5284597 -OEChem-05092411423D 49 52 0 1 0 0 0 0 0999 V2000 -4.9375 0.9320 -0.3005 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8810 0.1275 0.8006 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4993 0.5126 -0.2524 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7233 -0.7309 0.2344 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3075 -0.8141 -0.3454 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4905 0.4537 0.0786 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8954 0.2495 0.3929 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7337 1.7580 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6888 -1.8804 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2729 1.7583 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0854 -1.2802 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9329 0.4332 -0.5139 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4310 -2.0737 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6504 0.5839 -1.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8276 -2.1396 -0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6290 -0.8891 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0275 0.6346 1.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7463 1.6368 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2333 1.5002 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8963 -0.9876 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7537 0.2153 0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6052 -0.6739 1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 -0.8566 -1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5835 0.4264 1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7134 1.8026 1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2361 2.6717 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5025 -2.7324 0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6067 -2.2412 -1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2366 1.9374 -1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2263 2.6150 0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7453 -1.5120 -0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5414 -1.7369 1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8597 0.5181 -1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1226 -2.9723 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5005 -2.0863 1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6920 0.5943 -2.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2213 -0.2585 -2.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1775 1.5000 -2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7427 -2.2714 -1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3388 -3.0310 -0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9548 1.7203 1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0164 0.3557 2.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2768 0.1556 2.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5960 1.7448 1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3896 2.5624 -0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7884 0.6248 0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7675 2.3397 0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4420 1.5025 -1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3603 -1.9437 0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 46 1 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 23 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 2 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 18 19 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 M END > 5284597 > 0.6 > 1 > 11 1 -0.68 12 0.14 15 0.14 16 -0.28 19 0.06 2 -0.57 20 -0.14 21 0.49 46 0.4 49 0.15 7 0.28 > 1.8 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 5 3 4 7 9 11 rings 6 12 16 18 19 20 21 rings 6 3 4 5 6 8 10 rings 6 5 6 12 13 15 16 rings > 21 > 6 > 0 > 0 > 0 > 0 > 1 > 8 > 0050A2F500000001 > 66.0861 > 35.616 > 10062212 137 18339356469600367063 10366900 7 17846208956044129569 10616163 171 18340491157005159015 10967382 1 18410857637892982230 11132069 177 18408889529185292303 11578080 2 16735220497328434238 12236239 1 17632293441727904981 12403259 415 18334851728055248876 12403814 3 17822009818019672629 12507557 5 18334571352236445440 12633257 1 18409448098493539968 128620 24 17894351081298440468 13140716 1 18338520870822532920 13214271 11 18342738529166166823 13224815 77 18412265038435543470 13583140 156 14764342751716986238 13675066 3 17894354375517198979 14223421 5 18338801091626569118 14341114 176 18408889508179973794 14341114 328 18343027713334951412 14787075 74 18335983185127292442 14790565 3 18193849360403313660 15163728 17 14978294405143443489 15196674 1 18410012164880053694 15209294 21 17988655059984242793 15375358 24 18335422348482254127 15536298 74 18271813388997062502 15788980 27 17603584136105938680 16945 1 18338799987899205711 17349148 13 18260828211378905932 1813 80 17385452015586474615 18186145 218 18411422799960263518 19050596 39 18411420626580204384 200 152 18201430394312894399 21033648 29 18041824178018049404 21267235 1 18410020965210313222 21421861 104 18042402418139083682 21623110 236 18337960111497884033 21637258 2 15575293094166544179 22182313 1 18116714019287044469 22854114 59 18410014333838518666 23402539 116 18411692214399755638 23557571 272 18130795615086355662 23559900 14 18340768144358256182 26918003 58 18334011691980007680 296302 2 18202284697135134903 335352 9 18410292484468260182 34797466 226 15626224662323125848 34934 24 18410851028223299655 350125 39 18267870660827954267 351380 180 18408319995368753210 3545911 37 18410856551287309870 3680242 22 18335985259923395210 4214541 1 18408885152497462637 474 4 18412829092369581274 474229 33 18411417336756750414 5104073 3 18338517546902851376 58051976 378 18342176644084943108 59755656 215 18339929212701683334 633830 44 18059863878364001412 7364860 26 18270403772262159894 9709674 26 18410863148231015190 > 420.43 10.13 2.09 1.03 5.1 0.45 -0.02 -1.39 -2.18 0.18 0.1 -0.91 -0.2 -0.02 > 901.441 > 230.9 > 2 5 10 $$$$