8914 -OEChem-04252412573D 30 29 0 0 0 0 0 0 0999 V2000 5.6108 0.3185 -0.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6074 -0.4195 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6736 0.4172 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8865 0.4230 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9176 -0.4744 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2027 -0.3605 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1996 0.3621 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4423 0.5320 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4532 -0.5042 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7159 -0.2941 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6099 -1.0630 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6174 -1.0847 -0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6998 1.0661 0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6716 1.0697 -0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8768 1.0851 0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 1.0771 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9286 -1.1140 0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8820 -1.1359 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2504 -0.9884 0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2023 -1.0406 -0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2026 1.0008 -0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2313 1.0462 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4863 1.1698 0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3792 1.1940 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4977 -1.1376 0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4786 -1.1519 -0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5908 0.3623 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7148 -0.9153 -1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8237 -0.9499 0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5901 0.8781 0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 10 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 M END > 8914 > 0.6 > 1 177 261 303 17 211 287 265 19 283 260 298 320 123 49 206 108 222 9 311 16 267 97 2 158 28 146 34 130 306 24 304 172 316 215 3 286 92 324 173 121 323 59 278 115 15 75 83 243 164 105 150 183 268 8 159 300 162 29 282 154 203 68 295 20 309 4 62 66 64 285 52 133 18 214 302 54 280 317 179 27 224 48 313 37 35 271 180 5 93 318 135 310 43 321 125 240 289 220 114 191 65 13 207 301 12 147 31 231 262 277 307 30 21 25 258 80 176 299 117 40 91 26 292 163 74 90 314 160 134 288 269 202 45 53 218 187 70 98 294 276 208 23 11 139 116 291 228 315 166 322 169 182 57 39 229 305 102 60 51 94 252 279 244 55 319 185 82 46 137 189 266 235 10 308 33 312 197 155 89 6 232 170 186 50 181 250 236 129 249 7 61 143 14 88 201 204 290 192 71 254 119 284 36 165 297 69 95 142 79 118 175 96 167 110 151 63 72 242 256 47 213 246 193 78 296 131 67 251 122 257 238 239 107 248 149 225 100 171 195 200 113 109 148 153 198 253 226 188 124 44 255 270 127 56 77 264 293 274 194 111 216 112 128 140 241 141 106 84 104 247 38 156 275 221 272 58 103 144 199 209 168 210 101 99 32 196 145 138 230 87 161 73 136 233 132 86 178 245 212 81 234 76 205 259 22 223 152 42 263 120 227 174 190 126 157 219 184 41 281 85 273 237 217 > 3 1 -0.68 30 0.4 9 0.28 > 7 > 3 1 1 acceptor 1 1 donor 1 10 hydrophobe > 10 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000022D200000001 > -2.0009 > 15.223 > 11062470 55 18410575080368118123 114248 4 18411136935115421977 12815109 37 18113899359798705037 14123238 8 18410856555360646565 14251718 22 18412262852508192823 15501527 16 18335702681610022573 17834072 33 18201437020962174285 17834076 25 18410011039498291362 187816 3 16343986909671346123 20645477 70 18270401577523504102 20719005 15 18411982455272783417 20767249 13 18342457036650780131 20767249 213 17530968003156720380 22485316 2 18408321085968868306 23402539 116 18413101758663799621 366044 4 18333732420469505419 42788 4 18410856559761180324 8209 1 18410573985172563189 > 199.93 13.27 0.78 0.61 0.02 0.01 0 0.12 -0.53 0.04 0 0.06 0 -0.02 > 348.666 > 132.5 > 2 5 10 $$$$