65280110 -OEChem-05042418433D 34 35 0 1 0 0 0 0 0999 V2000 -0.8024 0.4680 -1.9629 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5284 2.4169 1.2534 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7816 1.2551 0.2376 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3372 -0.1015 -1.6157 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 1.4810 0.8701 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5309 2.1776 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9896 0.1643 0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7018 1.3667 -0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9699 0.1151 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6612 0.4227 -0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8787 -0.9296 1.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2808 -1.0071 0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2045 0.1045 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7868 -2.2385 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7105 -1.1267 -0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3494 -2.2702 0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0017 -2.2983 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8576 1.3194 1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1915 3.1446 0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0965 2.3953 -1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4009 1.0366 0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6736 -0.2389 -0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2342 -0.5569 2.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8784 -1.0720 1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1186 3.2933 1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0382 2.0353 2.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3355 -0.9789 1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7721 0.9994 -0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2349 -3.1506 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 -1.1733 -1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9453 -2.6511 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3052 -2.2022 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3967 -3.0050 1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3952 -3.2569 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 2 5 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 8 2 0 0 0 0 3 10 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 15 2 0 0 0 0 13 28 1 0 0 0 0 14 17 2 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > 65280110 > 0.6 > 1 28 32 241 190 154 302 244 272 155 87 139 180 10 73 312 229 214 29 314 14 67 7 53 96 34 200 166 228 167 253 264 163 236 74 296 181 151 171 42 21 321 146 153 189 144 209 289 40 176 231 258 215 223 18 12 92 304 43 113 137 118 270 131 285 239 108 219 157 259 47 183 76 273 81 299 295 140 70 50 199 185 267 125 117 205 2 128 178 254 225 164 319 208 114 211 179 308 275 232 48 135 152 160 38 238 262 197 134 66 161 132 266 3 93 249 222 94 44 150 195 15 141 112 23 59 13 174 245 186 5 107 65 170 49 257 226 281 172 37 46 103 82 311 4 182 22 203 323 58 71 19 221 301 261 184 162 317 104 133 62 9 57 68 276 291 54 230 286 72 148 298 322 201 143 175 158 55 227 85 95 313 101 192 20 210 142 88 156 100 41 240 274 6 75 252 69 25 303 207 284 45 309 136 124 91 86 288 123 27 26 235 52 145 102 320 246 30 234 268 149 193 63 224 282 31 51 293 122 294 237 220 256 24 218 279 60 242 39 16 318 80 35 310 110 278 109 36 305 106 315 120 79 77 159 11 204 56 290 283 129 188 187 165 248 277 169 243 216 99 111 206 121 126 306 233 147 271 84 217 115 90 307 287 78 33 177 297 116 247 263 213 300 198 119 105 280 17 191 130 98 255 212 97 64 260 89 61 173 316 251 202 250 8 127 292 168 265 194 196 138 269 83 > 22 1 0.18 10 0.34 12 -0.15 13 -0.15 14 -0.15 15 -0.15 17 -0.15 2 -0.99 25 0.36 26 0.36 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 34 0.15 4 -0.51 5 0.41 6 0.18 7 -0.14 8 0.2 9 0.18 > 5 > 7 1 16 hydrophobe 1 2 cation 1 2 donor 1 3 acceptor 3 3 4 10 cation 5 1 3 4 8 10 rings 6 7 12 13 14 15 17 rings > 17 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 03E4186E00000001 > 21.2363 > 35.521 > 11552529 35 17844815974161182291 117890 22 18335993068232311987 12035758 1 18269264837609408104 12202030 40 17968086495678450601 12506688 2 18410297977720927402 12553582 1 18128524990673371398 12633257 1 18267872687878756947 13533116 47 18272090556728126371 13583140 156 17915457410317894321 14251732 17 11167668624992271222 14251740 57 17682986614596204043 14251745 187 17968106359912933010 14251764 30 17987255368676467286 15276787 5 14117225123334120862 15375462 189 18202278066116989132 15422964 175 18335979856791531557 15527383 91 18343027670364192729 15635459 17 18335134298048036355 17357779 13 17896328076515557899 17492 54 16445062900525951110 17834074 16 18335144180551389603 19766037 51 18336551521011751599 20645477 70 18200013114976495357 21713013 43 17822860770751871111 21731516 1 18128519480214350388 221490 88 18410297978201189650 22445834 79 18202557371861175053 23402539 116 15791732979842973342 23557571 272 17240474793299339381 23559900 14 18334012808861668645 2748010 2 18263910180820403644 2838139 119 16009617757812706614 3323516 105 18408328799708864130 458136 41 18197497539947110776 81228 2 17192329159563253320 > 338.76 7.05 2.64 1.38 3.21 0.39 -0.43 3.46 0.87 -1.12 0.64 0.46 -0.25 1.45 > 689.6 > 199 > 2 5 10 $$$$