66921364 -OEChem-05072405563D 55 57 0 0 0 0 0 0 0999 V2000 4.1140 0.5897 0.6534 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5874 0.7710 -1.6266 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3486 0.6570 2.0792 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1761 0.8577 -0.2917 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7632 1.5703 0.2632 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6011 3.9252 -0.7183 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8627 1.6323 0.1535 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1758 2.7087 -0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6760 2.6768 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3536 2.6404 -1.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6323 1.5117 1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2948 1.4757 -1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7917 1.5827 -0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4512 -1.0050 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9654 0.7478 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7894 -1.7291 1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5868 -1.5398 -0.9926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2632 -2.9881 0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0607 -2.7988 -1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3991 -3.5230 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9609 0.9463 1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0568 -0.3222 -0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1392 -0.9954 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0478 0.0747 1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1437 -1.1937 -0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8364 -4.8691 -0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3010 -1.9281 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4636 -1.4757 -0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1276 2.6399 1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2215 3.6100 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9305 3.5741 -1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0072 2.5609 -2.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0965 0.5616 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0087 1.5996 2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1509 1.5453 -1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7966 0.5204 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3777 4.0129 -0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 3.9178 -1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9018 2.3869 0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6692 -1.3310 2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0970 -0.9940 -1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7503 -3.5429 1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1738 -3.2054 -2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9021 1.7762 1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3259 -0.5395 -1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8178 0.2410 1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2052 -2.0232 -1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5835 -5.6435 -0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9471 -5.0743 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5314 -4.9381 -1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9900 -2.9371 0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6445 -2.0196 1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8278 -0.4879 -0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2947 -2.1836 -0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1646 -1.4173 -1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 14 1 0 0 0 0 2 13 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 19 2 0 0 0 0 17 41 1 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 26 1 0 0 0 0 21 24 1 0 0 0 0 21 44 1 0 0 0 0 22 25 2 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > 66921364 > 0.8 > 1 183 162 265 178 154 47 315 309 69 319 133 219 201 323 204 90 317 187 225 74 327 196 310 268 131 334 164 107 303 99 38 189 274 179 168 289 134 167 218 306 41 136 312 214 148 314 151 83 17 111 68 96 329 230 273 94 241 89 49 197 57 205 81 331 173 175 65 186 58 238 252 181 80 217 34 150 53 7 105 97 228 220 277 261 188 318 37 210 155 305 72 176 251 258 127 3 253 139 215 14 144 171 308 182 48 264 223 247 321 137 130 46 28 149 165 128 276 116 85 119 242 13 159 8 103 244 332 293 122 117 249 73 307 158 192 260 4 87 166 106 283 62 55 213 269 113 266 12 102 124 135 291 169 227 39 75 88 180 112 118 123 153 257 98 115 284 184 259 295 208 67 211 324 221 20 104 193 84 16 44 243 267 26 311 292 200 78 245 147 285 10 216 300 18 120 101 54 233 160 52 156 279 199 226 11 287 63 177 174 325 207 121 146 302 299 248 29 42 110 76 114 195 21 51 66 222 212 2 109 281 61 140 64 326 246 239 313 143 59 235 100 125 126 132 224 129 316 294 278 25 70 35 203 328 297 229 43 240 296 108 232 157 280 60 231 138 91 320 145 56 152 30 191 209 271 322 50 290 250 237 45 79 33 86 286 71 93 172 270 31 288 24 22 170 15 262 236 27 77 202 40 272 333 82 263 185 161 256 194 298 254 206 36 9 255 275 282 163 234 198 190 95 304 330 19 92 142 141 32 5 23 301 6 > 36 1 1.45 11 0.36 12 0.36 13 0.57 14 -0.01 15 0.12 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 0.14 27 0.14 3 -0.65 37 0.36 38 0.36 39 0.37 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.85 6 -0.99 7 -0.55 8 0.33 > 7.2 > 10 1 2 acceptor 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 cation 1 6 donor 1 7 donor 6 14 16 17 18 19 20 rings 6 15 21 22 23 24 25 rings 6 5 8 9 10 11 12 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 03FD239400000001 > 60.6273 > 50.768 > 10928967 22 17902526890981383283 11421498 54 18202009815513953672 12107183 9 17983311330816348105 12553582 1 18409160026331310452 12596602 18 17418380215817055249 12623949 98 17988655042588440438 12892183 10 17989485203858426385 13122387 1 18266735779612116126 13150687 139 17825695463186530428 13402501 40 18261111910706032386 13533116 47 18341897450411125715 13583140 156 17774704416519237241 1361 2 18411702101842589891 14251740 57 18273222966898353295 14429115 67 18411700980892152263 14863182 85 18409733988976192820 15003188 105 18113613439668747170 15664445 248 17894642426558988412 15927050 60 17545044166049282004 17492 89 18194119620887799526 17818456 19 17985562052403519785 1813 80 17967256386011934405 19301679 30 18335144181310967241 1979834 28 18412537738778465338 20028762 73 18269837665117379342 20715895 44 8142084243162928462 20764821 26 18189068649021645243 20775530 9 18121781617141075462 21033648 29 14333134009899190761 21197605 99 18121222244816589579 21285901 2 17894906321933271845 21315759 227 17975405824816503862 21315764 119 14129324179619958203 21344244 181 18129680672727613174 23379529 103 17332535570870445454 23466295 7 17476367101941178430 3117164 225 17984151357467970633 3737641 26 18270404875989315190 3886686 26 17840320926066152571 46194498 28 17386284419288565965 463206 1 18267862981215620795 5309563 4 18409730625436681191 86090 222 18411139164409736146 > 547.53 12.89 4.91 1.46 22.89 2.99 0.15 8.13 1.98 -4.1 -1.15 -0.82 -0.28 0.21 > 1148.402 > 309.9 > 2 5 10 $$$$