291796 -OEChem-10171906563D 20 20 0 0 0 0 0 0 0999 V2000 -2.3765 -2.1858 -0.0013 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3767 -2.1857 0.0029 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.5114 -0.3067 0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5115 -0.3066 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4263 -0.9335 -0.0003 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4264 -0.9335 0.0006 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4186 1.9268 0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4184 1.9270 -0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2080 -0.1978 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 -0.1978 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2080 1.1971 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 1.1972 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8953 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 1.8946 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9829 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 2.9828 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3848 2.9383 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3184 1.4715 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3183 1.4718 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3845 2.9385 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 M CHG 4 1 -1 2 -1 5 1 6 1 M END > 291796 > 0.6 > 1 > 20 1 -0.52 10 0.13 11 0.1 12 0.1 13 -0.15 14 -0.15 15 0.15 16 0.15 17 0.4 18 0.4 19 0.4 2 -0.52 20 0.4 3 -0.52 4 -0.52 5 0.91 6 0.91 7 -0.9 8 -0.9 9 0.13 > 2 > 11 1 1 acceptor 1 1 anion 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 7 cation 1 7 donor 1 8 cation 1 8 donor 6 9 10 11 12 13 14 rings > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000473D400000001 > 75.0919 > 55.984 > 10967382 1 18410574010958210663 14128692 85 18410579491521194188 161256 15 18410574023943566740 16945 1 18410856559639900004 17990270 104 18411138004910529226 193761 8 18410856563935133637 19973954 147 18410573985151717476 20201158 50 18408882953469231194 20645477 70 18339920528183170503 20711985 365 18410291385273292493 20871998 184 18201717297658801359 21501502 16 18410859862469997484 2334 1 18410574019522063813 23463225 33 18410576162742120252 23552423 10 18334016111585705764 23559900 14 18125156040529550214 241688 4 18335701611287336368 2748010 2 18410852165899100740 7364860 26 18342457088443926640 8809292 202 18260552272214568211 > 244.71 4.71 2.34 0.56 0 0.01 0 -1.26 0 0 0 0 0.03 0 > 522.378 > 136.2 > 2 5 10 $$$$