10760952 -OEChem-04262400073D 54 55 0 0 0 0 0 0 0999 V2000 -11.9498 0.7142 -0.1091 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2466 -2.3280 0.0583 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4259 2.8822 -0.0461 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 -0.5533 0.1849 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0816 0.4127 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8265 -0.4597 0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3790 -0.3976 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5246 0.3494 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6405 0.4688 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2642 -0.5224 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9021 -0.3908 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1666 0.4739 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0194 0.3044 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4625 -0.3284 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4533 -0.0930 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5209 -1.1326 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9266 -0.6885 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7846 1.2038 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2444 0.6696 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1784 1.6829 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9491 -1.6431 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5806 1.0766 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1880 -0.5883 -0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2806 -1.2351 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5957 0.1220 -0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0084 1.0679 -0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1240 1.0655 1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8784 -1.0828 1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8081 -1.1437 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4273 -1.0918 0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3522 -1.0110 -0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5188 1.0010 1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5004 1.0060 -0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6832 1.0594 0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5934 1.1769 -0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2670 -1.1626 1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2864 -1.1954 -0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8729 -0.9581 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9356 -1.1191 0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1768 1.0438 0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1175 1.2059 -0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9998 0.9506 -0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0543 0.9460 1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5185 -1.0519 0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4606 -0.8851 -1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 -1.5597 0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 1.9895 0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7304 -2.7074 -0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8500 2.1291 -0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0726 -1.9768 -0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1209 -1.3018 0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0506 -1.1102 -1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1855 -0.1409 -0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6329 0.4370 -0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 23 1 0 0 0 0 2 16 2 0 0 0 0 3 20 2 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 4 46 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 18 20 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 21 24 1 0 0 0 0 21 48 1 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 54 1 0 0 0 0 M END > 10760952 > 1.2 > 1 172 131 279 190 75 187 136 94 274 109 238 63 195 36 19 152 179 309 192 106 232 23 9 300 260 189 166 54 81 51 288 157 128 164 43 194 240 231 111 249 149 163 102 61 37 317 10 110 258 278 76 4 276 29 292 233 215 244 235 113 282 159 147 118 198 286 48 266 169 7 193 85 293 206 285 270 100 243 222 116 101 59 53 55 290 15 229 171 93 92 257 70 241 150 137 11 297 135 246 95 161 185 252 125 239 65 160 158 265 181 58 236 267 203 50 175 44 302 39 108 281 205 283 17 31 273 140 230 80 183 289 16 242 162 142 204 91 200 66 251 18 186 223 280 139 313 151 45 73 112 25 214 83 197 2 191 256 96 301 123 62 97 307 303 122 218 196 250 141 216 104 107 308 295 220 310 49 148 6 38 146 226 47 320 64 77 170 20 90 284 287 299 24 228 126 213 306 298 253 261 210 221 217 234 277 176 132 225 211 219 201 318 34 207 188 78 155 304 269 165 316 212 209 127 275 82 56 67 5 156 88 315 52 254 129 294 174 247 27 41 79 182 99 168 32 262 314 245 144 68 115 154 114 130 177 167 86 268 208 138 13 30 121 272 119 255 153 202 105 173 72 69 71 259 117 33 264 124 57 42 40 296 311 87 8 133 46 178 89 199 21 305 227 98 145 60 184 237 120 134 224 12 103 271 35 84 291 22 319 180 14 312 74 28 143 248 263 26 3 > 23 1 -0.46 13 0.37 14 0.23 15 0.11 16 0.47 17 0.09 18 -0.14 19 0.09 2 -0.57 20 0.47 21 -0.15 22 -0.15 23 0.23 24 -0.15 25 -0.15 3 -0.57 4 -0.87 46 0.4 47 0.15 48 0.15 49 0.15 50 0.15 54 0.15 > 12 > 7 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 1 4 cation 1 4 donor 6 15 16 17 18 19 20 rings 6 17 19 21 22 24 25 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00A432F800000001 > 43.577 > 35.541 > 10299344 5 18131913763067378015 11135609 127 18270678796562229096 12522641 33 18341614798614285503 14170010 4 18409731773364073992 14251764 46 18411981356816196975 14251920 1 18410855455833200994 14344974 52 18260267478388258275 15061470 23 18412543198937588057 15247644 1 16200434667770825807 15419008 47 17458057170958656708 15510794 2 18187650224199764547 15840311 113 18260551164107958781 16120349 18 18410855481613931049 16728433 110 17703784842548134065 1754911 235 18333726923844627343 21362267 2 18336250341638860245 21362267 313 12613295540357712869 21792934 111 18202277018118972576 232437 2 18342175571250506207 23581129 1 18409448085244615011 3092352 35 18060137640181010375 335352 9 18410581678809645390 33684 2 18201719548970639915 4073 2 17968664934128350522 439807 62 18272652354849876560 5283156 175 17917712396553941400 58083652 198 18130233743343871353 59520647 119 18334577979757073403 59520757 100 16443640093809326554 59521099 67 18059855091199557296 59521120 56 14851899104647220049 67123 10 18410573990559462563 9663363 56 16008749117339812428 > 501.62 47.08 1.62 0.63 146.75 0.36 0 -1.21 5.55 -4.28 0.04 0.1 0 -0.08 > 1003.139 > 297.1 > 2 5 10 $$$$