11622 -OEChem-09042105573D 40 39 0 0 0 0 0 0 0999 V2000 5.9568 -1.3855 -0.0662 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7084 -0.3362 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 0.5653 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0294 0.4368 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8152 -0.2613 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2646 -0.4666 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0872 0.5924 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5855 0.3062 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3754 -0.2377 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8224 -0.5848 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6290 0.6350 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1012 0.2392 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9247 -0.1565 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1940 0.6537 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6585 -1.0429 -0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6999 -0.9346 0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4647 1.1576 -0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5136 1.2706 0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0479 1.0240 -0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0753 1.1527 0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7921 -0.8744 0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8552 -0.9553 -0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2207 -1.1856 -0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2438 -1.0505 0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0722 1.2548 0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0877 1.2380 -0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6253 0.8568 -1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6036 1.0558 0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -0.8569 1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3696 -0.9296 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8455 -1.3017 -0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7733 -1.1636 0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5877 1.2731 -0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6736 1.2796 0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1205 0.9411 0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1942 0.8110 -0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9739 -0.4158 0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2572 1.2969 0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2029 1.2581 -0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0590 -0.0154 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 M END > 11622 > 1 > 1 285 250 6 206 15 94 13 62 131 304 59 308 10 97 57 132 2 82 3 126 109 183 25 306 167 202 112 243 23 230 26 76 129 162 235 124 111 296 32 204 203 106 19 251 241 18 28 309 45 105 90 299 95 46 121 91 273 160 275 88 288 298 247 276 262 41 29 27 159 291 39 158 136 161 133 180 255 63 157 14 165 143 278 257 213 43 35 286 219 54 289 237 40 128 64 293 93 228 100 69 315 118 4 86 240 120 96 266 254 68 84 226 42 117 187 78 249 207 313 66 122 87 70 264 75 17 147 312 184 21 198 60 89 50 36 282 311 252 272 79 223 12 244 92 283 61 267 145 274 258 67 196 287 222 37 127 38 149 190 292 34 168 269 71 239 277 134 141 7 169 209 80 220 8 192 295 174 193 11 281 55 294 9 56 146 265 210 259 186 20 81 48 284 72 195 153 271 166 65 194 16 22 173 217 123 181 188 189 101 103 170 177 99 156 215 24 44 214 119 234 242 253 224 268 107 47 302 300 135 49 176 137 150 172 229 53 98 139 260 261 73 30 142 77 171 290 227 85 144 58 305 297 164 245 301 31 5 221 74 155 211 113 52 256 280 116 199 148 154 182 197 238 33 83 138 200 152 307 108 178 270 212 115 246 114 191 130 163 125 232 248 263 225 104 314 303 201 218 179 231 175 205 51 110 102 216 310 279 236 233 208 151 185 140 > 4 1 -0.57 11 0.06 13 0.45 14 0.06 > 10 > 2 1 1 acceptor 1 12 hydrophobe > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00002D6600000001 > -0.4965 > 10.148 > 11315181 36 18273218616998075377 12091667 2 18040434396174361449 13533116 47 18339073800923714786 14123256 10 16225764116564763769 1420 363 18187367627165411778 14251764 18 18060140929429340945 14251764 46 18410292518769949833 15716309 27 18202844353122875503 17834076 25 18410292514474989025 18006028 8 17918274255617721081 20281389 69 18413669110547651833 20621476 8 18040996216113586165 22224240 67 14417852561523887632 23035841 295 18335419071633255971 23402539 116 17846774118180131701 23521765 1 18341895199278537289 28498 318 18342457015376377975 33532 11 18410572864176270442 33684 2 18410573985151451146 42788 4 18410292514665016521 59755656 520 18259979405878291151 8209 1 18410575093548503588 > 282.24 24.22 0.9 0.61 9.97 0.1 0 0.6 -0.45 -0.66 -0.01 0.03 -0.01 0.04 > 506.512 > 182.5 > 2 5 10 $$$$