11106189 -OEChem-03282411393D 21 20 0 0 0 0 0 0 0999 V2000 0.8804 -0.4219 -0.4460 P 0 0 0 0 0 0 0 0 0 0 0 0 1.2636 -1.3422 0.8439 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8411 0.8759 -0.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2381 -1.1312 -1.7300 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0229 -1.8423 -0.2797 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8831 1.6129 0.0401 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9696 2.6865 0.1913 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7564 0.1609 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8790 -0.5957 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2272 0.0601 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2730 -0.7914 2.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2422 0.7285 -0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1861 1.1414 0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9010 -0.1023 -0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7064 -0.3533 1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0477 -0.0264 2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4903 -1.5924 2.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2976 -0.3633 2.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4802 0.5975 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6063 -0.1301 0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7327 1.6336 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 5 9 1 0 0 0 0 6 7 3 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 M CHG 2 5 -1 6 1 M END > 11106189 > 0.6 > 1 10 16 2 7 9 8 6 17 5 18 4 13 15 3 14 11 12 > 12 1 1.39 10 0.14 11 0.28 12 0.28 2 -0.55 3 -0.55 4 -0.7 5 -0.85 6 1.36 7 -0.49 8 -0.02 9 -0.29 > 3 > 1 1 4 acceptor > 12 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 00A9778D00000001 > 15.2193 > 5.074 > 108231 29 17899989518596299906 12524768 44 18343871008867863911 12897270 3 18272661168095984844 16945 1 18410863182764313716 21040471 1 17475235695838419333 21922407 69 18187355485393041106 23552333 60 17821720607311009051 4369600 1 18264485255387367323 5084963 1 17700977635054419135 528886 8 18130511928137761727 68250623 7 18265056843068750934 > 217.36 4.03 1.94 1.31 0.29 1.04 -0.43 0.18 0.28 0.51 -0.22 -0.87 -0.65 -0.45 > 398.675 > 138.4 > 2 5 10 $$$$