mirror of
https://github.com/rdkit/rdkit.git
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f00a8cbb4c
* fix MRV for Hbonds * add test file * add test file * enforce chirality in DistGeom catch test * Added test for correct hbond retention * removed debug print statement * retrigger checks * testing java AromaticTests * testing java aromaticTests * removed testing code
110 lines
3.3 KiB
Plaintext
110 lines
3.3 KiB
Plaintext
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-INDIGO-07162514412D
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0 0 0 0 0 0 0 0 0 0 0 V3000
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M V30 BEGIN CTAB
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M V30 COUNTS 2 1 0 0 0
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M V30 BEGIN ATOM
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M V30 1 R 1.25 -1.25 0.0 0 CLASS=SUGAR SEQID=1 ATTCHORD=(2 2 Cx)
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M V30 2 G 1.25 -2.75 0.0 0 CLASS=BASE SEQID=1 ATTCHORD=(2 1 Al)
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M V30 END ATOM
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M V30 BEGIN BOND
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M V30 1 1 1 2
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M V30 END BOND
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M V30 END CTAB
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M V30 BEGIN TEMPLATE
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M V30 TEMPLATE 1 SUGAR/Rib/R NATREPLACE=SUGAR/R
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M V30 BEGIN CTAB
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M V30 COUNTS 12 12 4 0 0
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M V30 BEGIN ATOM
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M V30 1 C 1.499 1.176 0.0 0 CFG=1
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M V30 2 C 1.656 0.188 0.0 0 CFG=2
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M V30 3 C 0.765 -0.266 0.0 0 CFG=1
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M V30 4 C 0.058 0.441 0.0 0 CFG=2
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M V30 5 O 0.512 1.332 0.0 0
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M V30 6 O 2.207 1.883 0.0 0
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M V30 7 O 0.608 -1.254 0.0 0
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M V30 8 O 2.547 -0.266 0.0 0
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M V30 9 H 1.386 -1.883 0.0 0
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M V30 10 C -0.93 0.285 0.0 0
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M V30 11 O -1.559 1.062 0.0 0
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M V30 12 H -2.547 0.905 0.0 0
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M V30 END ATOM
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M V30 BEGIN BOND
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M V30 1 1 1 5
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M V30 2 1 5 4
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M V30 3 1 4 3
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M V30 4 1 3 2
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M V30 5 1 2 1
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M V30 6 1 1 6 CFG=1
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M V30 7 1 3 7 CFG=3
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M V30 8 1 2 8 CFG=1
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M V30 9 1 7 9
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M V30 10 1 4 10 CFG=1
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M V30 11 1 10 11
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M V30 12 1 11 12
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M V30 END BOND
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M V30 BEGIN COLLECTION
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M V30 MDLV30/STEABS ATOMS=(4 1 2 3 4)
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M V30 END COLLECTION
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M V30 BEGIN SGROUP
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M V30 1 SUP 1 ATOMS=(1 12) XBONDS=(1 12) BRKXYZ=(9 0.494000 0.078500 0.00000-
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M V30 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) LABEL=H CLASS-
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M V30 =LGRP
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M V30 2 SUP 2 ATOMS=(1 9) XBONDS=(1 9) BRKXYZ=(9 -0.389000 0.314500 0.000000-
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M V30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) LABEL=H CLASS=-
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M V30 LGRP
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M V30 3 SUP 3 ATOMS=(1 6) XBONDS=(1 6) BRKXYZ=(9 -0.354000 -0.353500 0.00000-
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M V30 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) LABEL=OH CLAS-
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M V30 S=LGRP
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M V30 4 SUP 4 ATOMS=(9 1 2 3 4 5 7 8 10 11) XBONDS=(3 6 9 12) BRKXYZ=(9 0.35-
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M V30 4000 0.353500 0.000000 0.389000 -0.314500 0.000000 0.000000 0.000000 0-
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M V30 .000000) BRKXYZ=(9 -0.494000 -0.078500 0.000000 0.000000 0.000000 0.00-
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M V30 0000 0.000000 0.000000 0.000000) LABEL=R CLASS=SUGAR SAP=(3 11 12 Al) -
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M V30 SAP=(3 7 9 Br) SAP=(3 1 6 Cx) NATREPLACE=SUGAR/R
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M V30 END SGROUP
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M V30 END CTAB
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M V30 TEMPLATE 2 BASE/Gua/G NATREPLACE=BASE/G
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M V30 BEGIN CTAB
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M V30 COUNTS 12 13 2 0 0
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M V30 BEGIN ATOM
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M V30 1 N -0.438 0.541 0.0 0
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M V30 2 C -0.438 -0.459 0.0 0
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M V30 3 C 0.428 -0.959 0.0 0
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M V30 4 C 1.294 -0.459 0.0 0
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M V30 5 N 1.294 0.541 0.0 0
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M V30 6 C 0.428 1.041 0.0 0
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M V30 7 N 0.22 -1.937 0.0 0
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M V30 8 C -0.775 -2.041 0.0 0
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M V30 9 N -1.182 -1.128 0.0 0
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M V30 10 O 2.16 -0.959 0.0 0
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M V30 11 H -2.16 -0.92 0.0 0
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M V30 12 N 0.428 2.041 0.0 0
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M V30 END ATOM
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M V30 BEGIN BOND
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M V30 1 2 6 1
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M V30 2 1 1 2
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M V30 3 2 2 3
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M V30 4 1 3 4
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M V30 5 1 4 5
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M V30 6 1 5 6
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M V30 7 1 2 9
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M V30 8 1 9 8
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M V30 9 2 8 7
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M V30 10 1 7 3
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M V30 11 2 4 10
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M V30 12 1 9 11
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M V30 13 1 6 12
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M V30 END BOND
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M V30 BEGIN SGROUP
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M V30 1 SUP 1 ATOMS=(1 11) XBONDS=(1 12) BRKXYZ=(9 0.489000 -0.104000 0.0000-
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M V30 00 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) LABEL=H CLAS-
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M V30 S=LGRP
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M V30 2 SUP 2 ATOMS=(11 1 2 3 4 5 6 7 8 9 10 12) XBONDS=(1 12) BRKXYZ=(9 -0.-
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M V30 489000 0.104000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -
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M V30 0.000000) LABEL=G CLASS=BASE SAP=(3 9 11 Al) NATREPLACE=BASE/G
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M V30 END SGROUP
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M V30 END CTAB
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M V30 END TEMPLATE
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M END
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