71060440 -OEChem-05042410153D 81 85 0 1 0 0 0 0 0999 V2000 -1.6296 1.7796 1.5549 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 1.1132 -1.8491 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4887 2.5579 1.3354 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6916 1.7300 0.4462 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3246 -0.5355 -0.2450 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2054 1.8694 -0.7528 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1992 -0.5254 -0.2601 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0394 5.1462 0.9484 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5901 -0.3447 0.7590 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1307 -0.5464 0.5674 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0636 -1.1385 1.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7616 -0.6557 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5762 0.7428 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5422 1.1755 1.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5390 -1.0974 2.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1699 -1.4134 0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5953 -1.8365 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9797 3.1451 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4418 0.3855 -0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8067 -1.8956 -1.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8124 -2.9667 0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2425 3.4812 1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1038 3.5702 -1.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9009 0.4773 -0.5888 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7307 -0.4238 -1.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2350 -3.0851 -2.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2407 -4.1563 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4520 -4.2154 -1.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0846 -0.7313 -0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9741 2.8245 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4780 -1.9445 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3845 4.2535 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1641 0.1215 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8088 -1.7890 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6116 4.7202 -1.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8959 4.3446 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8276 -3.1639 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5246 -2.7960 0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5311 -4.1801 0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8587 -3.9969 1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5919 -0.5124 1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3511 -2.1912 1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5214 -0.7703 2.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9253 -1.6870 -0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0457 0.0010 -1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4168 0.7624 -1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6252 0.9633 0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2316 -1.8157 2.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2273 -0.1084 2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 -1.3839 0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0621 -2.4415 0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1416 3.6912 0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6289 -1.0522 -2.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6601 -2.9347 1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1402 3.0438 0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1727 3.1178 2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3917 4.5659 1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9635 3.1035 -1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2057 3.2951 -1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2287 4.6558 -1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0698 0.2651 0.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8686 0.0314 -2.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2035 -1.3696 -1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3943 -3.1334 -3.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4111 -5.0360 0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5703 2.1707 -1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7846 -5.1418 -1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2906 1.1298 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1175 -0.1328 -0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5308 4.5908 -1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8965 4.1553 -2.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8011 5.7789 -1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4544 3.9668 0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2065 3.7511 -1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2122 5.3783 -0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7929 -3.3251 -0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5204 4.8490 1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0405 5.0914 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5582 -2.6542 1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0344 -5.1226 0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3861 -4.7995 1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 19 2 0 0 0 0 3 30 2 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 18 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 6 24 1 0 0 0 0 6 30 1 0 0 0 0 6 66 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 7 69 1 0 0 0 0 8 32 1 0 0 0 0 8 77 1 0 0 0 0 8 78 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 10 41 1 0 0 0 0 11 15 1 0 0 0 0 11 42 1 0 0 0 0 11 43 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 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 18 52 1 0 0 0 0 19 24 1 0 0 0 0 20 26 1 0 0 0 0 20 53 1 0 0 0 0 21 27 2 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 25 1 0 0 0 0 24 61 1 0 0 0 0 25 29 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 28 2 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 27 65 1 0 0 0 0 28 67 1 0 0 0 0 29 31 1 0 0 0 0 29 33 2 0 0 0 0 30 32 1 0 0 0 0 31 34 1 0 0 0 0 31 37 2 0 0 0 0 32 35 1 0 0 0 0 32 36 1 0 0 0 0 33 68 1 0 0 0 0 34 38 2 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 37 39 1 0 0 0 0 37 76 1 0 0 0 0 38 40 1 0 0 0 0 38 79 1 0 0 0 0 39 40 2 0 0 0 0 39 80 1 0 0 0 0 40 81 1 0 0 0 0 M END > 71060440 > 1.4 > 1 311 68 248 85 119 62 314 181 121 128 99 145 18 299 87 218 282 214 66 40 321 74 244 280 243 116 134 212 362 271 287 306 100 195 285 308 144 86 249 255 122 118 338 209 106 296 192 147 344 325 196 304 270 238 356 240 27 103 35 259 114 215 258 334 229 112 199 163 224 335 83 360 213 143 140 340 187 350 201 77 320 173 339 230 302 286 294 354 348 326 233 24 158 104 276 222 42 84 317 264 16 323 184 58 345 197 30 247 288 205 80 274 328 48 267 65 142 251 342 262 359 33 217 351 355 126 208 102 14 98 236 46 179 361 132 266 176 73 4 130 64 239 211 254 72 225 303 343 22 56 307 129 319 312 174 300 60 82 94 49 289 31 297 250 55 25 357 88 17 124 166 123 291 172 273 70 136 245 21 204 337 331 257 164 26 315 322 141 61 216 155 171 53 95 36 150 347 241 115 109 256 207 268 108 159 182 228 293 318 71 364 117 67 93 37 231 235 324 232 110 168 246 113 333 272 301 180 265 10 332 29 101 39 269 210 313 223 127 190 352 107 167 169 160 91 194 234 183 198 219 151 329 253 92 23 341 175 177 260 157 51 3 275 221 43 353 90 170 89 292 44 45 156 6 227 105 19 153 152 81 97 32 203 188 162 330 305 75 38 15 278 290 206 252 358 47 5 50 281 363 316 34 78 327 186 189 202 12 149 135 69 284 220 54 237 76 148 242 295 146 261 79 336 200 11 120 57 309 137 52 193 154 310 139 63 185 298 8 96 20 191 2 111 178 13 138 125 263 133 279 131 28 226 283 346 59 41 349 9 165 277 7 161 > 47 1 -0.57 10 0.14 12 0.3 13 0.3 14 0.57 16 0.3 17 -0.14 18 0.3 19 0.57 2 -0.57 20 -0.15 21 -0.15 24 0.36 25 0.18 26 -0.15 27 -0.15 28 -0.15 29 -0.18 3 -0.57 30 0.57 32 0.33 33 -0.3 34 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.66 40 -0.15 5 -0.66 53 0.15 54 0.15 6 -0.73 64 0.15 65 0.15 66 0.37 67 0.15 68 0.15 69 0.27 7 0.03 76 0.15 77 0.36 78 0.36 79 0.15 8 -0.99 80 0.15 81 0.15 9 0.06 > 10.6 > 15 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 1 7 cation 1 7 donor 1 8 cation 1 8 donor 3 18 22 23 hydrophobe 3 32 35 36 hydrophobe 5 4 9 10 13 14 rings 5 7 29 31 33 34 rings 6 17 20 21 26 27 28 rings 6 31 34 37 38 39 40 rings 6 5 9 11 12 15 16 rings > 40 > 1 > 2 > 0 > 0 > 0 > 1 > 2 > 043C4BD800000001 > 96.348 > 76.219 > 10439779 11 18270125604046075213 11227688 84 18050843618615892695 11963148 33 17694776724387169495 12107183 9 18267592307765252641 12107698 1 18412547643262901261 12633046 712 17822871847625345582 14068700 675 18343581845604593202 14150023 79 18050287274273887712 14347332 77 18411419540244155095 14394314 77 18337393734735372184 14784336 7 18408037416612373826 15361156 5 17897183333701558390 15911013 46 18261958560545423695 17492 89 18339360880805781251 18393751 57 17262984257468699897 19311894 1 18337106753204685313 19315092 285 18129105687162556282 19319366 153 17765712812205761148 21033648 29 16271645555897590954 21703447 108 18268988867910104864 21987440 362 16961261267478934333 23559900 14 18411411830666582609 249057 3 18339642223102677437 3388396 114 18122349244530257893 3504750 166 18049711924528772306 4015057 19 18187652426679522794 45266715 3 17898278648555370938 513532 50 17678442281055268818 57527295 17 18336844068762440972 6004065 56 18336541733541290338 6086070 43 18264190462023293421 6703917 75 10014995700856182226 9555976 147 17845660248318631570 > 780.67 15.59 7.5 1.62 5.36 4.73 0.01 -14.93 -1.1 1.01 -0.16 -1.07 -0.22 -3.32 > 1678.818 > 430.6 > 2 5 10 $$$$