68793 -OEChem-03282419393D 38 39 0 0 0 0 0 0 0999 V2000 5.1054 1.6900 -0.5541 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3105 1.6012 0.4065 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9481 -0.2693 -1.1593 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0551 0.6448 1.2476 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0471 -0.1180 0.5195 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0322 -0.1526 -0.5055 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5380 0.8449 0.3086 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5509 0.7248 -0.5175 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2883 -1.5326 0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0928 -1.5949 -0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7770 -1.6583 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5537 -1.8822 -0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0771 -0.5311 -0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9937 -0.7141 0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 0.5201 -0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1081 0.4199 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8140 0.4951 0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8866 0.5660 -1.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7501 0.3157 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8121 0.6305 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7020 -2.0780 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0143 -1.8634 1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7780 -1.9831 -1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4401 -1.9837 0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 -2.6430 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3287 -1.4851 1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7120 -2.8546 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1229 -1.8687 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9154 -0.8478 -1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0919 -0.1450 -0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7934 -0.9087 1.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0492 -0.4720 0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4997 0.0438 1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9817 1.5681 1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1823 1.5935 -1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5330 0.0728 -1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4027 1.3296 1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3781 0.7463 -1.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 16 2 0 0 0 0 3 19 2 0 0 0 0 4 20 2 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 7 37 1 0 0 0 0 8 20 1 0 0 0 0 8 38 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > 68793 > 0.8 > 1 19 8 29 17 28 27 11 20 10 6 12 24 26 33 30 7 13 32 14 3 22 31 16 23 9 4 25 5 21 15 18 2 > 20 1 -0.57 10 0.3 13 0.06 14 0.06 15 0.57 16 0.57 17 0.36 18 0.36 19 0.57 2 -0.57 20 0.57 3 -0.57 37 0.37 38 0.37 4 -0.57 5 -0.66 6 -0.66 7 -0.43 8 -0.43 9 0.3 > 8.6 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 1 8 donor 5 5 9 11 13 15 rings 5 6 10 12 14 16 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 00010CB900000001 > 33.8381 > 42.143 > 10299344 5 18409732863119936483 10595046 47 18335422374357845348 11089746 13 11312053244761217878 11315181 36 18411138056940864153 11524674 6 17060617811358112991 117890 112 9439402436998476782 12166972 35 18260553333419792876 12236239 1 18409731763555593684 12516196 113 18186238441862100716 12596602 18 18342176682539208376 12616971 3 16845280666354803076 13167823 11 18408598154282681490 13288520 33 18334575759531981909 13533116 47 18335138687746907210 1420 363 17703794721151878990 14251718 22 17967812760507023028 14251752 14 18334853871043287325 14251758 9 15770058336762238456 14251764 18 18202005443621750443 14341114 176 17918273173143355840 14461889 52 18191019200572357952 15183329 4 18260824886773876491 15348495 7 15984529117810353130 15716309 27 18409731772752053291 17093844 174 18342168956557927873 17834072 33 18334012791902910080 17844677 252 18409170999772603364 200 152 18259703402304209265 20645477 70 18114458960400634018 21150785 3 17386012784440502694 220451 1 18334018272001650438 22950370 63 18410008840475341140 23035841 295 18410573980956931651 23081809 10 18131066051986312757 23402539 116 17240760671113179573 23522609 53 18194429794667651189 23536379 177 18408041797093510169 23559900 14 18339916143126913409 26918003 58 17846777403961845337 2838139 119 9007067846460297507 3004659 81 18334575729314450962 34797466 226 15864083056953932134 351380 3 18409161117047327099 465052 167 18201720644182201334 5104073 3 17775001340682495075 542803 24 18410573985178058773 559249 180 18411416194764850575 57483677 66 18407757032198107482 7495541 125 18201715176404035920 999808 66 17822584897383303171 > 368.19 18.25 1.62 0.96 0.94 0.47 -0.01 5.17 -0.34 -0.27 -0.02 0.01 -0.03 -0.8 > 755.642 > 213.4 > 2 5 10 $$$$