911921 -OEChem-04262414023D 28 28 0 0 0 0 0 0 0999 V2000 -1.5628 -3.2877 -0.2091 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2308 1.6567 0.2710 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1557 0.0064 0.4594 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0267 0.8614 0.3702 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8641 -0.6489 0.0525 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3800 -1.4931 0.1490 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8897 -1.9487 0.3921 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1624 2.4762 -1.6716 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6751 1.5157 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3652 0.6127 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7688 -0.2192 0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3719 2.8602 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9496 -1.6318 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6818 1.3458 0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1142 -1.0858 0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0557 -2.9948 -1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9494 1.9749 -0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9136 1.0751 -0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0578 0.8449 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8424 2.5836 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1676 3.3199 1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0264 3.5515 -0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4547 2.7409 0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6174 1.3016 1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0091 1.9681 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8006 -2.4421 -0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4870 -3.9572 -1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8095 -2.4377 -2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 20 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 5 10 1 0 0 0 0 5 13 2 0 0 0 0 6 11 2 0 0 0 0 6 13 1 0 0 0 0 7 15 3 0 0 0 0 8 17 3 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 14 17 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > 911921 > 0.6 > 7 135 325 294 327 178 323 303 343 236 250 206 121 237 146 336 280 299 215 337 274 141 340 156 256 265 214 284 113 248 144 330 150 308 125 205 347 100 295 203 263 140 166 222 318 266 57 341 107 260 220 138 331 257 109 344 132 243 335 314 169 311 112 273 233 312 171 290 118 177 27 319 281 329 221 18 200 277 279 75 173 305 189 234 285 282 246 328 204 270 223 22 297 76 296 326 68 172 307 83 231 268 278 60 145 105 213 130 126 272 339 315 91 229 148 123 275 158 131 184 95 334 157 96 345 351 262 31 241 244 269 124 85 90 301 77 88 142 245 17 267 309 67 251 110 147 103 72 226 258 108 259 320 240 160 293 349 63 230 321 87 292 101 159 338 92 300 168 283 228 253 255 106 36 136 304 227 208 225 286 80 209 111 317 289 181 30 74 218 264 188 139 191 154 348 310 65 28 247 15 122 239 291 192 254 242 185 153 137 129 271 287 143 117 51 174 128 324 49 43 82 313 219 79 84 98 249 89 119 342 167 10 332 333 350 93 61 302 115 235 97 306 19 170 207 5 180 133 179 152 24 193 73 238 86 288 276 155 210 62 13 252 182 35 190 194 104 21 120 187 211 212 42 116 161 71 56 127 202 316 1 164 195 64 322 217 2 175 232 23 216 199 201 197 163 47 44 102 183 34 26 346 39 50 41 48 134 261 46 55 149 11 20 59 162 186 198 25 45 29 14 16 114 70 52 78 8 32 12 3 298 33 196 37 38 58 176 94 9 66 224 99 81 4 54 165 69 6 40 53 151 > 17 1 -0.33 10 0.72 11 0.72 13 0.72 14 0.57 15 0.62 16 0.23 17 0.36 2 -0.87 20 0.4 3 -0.53 4 -0.62 5 -0.62 6 -0.62 7 -0.56 8 -0.56 9 0.37 > 5 > 7 1 16 hydrophobe 1 2 donor 1 7 acceptor 1 8 acceptor 4 2 4 5 10 cation 4 3 4 6 11 cation 6 4 5 6 10 11 13 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 000DEA3100000007 > 37.4376 > 35.562 > 10756046 5 18338806705697555222 12173636 292 18340762732430087373 12553582 1 17835238230991787883 12788726 201 18192982940876762587 13140716 1 18409442570744049290 13583140 156 17240755126262817201 13836976 161 18267863874711119869 14115302 16 18272648996232709400 14178342 30 18194666280241231688 16945 1 18050565450024339538 20645476 183 18409459076139785228 20645477 70 17690272717539096005 20671657 1 18335708225959133956 20711985 365 18412539942023133635 21501502 16 18410572933195914386 21524375 3 18264489486299360673 22620623 9 17844541104642940293 23402539 116 17914879964158739205 23557571 272 18059011808465876848 23558518 356 18334571390844049074 23559900 14 18059002896915386978 23598291 2 18261106404937493910 25147074 1 18261666069325089520 3060560 45 18122622743361776703 352729 6 18343022147178772163 53777708 50 18336264647530188130 58051976 378 18050286165887144686 68521 5 18052539056538133455 7164475 11 18340196518016866271 7364860 26 17621598311767842203 7832392 63 18335706057095452268 81228 2 18191853729555045563 9999458 23 17968948469776343345 > 318.83 7.22 4.1 0.93 0.29 1.21 0.34 -3.59 0.62 -3.5 0.9 0.46 -0.19 -2.03 > 623.528 > 189.9 > 2 5 10 $$$$