mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
95613b6279
* Progress on #3168 * Fixes #3167 * Fixes #3169 * deal with CBONDS too * test PATOMS * Fixes #3175 * a bit of code simplification and test updates still needs more testing * more testing * handle s-group hierarchy also a couple of other changes in response to the review * add forgotten test file * changes in response to review
41 lines
1.2 KiB
Plaintext
41 lines
1.2 KiB
Plaintext
|
|
ACCLDraw05182008272D
|
|
|
|
0 0 0 0 0 999 V3000
|
|
M V30 BEGIN CTAB
|
|
M V30 COUNTS 9 8 3 0 0
|
|
M V30 BEGIN ATOM
|
|
M V30 1 C 3.875 -7.625 0 0
|
|
M V30 2 C 4.8979 -7.0344 0 0
|
|
M V30 3 O 6.3585 -7.6564 0 0
|
|
M V30 4 C 7.3817 -7.0657 0 0
|
|
M V30 5 C 8.4049 -7.6564 0 0 CFG=3
|
|
M V30 6 C 9.428 -7.0657 0 0
|
|
M V30 7 C 10.8575 -7.6564 0 0
|
|
M V30 8 C 8.4049 -8.8379 0 0
|
|
M V30 9 C 11.7942 -6.9364 0 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 3 4
|
|
M V30 4 1 4 5
|
|
M V30 5 1 5 6
|
|
M V30 6 1 6 7
|
|
M V30 7 1 5 8
|
|
M V30 8 1 7 9
|
|
M V30 END BOND
|
|
M V30 BEGIN SGROUP
|
|
M V30 2 SRU 2 ATOMS=(2 4 3) XBONDS=(2 2 4) PARENT=10 BRKXYZ=(9 5.87 -8.09 0 -
|
|
M V30 5.87 -6.81 0 0 0 0) BRKXYZ=(9 7.72 -6.62 0 7.72 -7.91 0 0 0 0) -
|
|
M V30 CONNECT=HT LABEL=n
|
|
M V30 3 SRU 3 ATOMS=(3 6 5 8) XBONDS=(2 4 6) PARENT=10 BRKXYZ=(9 8.06 -8.11 0 8.06 -
|
|
M V30 -6.81 0 0 0 0) BRKXYZ=(9 9.9 -6.62 0 9.9 -7.9 0 0 0 0) -
|
|
M V30 CONNECT=HT LABEL=n
|
|
M V30 10 COP 1 ATOMS=(5 4 3 5 6 8) XBONDS=(2 2 6) BRKXYZ=(9 5.38 -8.09 0 5.38 -
|
|
M V30 -6.39 0 0 0 0) BRKXYZ=(9 10.38 -6.61 0 10.38 -8.31 0 0 0 0) -
|
|
M V30 CONNECT=HT
|
|
M V30 END SGROUP
|
|
M V30 END CTAB
|
|
M END
|