68981585 -OEChem-04162418523D 46 48 0 0 0 0 0 0 0999 V2000 4.2318 2.0732 0.5982 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7944 -1.2178 0.1619 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4407 1.3147 -0.9207 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2382 0.1095 -0.0972 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4897 -0.5421 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6150 -1.5545 -1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5779 0.6693 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2364 -1.3079 -0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1651 0.8795 0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0071 -1.5185 1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3290 -1.1260 0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1810 -0.7930 0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4301 0.3482 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0023 0.4921 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6641 1.0954 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 0.1990 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7541 0.9153 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4628 -1.3547 0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1070 1.1933 -0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5558 -0.6527 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3781 0.6188 -0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1920 -2.0018 -0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1398 2.1607 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4205 -0.3216 -0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7412 -0.9192 0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9527 -2.5860 -0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6037 -1.3304 -2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8127 1.3046 0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6056 1.2799 -1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4276 -1.5341 -1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0914 -1.8864 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9827 -1.2810 2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1390 -2.6033 1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4704 -1.6897 -0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0850 -1.4702 1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5941 2.1530 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8757 -0.8607 0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8194 1.9763 -0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6099 -2.3396 1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9826 2.1882 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2068 -1.3927 -1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5185 -2.8549 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2018 -2.3781 -0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9620 2.6391 -0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4752 2.9394 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5565 1.5767 0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 21 1 0 0 0 0 3 23 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 36 1 0 0 0 0 16 17 2 3 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 M END > 68981585 > 0.8 > 3 5 11 7 10 8 1 2 9 6 4 > 26 1 -0.57 10 0.14 11 0.14 12 -0.14 13 -0.14 14 0.03 15 -0.18 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.28 23 0.28 3 -0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.66 40 0.15 7 0.3 8 0.3 9 0.62 > 6.4 > 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 5 4 5 6 7 8 rings 6 10 11 12 13 14 15 rings 6 12 14 18 19 20 21 rings > 23 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 041C935100000003 > 78.7119 > 30.475 > 10411042 1 17827648273073336603 10638233 991 15502383339487656566 10670039 82 17822005393681417156 10835480 77 18411417354401304576 11315181 36 18202849854759963872 11524674 6 16559032718268560495 11578080 2 16734650980691738183 12091667 2 18259988180300544745 12166972 35 18341053007615998112 12236239 1 16805322197851174816 12516196 113 18131632292644227640 12596602 18 10737281337928386381 12616971 3 14620792738377224041 12670543 26 18409730638542947114 13288520 33 18412262861593863183 13533116 47 17988646333053769936 13668630 136 17632302268049553758 13685833 64 18202567285188798722 13782708 43 18059572554906351007 13885169 127 18342176635263309000 13914758 101 16702026313999399785 14251764 18 18113614595573365122 14933364 13 18409168813760570804 15048467 5 11530475636229083230 15183329 4 18335703798084702794 15778101 99 18410856521956145105 17834072 8 18335702728500676200 17844677 252 18342463663754286656 18681886 176 18336540607521081568 18927931 339 18113622322299074147 200 152 17632579340404918624 21150785 3 16877946065873118846 21236236 1 18408039624541496457 21267235 1 18260833743718925947 21279426 13 18410570673748029441 21623969 137 17704078387047545614 21709351 56 18259978297670766637 220451 1 17313100834806434569 22061861 79 18202002118884410540 221357 26 18411419518900810784 2215653 11 18413389817983558934 22224240 67 11314316048297407569 2297311 6 18261114075474881869 23081809 10 17022893532468890384 23402539 116 18409443700579125021 23522609 53 18055387770970791216 23559900 14 18410851083963176096 29717793 49 18408327683803376828 3004659 81 18259985977414994352 335352 9 18334293154794724109 3545911 37 18259704484277232721 4073 2 17968101979774232962 4340502 62 11312062037324469332 465052 167 17846783997242969350 5104073 3 18186513281567754257 531348 171 18201998816160327855 542803 24 15502375630132252600 59682541 35 9943226144220195662 59755656 215 18260547814486953170 59755656 520 17530681017579227011 6138700 20 18408605838211295642 636775 8 17531539788222568635 > 450.74 20.05 1.99 0.89 16.89 0.04 -0.02 -2.18 -5.6 -1.77 -0.09 -0.16 -0.23 0.97 > 957.911 > 252.7 > 2 5 10 $$$$