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sample structure
Mrv2007 05132013512D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 13 12 1 0 0
M V30 BEGIN ATOM
M V30 1 C -1.75 -0.46 0 0
M V30 2 C -3.0837 -1.23 0 0
M V30 3 C -3.0837 -2.77 0 0
M V30 4 C -1.75 -3.54 0 0
M V30 5 C -0.4163 -2.77 0 0
M V30 6 C -0.4163 -1.23 0 0
M V30 7 C 0.9174 -0.46 0 0
M V30 8 O 0.9174 1.08 0 0
M V30 9 Na -4.7083 4.75 0 0 CHG=1
M V30 10 O 2.251 -1.23 0 0 CHG=-1
M V30 11 C -0.4163 -5.85 0 0
M V30 12 C -1.75 -5.08 0 0
M V30 13 C -3.0837 -5.85 0 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 2 2 3
M V30 3 1 3 4
M V30 4 2 4 5
M V30 5 1 5 6
M V30 6 2 1 6
M V30 7 1 6 7
M V30 8 2 7 8
M V30 9 1 7 10
M V30 10 1 4 12
M V30 11 1 11 12
M V30 12 1 12 13
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(3 11 12 13) SAP=(3 12 4 1) XBONDS=(1 10) LABEL="i-C3H7"
M V30 END SGROUP
M V30 END CTAB
M END
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