1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23
|
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 5 3 1 0 0
M V30 BEGIN ATOM
M V30 1 C 2.598076 -0.000000 0.000000 0
M V30 2 Si 1.299038 0.750000 0.000000 0 VAL=4
M V30 3 O 1.299038 2.250000 0.000000 0
M V30 4 R 0.000000 0.000000 0.000000 0
M V30 5 O 5.000000 0.000000 0.000000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 4
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 MON 0 ATOMS=(4 2 1 3 4) LABEL=mon
M V30 END SGROUP
M V30 END CTAB
M END
|