0 0 36 40 2 0 0 0 0 37 41 1 0 0 0 0 37 73 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 40 42 1 0 0 0 0 40 80 1 0 0 0 0 41 42 2 0 0 0 0 41 83 1 0 0 0 0 42 84 1 0 0 0 0 M END > 71060620 > 1.4 > 1 38 133 83 134 168 280 210 309 183 122 76 150 180 297 235 214 105 262 139 47 158 354 329 353 194 49 355 89 141 42 213 125 300 120 74 199 186 198 84 149 206 294 184 259 217 212 162 249 336 154 188 346 116 324 135 271 160 211 46 138 288 64 366 189 54 318 103 278 95 295 229 289 60 7 161 6 43 97 345 369 53 230 270 267 304 357 80 358 301 274 107 360 247 276 350 92 16 339 220 71 99 315 298 239 338 251 176 226 222 221 200 273 216 9 123 342 179 44 283 333 40 337 77 164 187 67 45 36 352 55 169 312 102 349 78 284 228 81 57 368 219 203 163 323 82 56 250 264 52 202 322 361 330 185 363 167 365 156 21 136 69 22 374 171 313 364 256 35 320 285 24 121 367 201 48 316 193 31 344 279 236 113 227 253 39 166 33 109 58 257 328 306 244 343 90 91 159 85 146 144 347 148 124 87 37 282 268 319 111 205 261 15 32 63 114 325 98 314 117 88 225 61 334 94 197 17 65 248 73 155 238 317 104 157 373 190 129 4 335 260 126 25 196 311 208 170 332 348 237 128 12 140 240 152 108 147 182 23 29 13 50 307 112 292 34 110 100 26 341 331 137 310 30 174 172 207 351 93 246 79 178 62 252 59 130 269 175 223 293 359 326 254 241 356 86 321 70 153 28 2 277 263 3 215 165 265 72 245 51 302 143 11 234 224 115 340 19 232 5 195 281 20 299 372 14 8 131 308 242 119 75 191 287 177 145 327 181 142 255 375 192 275 204 296 127 305 173 303 209 290 68 272 10 362 151 291 66 101 132 233 218 266 258 371 18 96 118 106 27 41 243 231 370 286 > 47 1 -0.19 10 0.06 11 0.14 13 0.3 14 0.3 15 0.57 17 0.3 18 -0.14 19 0.3 2 -0.57 20 0.57 21 0.36 22 -0.15 23 -0.15 26 0.18 27 -0.15 28 -0.15 29 -0.18 3 -0.57 30 0.19 32 0.57 34 -0.3 35 0.33 36 -0.15 37 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 5 -0.66 56 0.15 57 0.15 6 -0.66 65 0.15 66 0.15 67 0.37 7 -0.73 71 0.15 72 0.27 73 0.15 8 0.03 80 0.15 81 0.36 82 0.36 83 0.15 84 0.15 9 -0.99 > 10.6 > 16 1 2 acceptor 1 3 acceptor 1 31 hydrophobe 1 4 acceptor 1 7 donor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 3 19 24 25 hydrophobe 3 35 38 39 hydrophobe 5 5 10 11 14 15 rings 5 8 29 33 34 36 rings 6 18 22 23 27 28 30 rings 6 33 36 37 40 41 42 rings 6 6 10 12 13 16 17 rings > 42 > 1 > 3 > 0 > 0 > 0 > 1 > 2 > 043C4C8C00000001 > 101.6106 > 81.294 > 10674148 151 9367347046901140586 11621639 179 16445290311398118221 12107698 1 18409169917397990583 12788726 201 18342468075349779159 13165053 68 18051127296251053806 13560911 23 18260831488112236801 13782708 43 17704072863239860111 14118638 360 18337386054680271618 15328829 1 18339631326085365510 15849732 13 18342453755670773934 16664035 7 18340760524786015121 18365409 1 18057880441420075942 18608769 82 18060131080848642559 21033648 29 18059278865448333050 21223535 225 16009298813546437159 21814621 53 17916871197461097574 23559900 14 18187079585621737763 24771293 8 18261116249651551636 249057 25 18187937178599891268 25223398 141 18059569149244633591 2747138 104 18343296007109986747 3418910 222 18412269471037777544 3633792 109 17894904140612306711 4112364 45 17274250794953212648 4144715 1 18198353865840892123 4149490 64 17532097262535532739 6004065 56 18259982708728701638 6086070 43 17458891682929825533 6371009 1 18113337522236701226 6669772 16 17261881461029523469 > 814.55 21.14 4.54 2.07 6.96 3.75 -0.44 -11.77 2.33 -8.02 0.55 1.27 1.09 -3.41 > 1753.403 > 452 > 2 5 10 $$$$