10204 -OEChem-05032420413D 49 52 0 1 0 0 0 0 0999 V2000 4.1540 -0.6596 1.8637 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5002 0.1948 1.1013 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0785 0.6435 0.2330 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8183 -0.6423 -0.1883 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6768 0.7469 -0.3798 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1707 -0.4780 0.0865 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6510 -0.4421 -0.4578 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0137 -1.8383 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5633 -1.8217 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1952 -0.3972 0.4640 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0881 1.7503 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 2.0529 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4568 1.1074 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2626 0.9386 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4207 2.1370 -0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0261 -0.7861 -1.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4700 -1.5408 0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7144 -0.7082 -1.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9752 -1.3788 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4891 1.1294 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4003 -0.0075 0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9331 0.6346 1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7618 0.7432 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2418 -0.3919 1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9817 -1.8284 1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4954 -2.7810 0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5617 -2.0550 -1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0286 -2.6412 0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9897 -1.0169 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9199 2.6298 0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0393 2.0790 -1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5621 2.9146 -0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0670 2.1292 1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1193 1.2620 -0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9247 1.5748 1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3594 2.2051 -1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8860 3.0706 -0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5820 -1.7054 -1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0862 -0.8386 -2.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5999 0.0420 -2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2277 -1.5189 1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1930 -2.5388 -0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4420 -1.7411 -2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7240 -0.5453 -2.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0443 -0.0523 -2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4774 -2.1236 0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3047 -1.5264 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8830 2.1223 0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 0.0438 2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 49 1 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 22 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 20 2 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 19 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 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 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 M END > 10204 > 0.6 > 1 > 11 1 -0.68 10 0.28 14 -0.28 15 0.14 19 0.06 2 -0.57 20 -0.14 21 0.49 48 0.15 49 0.4 7 0.14 > 1.8 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 5 3 4 10 11 13 rings 6 3 4 5 6 8 9 rings 6 5 6 7 12 14 15 rings 6 7 14 17 19 20 21 rings > 21 > 6 > 0 > 0 > 0 > 0 > 1 > 5 > 000027DC00000001 > 67.6436 > 35.617 > 10618630 7 18335139803831937549 10967382 1 18410012143325985524 11132069 177 18413109446423124559 12011746 2 18410296887521842941 12236239 1 17917712409628864247 12251169 10 18412549816743173673 12403814 3 18413100663373350893 12553582 1 18409165502208631213 12633257 1 18334297578268095683 13140716 1 18337952423263409009 13214271 11 18412260653590419559 13221675 6 18412825763579990391 13224815 77 18409726270371316124 13296908 3 18201441359053262198 13583140 156 16879043374240388972 13675066 3 17988924474391988514 14178342 30 18122619458091895912 14223421 5 18263925440691383431 14341114 176 18333733498843452058 14341114 328 18409169925988009810 14787075 74 18337392754770685161 14790565 3 17976269245933864316 15196674 1 18410293626876819465 15375462 189 18412819183653319056 15536298 74 18272376364387698814 15788980 27 16370719335866771567 16945 1 18265613191103414108 17349148 13 17676485047046373930 1813 80 17312831472011850213 18186145 218 18334009497710486654 19050596 39 18408321094442673955 19141452 34 18131354128755129287 19784866 170 18411706482344487687 200 152 18270387395788899479 20028762 73 18127415777100660943 20261772 1 18343300374827657174 20510252 161 18272373014493101881 21033648 29 16988554667974102899 21267235 1 18409459071787029339 21421861 104 18114740408990343450 21637258 2 15719680965436912401 22182313 1 18198904699628118804 22854114 59 18410859858454247899 23184049 59 18202570566221929749 23402539 116 18340759433536585822 23557571 272 18271534104406102636 23559900 14 18268711598039069646 2748010 2 18412256220946968764 2838139 119 15122395278183167857 296302 2 14692566636924316634 3286 77 17603583011009214532 34934 24 18410851045439819301 350125 39 18410577245754386760 5104073 3 18410294756801365867 5374978 207 18333732411757777264 633830 44 18342458175038868030 7097593 13 17464524309137134411 9709674 26 18410860957765883262 > 420.43 9.1 2.06 1.19 2.33 0.36 0.3 -0.04 -2.99 -0.08 0.08 -0.33 -0.31 -0.06 > 902.791 > 230.5 > 2 5 10 $$$$