5736306 -OEChem-04252411333D 50 52 0 0 0 0 0 0 0999 V2000 -4.2793 -0.6515 -2.3724 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2068 -2.1752 -0.3258 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8308 0.6849 0.7501 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3713 -1.9222 2.0187 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9969 -0.6572 0.2340 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9321 -1.9268 -0.2287 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3058 2.8331 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6992 4.0228 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1684 1.7672 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5314 1.6923 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3655 -1.9751 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3186 4.0716 -0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5442 2.9309 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3952 -1.8709 0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9746 -0.6032 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3429 0.5521 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7823 2.7569 0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5075 5.2567 -0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0449 -1.9041 0.8338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0176 -3.0508 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4032 -0.0116 -1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1030 0.0624 1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4239 -3.2335 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9683 1.2633 -1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6680 1.3375 1.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1006 1.9379 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0298 -4.4157 -0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3572 -4.0731 -0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4140 -2.6989 -0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0223 0.7907 0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6016 -2.5181 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7803 -2.5650 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8302 4.9897 -0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5288 2.9832 -0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9581 -0.6727 -0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0935 3.4446 1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0997 1.7522 0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3175 3.0001 -0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5732 -1.8976 -1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0302 5.5544 0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2370 5.0944 -1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8794 6.1021 -0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4546 -3.9682 0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7719 -0.3943 2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3047 1.7308 -2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7710 1.8628 2.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5403 2.9307 0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6115 -5.4080 -0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1708 -4.7437 -0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1965 -1.9802 -0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 23 1 0 0 0 0 2 29 1 0 0 0 0 3 16 2 0 0 0 0 4 19 2 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 5 35 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 6 39 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 15 22 2 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 44 1 0 0 0 0 23 27 2 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 29 2 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > 5736306 > 1 > 1 231 251 299 138 99 228 297 107 284 178 247 311 57 102 266 16 314 246 267 172 292 201 269 175 183 188 210 31 55 227 161 27 234 317 88 263 63 192 281 218 85 69 225 189 195 124 12 216 302 226 122 309 142 222 74 19 58 304 280 204 289 174 111 198 45 68 276 224 83 315 209 206 23 254 243 298 282 79 279 117 213 160 73 310 196 114 29 194 170 112 153 278 316 125 274 221 271 158 46 301 82 26 320 187 162 115 154 42 71 220 139 179 294 286 250 159 283 229 166 20 200 181 140 238 259 211 54 176 185 101 261 97 264 186 21 72 132 147 255 217 245 208 163 49 308 33 129 253 17 164 171 182 149 145 270 207 50 67 306 193 134 252 244 105 60 240 197 277 108 202 56 143 212 39 93 62 215 173 291 126 40 89 312 307 285 78 152 241 148 47 48 100 87 230 256 24 214 135 133 273 262 66 106 155 104 191 25 44 180 257 6 157 287 52 236 233 249 94 37 184 113 64 103 70 81 265 59 296 248 5 239 272 305 84 36 92 98 141 303 260 76 130 232 15 146 86 131 53 203 11 121 237 300 319 288 144 150 4 13 110 91 32 318 177 165 10 95 43 293 205 127 168 258 22 199 223 14 219 75 242 18 96 290 90 116 169 109 313 30 65 2 275 151 41 128 118 38 167 137 268 80 235 120 156 61 8 77 190 34 28 3 136 51 295 9 7 123 35 119 > 42 1 -0.19 10 -0.15 11 0.44 12 -0.15 13 -0.15 14 0.12 15 -0.14 16 0.54 17 0.14 18 0.14 19 0.62 2 -0.28 20 -0.11 21 0.19 22 -0.15 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.01 3 -0.57 30 0.15 33 0.15 34 0.15 35 0.37 39 0.37 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.54 50 0.15 6 -0.73 7 -0.14 8 -0.14 9 0.09 > 8 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 2 23 27 28 29 rings 6 15 21 22 24 25 26 rings 6 7 8 9 10 12 13 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 0057877200000001 > 77.7525 > 40.598 > 10556698 54 17321220617025668885 12166972 35 18129373818483045499 12293681 160 17752773424315678051 12422481 6 18043224964716968568 12788726 201 17756996605792199074 13009979 54 17774715360675772819 13590594 115 18050854320934811921 13690498 29 17192932791468800974 138480 1 18411143494095154298 14466204 15 18267579298520472248 14508225 48 18124594185164951070 14713325 29 17901953272518752019 14790565 3 18121785195091692400 15081414 286 18339086995031287450 15198563 99 17691412910511265388 15439362 3 18410291410948644449 15664445 248 18336256852502565978 15775530 1 17825978045120298643 16087824 20 17690285911193832985 16988056 13 18264479607642848356 20101258 96 17979361850261934456 21033648 144 17826219972222705069 21344244 246 18340477971508431407 23559900 14 18411699876901064562 23929065 36 17544174001617691218 244849 19 17969244341947947155 24771293 8 18200298937003526002 24771750 20 18191324842902846646 3298306 158 18267028443436951886 4017518 198 18058167410080781486 5081480 168 18340492153553174989 5171179 24 18195797479763242216 532947 4 18340212994070550254 5385378 56 18340781436849144521 7164475 11 17617940232087635478 7399639 24 17831318437826844987 79837 15 17833270101051556162 9981440 41 18050285065953420363 > 561.96 10.83 7.27 1.18 9.13 2.35 0.13 1.43 2.16 -13.87 1.1 1.5 -0.25 0.73 > 1220.849 > 307.7 > 2 5 10 $$$$