2799237 -OEChem-09182622413D 45 45 0 0 0 0 0 0 0999 V2000 2.6170 0.3794 -0.8606 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5846 -1.8500 1.6605 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2729 -1.3561 -1.5949 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5273 -1.7013 0.8616 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0106 1.0131 1.2620 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2898 2.1840 -0.6065 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3655 -0.7030 -0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9594 3.1764 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5094 3.1949 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4581 -0.1310 0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9863 -1.4753 -1.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6452 1.8709 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4175 -1.6160 0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6417 0.8528 -0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9730 1.1804 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2667 1.7130 1.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2755 -0.3541 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2775 -2.2645 -0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9050 -0.5275 0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9007 0.5061 1.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3546 -1.3842 -2.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7403 -2.7082 1.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0440 3.3739 -1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4889 4.0007 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6027 3.0722 1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9509 4.1620 -0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1124 0.2142 1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2165 -0.8946 0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9609 0.7162 0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4989 -2.3799 -1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2294 -1.7698 -2.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 -0.8506 -2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3624 2.2302 -1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1532 0.9836 -1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2667 2.5112 1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7968 -1.5423 -0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5302 -2.6180 0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6503 -3.1140 -0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3890 0.3781 2.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3092 -1.4990 -2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3643 -0.4717 -3.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -2.2418 -3.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9528 -3.0568 0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3009 -2.3302 2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3928 -3.5521 1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 2 13 2 0 0 0 0 3 17 1 0 0 0 0 3 21 1 0 0 0 0 4 19 1 0 0 0 0 4 22 1 0 0 0 0 5 15 2 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 6 33 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 16 20 2 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > 2799237 > 1 > 1 66 123 192 143 171 156 164 109 322 37 122 196 160 183 311 131 263 120 137 73 16 203 232 29 190 32 187 52 244 240 257 89 273 130 318 186 9 195 145 305 317 12 176 264 64 284 256 17 301 255 87 161 278 58 262 297 150 323 182 175 180 62 82 159 198 225 219 44 202 181 34 280 269 148 231 135 124 197 126 18 94 209 121 314 100 272 140 290 149 93 239 167 78 13 253 327 79 166 296 246 224 245 39 260 259 163 144 189 234 266 105 243 76 247 210 28 308 206 99 241 275 233 201 326 155 304 19 154 65 55 112 294 133 111 7 75 252 152 147 125 212 271 235 146 169 237 216 208 153 184 142 23 199 81 47 191 165 277 287 285 258 2 42 222 162 325 207 96 134 138 291 157 315 286 61 107 276 250 267 129 221 158 188 10 217 98 242 228 110 119 136 227 40 279 74 289 251 97 60 185 116 249 92 316 177 226 68 307 172 321 114 270 303 15 168 103 95 104 319 312 77 25 118 51 80 178 67 33 26 3 268 236 313 281 220 230 170 282 31 309 71 151 306 43 205 106 254 320 54 200 91 194 38 59 215 4 53 213 22 41 49 292 117 24 324 293 84 5 310 300 298 108 72 229 128 6 288 83 179 35 86 21 8 48 14 141 204 102 211 27 223 261 63 299 70 302 90 265 283 85 127 193 238 69 101 274 56 11 132 30 45 115 50 218 88 113 173 174 248 20 57 36 214 46 139 295 > 24 1 -0.43 12 -0.14 13 0.45 14 -0.15 15 0.78 16 -0.15 17 0.08 18 0.06 19 0.08 2 -0.57 20 -0.15 21 0.28 22 0.28 3 -0.36 33 0.37 34 0.15 35 0.15 39 0.15 4 -0.36 5 -0.57 6 -0.73 7 0.34 8 0.14 9 0.3 > 9 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 7 10 11 hydrophobe 6 12 14 16 17 19 20 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 002AB68500000001 > 70.6751 > 35.528 > 10616163 171 18265621983186344436 11552529 35 17346589760186587004 11578080 2 17558804369556311737 12156800 1 15739187224234919418 12403259 327 15482681173296973439 12539773 59 18059864913503925915 12553582 1 18335988583879935192 12596599 1 18268733690933868827 12633257 1 18262816106716306891 13224815 77 18335421223422219336 14081887 123 18126828435958471640 14251705 54 18263087780424433059 17349148 13 17241335660276494200 19026451 147 17840568611718078887 192875 21 18045472297289996371 20291156 8 18410301302052209072 20442098 301 18270679745264094116 21315764 21 16445573971474607159 21731516 1 18412828001195037924 23728640 28 17905595606364307969 238 59 17615941732222157119 6287921 2 17988362688817907088 6438718 38 18129100017895370219 > 418.42 7.35 3.51 1.74 4.39 1.47 -0.45 -3.98 -0.02 -1.14 0.2 -1.23 -1.04 -0.14 > 853.891 > 242.3 > 2 5 10 $$$$