3216691 -OEChem-05112415583D 53 55 0 1 0 0 0 0 0999 V2000 0.6360 -2.3278 2.3536 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7296 -0.0586 -1.8270 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8076 2.1549 -0.3255 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2610 -2.1838 -2.0715 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2912 1.8822 1.2622 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4992 1.0629 0.0533 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5916 -0.6779 -0.4323 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5741 1.7688 -0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9089 3.0759 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8844 0.9962 -0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 2.6785 1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4388 1.3231 0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 0.1949 -0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6303 -0.4529 0.2953 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1650 -1.7596 0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8108 0.0005 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0679 -2.6188 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6540 -1.5406 -1.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8757 1.3934 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9153 -0.7600 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3288 -3.7585 1.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6154 -3.7272 2.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0453 2.0258 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0849 -0.1275 0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1500 1.2654 0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9308 -1.6475 -2.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7251 2.5292 -1.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9741 -1.7551 -2.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3821 1.0442 1.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2891 1.9492 -1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0260 3.6116 0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4456 3.7406 -0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5796 1.3676 -1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7666 -0.0820 -0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6236 3.4333 1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2895 2.5886 2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1244 0.5625 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5332 1.3416 0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4028 1.1614 1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4358 0.2247 1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5384 -2.4540 -0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8745 -1.8464 0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0068 -4.5596 0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6230 -4.4587 3.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0971 3.1112 0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9025 -0.7784 1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7471 1.6488 -2.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5464 3.2047 -1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2216 3.0541 -1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7404 0.4444 0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1333 0.4286 2.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2061 1.7009 1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9000 -1.8495 -3.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 22 1 0 0 0 0 2 13 2 0 0 0 0 3 19 1 0 0 0 0 3 27 1 0 0 0 0 4 18 2 0 0 0 0 5 25 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 39 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 15 17 2 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 18 26 1 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 26 28 3 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 53 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 3216691 > 1 > 1 195 161 254 189 217 302 212 146 261 167 288 197 200 138 188 281 69 269 61 317 286 101 199 104 295 62 74 242 305 258 155 319 232 290 90 191 216 72 81 233 256 318 226 176 192 144 297 172 160 303 86 309 265 154 246 24 162 22 53 164 50 180 147 178 133 249 279 112 276 310 316 267 202 159 149 268 111 96 252 221 285 308 66 170 257 114 36 139 151 140 137 250 185 168 158 145 193 272 294 264 275 13 320 171 70 314 292 91 48 298 307 263 82 223 273 33 278 280 206 119 284 240 46 201 255 182 205 282 175 31 283 163 65 306 58 218 42 10 293 236 35 187 93 179 251 190 241 78 99 47 203 21 301 253 15 148 235 75 150 84 98 16 52 88 63 291 129 184 51 56 14 238 227 43 113 271 174 194 270 299 37 287 173 230 44 71 304 225 234 109 259 45 274 134 77 312 229 94 107 243 219 2 40 106 244 209 57 207 277 142 157 224 239 80 177 116 214 132 25 228 19 30 68 248 266 183 38 11 18 131 143 186 204 83 28 165 32 247 105 166 237 141 95 136 126 79 211 153 124 115 181 92 120 85 169 128 103 34 29 7 122 260 196 60 108 220 117 3 311 76 110 262 315 5 215 210 55 152 125 198 102 222 289 300 245 100 54 231 41 97 23 39 135 89 313 59 49 67 64 156 20 130 213 4 87 127 296 73 26 123 121 8 17 6 27 9 118 12 208 > 33 1 -0.08 13 0.57 14 0.54 15 -0.14 16 0.12 17 -0.15 18 0.74 19 0.08 2 -0.57 20 -0.15 21 -0.15 22 -0.11 23 -0.15 24 -0.15 25 0.08 26 -0.1 27 0.28 28 -0.18 29 0.28 3 -0.36 39 0.37 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.36 53 0.18 6 -0.73 7 -0.48 8 0.3 > 10 > 9 1 2 acceptor 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 1 15 17 21 22 rings 5 8 9 10 11 12 rings 6 16 19 20 23 24 25 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0031153300000001 > 103.5211 > 45.684 > 10006869 2 18267021644578302601 11421498 54 18125986403051329927 12035759 4 18128234870027493677 12160290 23 17390516542950533934 12633257 1 17617106806726465313 12788726 201 17542806642411320534 12930653 34 18189066428781886507 12977781 61 15214396977539691739 13383668 40 16155092903842322939 133893 2 17827320403205357130 13583140 156 17970901159641196135 14178342 30 18115319989257458027 14251757 17 16414348056499899856 15420108 30 18201999911192410845 15842332 3 18199727220420752359 19319366 153 18411418410086929976 20511986 3 18341041965813950229 21756936 100 18192716859315853072 229495 10 18190445091761495437 23419403 2 16951676983317173967 23558518 356 17836924873180780880 23559900 14 17315086463107535713 25147074 1 18201140097310178263 25222932 49 18190765157837155403 266924 1 18270661160629719119 3380486 77 17252532201387526976 3411729 13 18340779143516307017 34934 24 18412830192187235461 392239 28 18045797937863578051 394222 165 18342746173817609530 4340502 62 18114474413328689147 469060 322 17968648440979024381 5104073 3 18120111506935365913 58807428 26 18334011722535512704 59755656 520 18114463482990296328 633830 44 18339363067170936572 79837 15 18116154561622602586 > 567.22 10.13 4.29 2.28 2.42 2.39 -1 -9.35 5 -3.79 1.55 1.6 1.57 -2.03 > 1191.914 > 319.7 > 2 5 10 $$$$