openchemlib-js/__tests__/data/molfile_annotated.mol at 75c5ccc9b667ce0ca41a4814f08291fd6ca9c4fa · cheminfo/openchemlib-js · GitHub

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Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 19.6004 -13.3002 0 1
M  V30 2 C 19.6004 -14.8002 0 2
M  V30 3 C 20.8994 -15.5502 0 3
M  V30 4 C 22.1983 -14.8002 0 4
M  V30 5 C 22.1983 -13.3002 0 5
M  V30 6 C 20.8994 -12.5502 0 6
M  V30 7 C 18.3013 -12.5502 0 7
M  V30 8 C 17.0023 -13.3002 0 8
M  V30 9 C 17.0023 -14.8002 0 9
M  V30 10 C 18.3013 -15.5502 0 10
M  V30 11 O 20.8994 -11.0501 0 11
M  V30 12 O 20.8994 -17.0502 0 12
M  V30 13 C 23.4973 -15.5502 0 0
M  V30 14 C 24.7963 -14.8002 0 0
M  V30 15 C 24.7963 -13.3002 0 0
M  V30 16 C 23.4973 -12.5502 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 4 5
M  V30 4 1 6 1
M  V30 5 1 1 7
M  V30 6 2 7 8
M  V30 7 1 8 9
M  V30 8 2 9 10
M  V30 9 1 10 2
M  V30 10 2 6 11
M  V30 11 1 6 5
M  V30 12 1 3 4
M  V30 13 2 3 12
M  V30 14 1 4 13
M  V30 15 2 13 14
M  V30 16 1 14 15
M  V30 17 2 15 16
M  V30 18 1 16 5
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 DAT 1 ATOMS=(1 1) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
M  V30 FIELDDISP="   19.6004   13.3002    DA    ALL  1       5" FIELDDATA="]8α"
M  V30 2 DAT 2 ATOMS=(1 2) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
M  V30 FIELDDISP="   19.6004   14.8002    DA    ALL  1       5" FIELDDATA="]10α"
M  V30 3 DAT 3 ATOMS=(1 3) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
M  V30 FIELDDISP="   20.8994   15.5502    DA    ALL  1       5" FIELDDATA="]10"
M  V30 4 DAT 4 ATOMS=(1 4) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
M  V30 FIELDDISP="   22.1983   14.8002    DA    ALL  1       5" FIELDDATA="]4α"
M  V30 5 DAT 5 ATOMS=(1 5) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
M  V30 FIELDDISP="   22.1983   13.3002    DA    ALL  1       5" FIELDDATA="]9α"
M  V30 6 DAT 6 ATOMS=(1 6) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
M  V30 FIELDDISP="   20.8994   12.5502    DA    ALL  1       5" FIELDDATA="]9"
M  V30 7 DAT 7 ATOMS=(1 7) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
M  V30 FIELDDISP="   18.3013   12.5502    DA    ALL  1       5" FIELDDATA="]8"
M  V30 8 DAT 8 ATOMS=(1 8) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
M  V30 FIELDDISP="   17.0023   13.3002    DA    ALL  1       5" FIELDDATA="]7"
M  V30 9 DAT 9 ATOMS=(1 9) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
M  V30 FIELDDISP="   17.0023   14.8002    DA    ALL  1       5" FIELDDATA="]6"
M  V30 10 DAT 10 ATOMS=(1 10) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
M  V30 FIELDDISP="   18.3013   15.5502    DA    ALL  1       5" FIELDDATA="]5"
M  V30 11 DAT 11 ATOMS=(1 13) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
M  V30 FIELDDISP="   23.4973   15.5502    DA    ALL  1       5" FIELDDATA="]4"
M  V30 12 DAT 12 ATOMS=(1 14) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
M  V30 FIELDDISP="   24.7963   14.8002    DA    ALL  1       5" FIELDDATA="]3"
M  V30 13 DAT 13 ATOMS=(1 15) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
M  V30 FIELDDISP="   24.7963   13.3002    DA    ALL  1       5" FIELDDATA="]2"
M  V30 14 DAT 14 ATOMS=(1 16) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
M  V30 FIELDDISP="   23.4973   12.5502    DA    ALL  1       5" FIELDDATA="]1"
M  V30 END SGROUP
M  V30 END CTAB
M  END