559673 -OEChem-04192410363D 43 43 0 1 0 0 0 0 0999 V2000 -0.5928 -1.9999 0.0600 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3618 -1.4635 -0.4810 P 0 0 2 0 0 0 0 0 0 0 0 0 2.0154 -0.4362 0.5866 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3886 -0.8983 -1.8766 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7841 0.4897 0.1625 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3541 -0.0044 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 0.8455 -0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7358 0.9517 1.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8169 1.6419 -0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9454 1.6965 1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0129 -0.7438 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5581 -0.4834 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4012 -2.9200 -0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1773 0.2650 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7128 1.0071 -1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2733 -0.2729 1.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4578 2.3250 -1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0340 -0.8630 0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6619 0.2437 -1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6969 1.5178 -0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9151 1.6489 1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9568 0.4281 2.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6922 1.1402 -0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7648 2.6432 -0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9829 2.7261 1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8723 1.2012 1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0124 -1.1037 1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4372 -1.5359 -0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -0.1847 -1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1148 0.2837 0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9871 -3.7267 -0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4124 -2.7143 -0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4616 -3.2682 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6895 -0.4190 -0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7330 1.2084 0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0958 0.2880 -1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6868 1.2570 -1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3101 -0.2000 2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6560 0.3032 2.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9993 -1.3303 2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2001 2.8021 -2.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1866 3.0246 -0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5441 2.1929 -1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 13 1 0 0 0 0 3 6 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 M END > 559673 > 0.8 > 1 246 15 44 59 225 75 85 154 116 303 199 132 48 78 12 158 291 231 283 10 69 249 295 3 114 5 189 286 150 50 146 141 72 53 131 175 118 112 270 262 102 57 152 166 287 259 161 119 304 218 100 300 210 97 165 45 293 277 260 294 140 206 86 236 250 169 142 174 109 122 80 84 101 220 90 62 129 145 115 244 123 125 46 87 52 245 288 181 74 234 200 64 138 255 155 271 105 95 205 130 292 136 173 279 49 219 38 82 182 63 79 164 216 21 149 273 68 61 301 19 306 16 298 226 194 153 37 190 243 17 228 221 25 229 280 232 276 47 124 272 2 93 106 148 186 256 217 18 11 242 203 108 127 163 209 4 177 39 6 32 248 263 28 151 24 198 104 297 188 128 30 254 134 35 238 159 233 27 191 258 88 212 289 160 98 147 103 8 196 211 81 99 257 23 9 192 227 180 261 193 137 14 235 77 184 284 185 305 253 139 183 269 240 214 195 290 241 111 34 156 36 302 26 29 54 296 207 110 40 133 43 55 176 31 202 65 264 247 89 83 67 224 265 223 120 201 66 230 76 167 113 107 215 60 162 307 94 172 71 170 126 56 143 51 267 208 278 197 121 282 187 268 41 274 92 168 33 70 13 281 144 239 213 285 266 91 179 252 308 96 117 73 157 237 171 135 20 275 178 299 204 222 22 251 7 58 42 > 10 1 -0.48 11 0.27 12 0.23 14 0.27 15 0.27 2 1.22 3 -0.55 4 -0.7 5 -0.81 6 0.28 > 9 > 2 1 5 cation 5 6 7 8 9 10 rings > 17 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00088A3900000001 > 19.7398 > 10.148 > 10498660 4 18131063874654119496 12363563 72 8430323471390092482 12403259 415 18262808363169807575 12523318 42 16443069430721732169 12596602 18 16298383599631087065 12616971 3 17346318133733773447 12769317 202 18201146711443646208 12892183 10 17312816069953288267 13103583 49 15791720880614353104 13675066 3 18041283171300151127 13955234 65 18342182111795491714 14123255 352 18335693949213217381 1420 369 12035721016254031688 14251764 38 18195237815533765901 14341114 328 16950561125354748384 15188451 53 15285639958358062179 17834072 32 18199468947078530960 17870717 6 11455895767466028313 18186145 218 18272095942053002871 18222031 100 12035441740543325746 20432913 95 13334730236928479505 20645477 56 18410578405147903291 20645477 70 17917156004752441502 21315764 119 13254536235618378657 2215653 11 10087641468984732457 22849339 104 13398331475086528997 231179 274 18272369793546743190 23402655 69 16845294972953747266 23557571 272 17967824812195824677 23559900 14 17460322040663738743 268830 7 17987524719408250723 2838139 119 17704068508422272008 341906 21 17676209039679030309 4259306 186 9079126552366779929 5104073 3 18042690512003028921 633830 44 17489036937958448215 7808743 9 18191872434232584492 81539 233 18342736317284662374 90127 26 18189337883884406747 > 340.83 13.22 2.5 1.53 6.42 0.78 0.2 -8.55 3.43 -1.27 -0.73 0.69 -0.36 2.03 > 622.434 > 220.5 > 2 5 10 $$$$