4484393 -OEChem-03252300483D 38 41 0 1 0 0 0 0 0999 V2000 -1.0507 -0.0081 1.8675 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0210 -1.6715 -1.0573 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2551 -0.4797 -1.9791 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6379 1.7009 -0.8546 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6409 1.3300 -0.4167 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7561 -2.0586 0.6035 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0992 -1.0692 1.5831 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8011 -1.1730 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2446 -2.6579 -0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1808 -0.4680 1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9325 -0.0440 0.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6580 -0.7918 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6214 -1.3599 -1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9015 0.4468 1.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8736 0.9331 0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8091 -0.1803 -0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5735 -0.3788 -1.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6994 0.7598 -0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0627 1.0417 1.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5130 0.7322 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7171 2.8342 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4758 2.5622 -1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2684 -2.8539 1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1292 -1.5858 2.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9290 -3.3402 0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2703 -3.2504 -1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5412 -2.2461 -1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5554 0.7080 2.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9151 1.7829 1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2261 -0.5066 -2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6066 1.7512 1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0861 0.0004 -2.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5134 3.4791 -0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7925 3.4211 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0034 2.5467 1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0711 3.3285 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8175 2.4341 -1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4574 2.8897 -1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 16 1 0 0 0 0 3 32 1 0 0 0 0 4 18 1 0 0 0 0 4 21 1 0 0 0 0 5 20 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 23 1 0 0 0 0 7 10 1 0 0 0 0 7 24 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 27 1 0 0 0 0 14 19 2 0 0 0 0 14 28 1 0 0 0 0 15 18 2 0 0 0 0 15 29 1 0 0 0 0 16 20 2 0 0 0 0 17 18 1 0 0 0 0 17 30 1 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 4484393 > 0.6 > 5 10 2 8 4 6 1 7 3 9 > 28 1 -0.36 10 -0.14 11 0.08 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 0.08 21 0.28 22 0.28 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.45 4 -0.36 5 -0.36 6 0.14 7 0.42 8 -0.14 9 0.28 > 2.6 > 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 5 1 6 7 8 11 rings 6 10 12 14 16 19 20 rings 6 2 6 7 9 10 12 rings 6 8 11 13 15 17 18 rings > 22 > 0 > 2 > 0 > 0 > 0 > 1 > 3 > 00446D2900000005 > 90.0999 > 46.068 > 10042902 136 10591764307156243156 10498660 4 18342449331727773737 10871710 139 15030571148594059193 10948715 1 18334011692022303107 1100329 8 11469309662705300123 11640471 11 17895458315193252794 11796584 16 12895067371663810773 11961588 58 18190450748074889212 12251169 10 13262399951301374395 12363563 72 10375865286225484799 12553582 1 15267352833055918054 12633257 1 13623535674788899469 12670546 177 17704068538101654789 12730499 353 18342182120696065043 12788726 201 17681263683405535731 12824470 246 11455902342543967668 12892183 10 14129329659560585269 13103583 49 10809614875193822885 13544653 18 11312060954443688038 13965767 371 17313660443317361277 14251764 38 17902510729288856628 14739800 52 17974831072557107216 14848178 5 11239991235713661877 15163728 17 18408611361291208316 15209294 21 16371840932759721988 15210252 30 18338519642547295792 15342168 16 18187360987779195925 15422964 175 10881669183433861722 16945 1 18197203961314690891 1813 80 10879713242447857235 18186145 218 17632010944106139395 19862831 5 17203325606884859083 200 152 15123518042257416234 20361792 2 12535342424331182499 20626108 58 12031777072429850297 20645477 70 14907887327749867209 20775530 9 12462754805322248244 21713013 43 16629671993930199223 21731228 192 15647051573005961323 21731516 1 11743839183403556283 21756936 100 16082804597420897214 21864079 5 18259988179868398237 22182313 1 17416110918175029450 22393880 68 17632288003966999092 22907989 373 17911247426801009478 23114952 82 18059013856775004071 23227448 37 18335988665948641517 23419403 2 10499280978556600642 23503958 8 10519447189866582388 23557571 272 18267585904243346615 23559900 14 17917427571635290814 238 59 17346878979063165684 25 1 18059866046963952050 2748010 2 16481902171154223546 2838139 119 18192152818610174020 3009799 131 18129948850227261606 3323516 105 17131260380864288339 3472631 163 18260824895690949989 4028521 119 18273213101526947809 46194498 28 16843298328700049333 463206 1 11600001059537048773 474 4 18187923946095626829 484985 159 10302722426808488013 5262128 65 16415490358369926130 57724786 102 17894916213549175972 633830 44 18187077330326096074 7097593 13 12396595038978782803 76465 3 10015575117239670113 7808743 9 18335137626368161245 7970288 3 11024104365141065037 960060 61 14907882874259340297 9981440 41 18337103570544326882 > 423.4 8.8 2.54 1.67 0.51 0.63 -0.21 8.43 3.31 0.92 0.53 -0.72 -0.07 -0.33 > 947.873 > 223.9 > 2 5 10 $$$$