3140303 -OEChem-04172421293D 57 60 0 1 0 0 0 0 0999 V2000 5.8919 1.5864 -0.9041 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1909 -2.0697 2.1031 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0900 2.0205 -1.0985 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 3.3058 0.9132 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9136 -2.0006 -2.1776 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2721 -1.3941 -0.2350 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5583 0.1858 -0.4658 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2689 -0.4065 0.8636 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2632 -1.8841 0.0767 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0165 -0.8866 0.3494 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5889 -2.1046 -0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7073 0.8668 -1.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2090 -1.2119 1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9078 0.4514 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5325 1.5333 -0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1661 -1.9920 -0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5742 -0.4816 1.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2596 1.4033 -1.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7244 2.2834 0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7886 2.0339 -0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6008 2.7680 0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6457 2.9120 1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1444 -1.7610 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7004 2.8277 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9027 -1.6626 1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7734 -1.7367 -1.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2899 -1.5400 1.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1606 -1.6142 -1.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9189 -1.5159 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9190 -0.6688 0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1804 -0.0259 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9166 0.7787 1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2379 -0.4808 1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6286 -3.0127 0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2599 -2.2763 -1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3969 0.1342 -2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2723 1.6330 -1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3290 -0.7227 0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5807 -1.2449 2.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8109 0.4929 1.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0942 0.8352 -2.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7140 2.3983 0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6331 -1.9170 1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7897 3.4933 1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4658 2.2288 0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1841 3.6904 -0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -1.6848 2.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2553 -1.8061 -2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8447 -1.4929 2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6463 -1.5942 -2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1739 -1.3612 1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2772 0.1317 1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8408 -0.8019 -0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9214 0.6213 -0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2156 0.1432 2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2880 1.5870 1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8202 1.2260 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 13 2 0 0 0 0 3 20 1 0 0 0 0 3 24 1 0 0 0 0 4 21 1 0 0 0 0 4 24 1 0 0 0 0 5 16 2 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 9 16 1 0 0 0 0 9 23 1 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 11 16 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 19 22 2 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > 3140303 > 1 > 1 28 101 219 6 178 172 221 100 118 126 195 132 156 304 150 295 17 212 170 310 204 70 282 313 297 26 80 112 278 232 186 141 240 315 223 113 231 109 50 192 168 208 30 250 106 181 110 59 324 254 173 314 155 259 122 91 103 9 37 287 275 281 197 306 56 292 312 222 34 184 180 27 12 138 243 323 65 326 183 108 209 116 107 322 229 86 166 135 213 245 185 274 263 52 190 20 216 196 158 215 115 267 224 97 308 120 2 137 99 142 296 269 175 225 307 237 55 114 211 327 21 124 157 253 188 43 152 273 289 128 129 227 96 153 303 302 79 277 298 5 191 22 145 33 207 154 217 271 290 169 90 319 51 60 58 210 72 68 3 144 300 330 119 46 117 325 19 89 133 148 47 7 194 311 75 244 167 214 105 238 161 276 176 262 316 29 23 246 256 328 228 125 241 293 130 318 260 15 54 286 63 123 73 98 265 49 206 102 280 285 25 279 127 44 299 57 62 24 8 257 239 85 329 131 320 317 201 66 134 48 147 82 301 18 199 272 266 41 218 136 53 77 88 149 76 64 202 38 84 309 234 174 40 200 69 163 171 187 226 139 140 159 39 104 13 251 83 78 94 87 305 249 203 95 268 42 146 61 198 71 164 16 288 111 283 36 230 189 14 121 247 160 10 205 258 321 182 32 284 45 193 31 177 270 165 35 236 291 264 255 235 162 220 4 252 74 242 151 248 143 294 81 179 67 93 233 92 11 261 > 38 1 -0.38 10 0.36 11 0.06 12 0.44 13 0.57 14 0.5 15 -0.14 16 0.57 17 0.3 18 -0.15 19 -0.15 2 -0.57 20 0.08 21 0.08 22 -0.15 23 0.12 24 0.56 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.36 30 0.28 4 -0.36 41 0.15 42 0.15 43 0.37 44 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 6 -0.36 7 -0.66 8 -0.42 9 -0.55 > 10.2 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 32 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 5 3 4 20 21 24 rings 5 7 8 10 13 14 rings 6 15 18 19 20 21 22 rings 6 23 25 26 27 28 29 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 002FEACF00000001 > 84.985 > 61.055 > 10006869 2 18340203089971034740 104564 63 18411144644945773932 10688039 33 18040150721409667213 10906281 52 18337969964163404167 10939801 23 18338802333131151944 11456790 92 18260274045282439291 12422481 6 18341900641276369267 12788726 201 18411426128591722060 13140716 1 18122339348851656998 13402501 40 18409731772715149613 14028597 1 17894625912271994451 14394314 77 18339643467989897161 14464042 87 18408604768437177115 14840074 17 18270686483920043158 15131766 46 15696285604260642616 15183329 4 18341335565646543001 15238133 3 18335712688123907631 16728300 4 17752181929994004210 20642791 35 18054231205392794804 21298829 104 18059868246772983393 24893992 56 18113623413785081555 350125 39 18410013264397378621 3680242 22 18260835869390257363 392239 28 18127384935150413824 4112364 45 17489030478617376515 4144715 1 18336848428851098651 6081469 158 16845305920630257982 653340 110 18057052311241851953 > 618.1 14.83 3.61 1.58 12.24 2.04 0.01 -1.67 -6.04 0.6 -0.15 -0.79 -0.46 -1.45 > 1318.242 > 349.5 > 2 5 10 $$$$