mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-03 21:44:30 +08:00
ca41fa5bfd
* Parsing SCSR * add scsrol to mol * removed bad include file * loosen distGeom test slightly * add wrap test for SCSRMol * Add test for scsr in python * tests added for scsr and strict parsing removed * remove extra stuff * More fully specified use of SCSRMol for PR CI build * Added flags for SCSR expansion to not include any leaving groups * Added MolFromScsrParams to Wrap for python * added SCSRMol destructor * Added two tests for RNA macromols, and fixed a bug they revealed * Added new tests abd expected files * changes as per PR review * SCSR Chnages for leaving groups * fixed testScsr.py * hydrogen bond treatment * in SCSR expand, allow Hbond to be autoatically detected * changes as per code review * Adding new test file * chages for SCSR contructors, destructors for CI build * fixed pyton for SCSR hydrogen bond modes, and added tests * Added new test files * fixed edge case for SCSR * fix checksum for inchi * consistent capitalization of SCSR throughout * switch to enum class * make things shorter * simplify * get rid of the ATTCHORD class * New section for SCSR in RDKit_book * addeed section to RDKit_Book * SCSRMol is no longer exposed in Python * fix leak in MolFromSCSRFile() light refactoring * expose MolFromSCSRFile() to python make the MolFromSCSR functions work with default args a bit more testing * removed C++ access to SCSRMol * CXMsiles now ouputs hbonds, fix to template matching, and a few other things * Addl fix for bad aromaticity in Hbond rings * Test files needed * Test files needed * try to fix a CI build errors * CI error fix * Added missing test file * CMake version - for CI build * remove full file compoarison from macromol test file * accidental change to debug restored to release * Code review changes * As per PR review --------- Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
375 lines
12 KiB
Plaintext
375 lines
12 KiB
Plaintext
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-INDIGO-01232511012D
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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 22 24 0 0 0
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M V30 BEGIN ATOM
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M V30 1 dR 1.25 -1.25 0.0 0 CLASS=SUGAR SEQID=1 ATTCHORD=(4 2 Cx 5 Br)
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M V30 2 A 1.25 -2.75 0.0 0 CLASS=BASE SEQID=1 ATTCHORD=(4 1 Al 11 Ch)
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M V30 3 dR 4.25 -1.25 0.0 0 CLASS=SUGAR SEQID=2 ATTCHORD=(6 4 Cx 5 Al 8 Br)
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M V30 4 C 4.25 -2.75 0.0 0 CLASS=BASE SEQID=2 ATTCHORD=(4 3 Al 14 Ch)
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M V30 5 P 2.75 -1.25 0.0 0 CLASS=PHOSPHATE SEQID=1 ATTCHORD=(4 1 Al 3 Br)
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M V30 6 dR 7.25 -1.25 0.0 0 CLASS=SUGAR SEQID=3 ATTCHORD=(6 7 Cx 8 Al 10 Br)
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M V30 7 T 7.25 -2.75 0.0 0 CLASS=BASE SEQID=3 ATTCHORD=(4 6 Al 17 Ch)
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M V30 8 P 5.75 -1.25 0.0 0 CLASS=PHOSPHATE SEQID=2 ATTCHORD=(4 6 Br 3 Al)
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M V30 9 dR 10.25 -1.25 0.0 0 CLASS=SUGAR SEQID=4 ATTCHORD=(4 10 Al 21 Cx)
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M V30 10 P 8.75 -1.25 0.0 0 CLASS=PHOSPHATE SEQID=3 ATTCHORD=(4 6 Al 9 Br)
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M V30 11 U 1.25 -4.25 0.0 0 CLASS=BASE SEQID=1 ATTCHORD=(4 12 Al 2 Ch)
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M V30 12 R 1.25 -5.75 0.0 0 CLASS=SUGAR SEQID=1 ATTCHORD=(4 11 Cx 13 Br)
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M V30 13 P 2.75 -5.75 0.0 0 CLASS=PHOSPHATE SEQID=1 ATTCHORD=(4 12 Al 15 Br)
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M V30 14 G 4.25 -4.25 0.0 0 CLASS=BASE SEQID=2 ATTCHORD=(4 15 Al 4 Ch)
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M V30 15 R 4.25 -5.75 0.0 0 CLASS=SUGAR SEQID=2 ATTCHORD=(6 14 Cx 13 Al 16 B-
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M V30 r)
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M V30 16 P 5.75 -5.75 0.0 0 CLASS=PHOSPHATE SEQID=2 ATTCHORD=(4 18 Br 15 Al)
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M V30 17 A 7.25 -4.25 0.0 0 CLASS=BASE SEQID=3 ATTCHORD=(4 18 Al 7 Ch)
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M V30 18 R 7.25 -5.75 0.0 0 CLASS=SUGAR SEQID=3 ATTCHORD=(6 17 Cx 19 Br 16 A-
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M V30 l)
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M V30 19 P 8.75 -5.75 0.0 0 CLASS=PHOSPHATE SEQID=3 ATTCHORD=(4 18 Al 20 Br)
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M V30 20 R 10.25 -5.75 0.0 0 CLASS=SUGAR SEQID=4 ATTCHORD=(4 19 Al 22 Cx)
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M V30 21 G 10.25 -2.75 0.0 0 CLASS=BASE SEQID=4 ATTCHORD=(4 9 Al 22 Ch)
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M V30 22 U 10.25 -4.25 0.0 0 CLASS=BASE SEQID=4 ATTCHORD=(4 20 Al 21 Ch)
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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 2 1 3 4
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M V30 3 1 1 5
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M V30 4 1 5 3
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M V30 5 1 6 7
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M V30 6 1 8 6
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M V30 7 1 6 10
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M V30 8 1 10 9
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M V30 9 1 11 12
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M V30 10 1 12 13
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M V30 11 10 2 11
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M V30 12 1 14 15
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M V30 13 1 13 15
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M V30 14 10 4 14
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M V30 15 1 17 18
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M V30 16 1 18 19
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M V30 17 1 16 18
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M V30 18 10 7 17
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M V30 19 1 19 20
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M V30 20 1 22 20
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M V30 21 1 9 21
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M V30 22 10 21 22
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M V30 23 1 3 8
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M V30 24 1 15 16
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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/dRib/dR NATREPLACE=SUGAR/R
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M V30 BEGIN CTAB
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M V30 COUNTS 11 11 4 0 0
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M V30 BEGIN ATOM
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M V30 1 O -0.8788 -1.208 0.0 0
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M V30 2 C -0.3668 0.2019 0.0 0 CFG=1
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M V30 3 C 0.3038 -2.1307 0.0 0 CFG=2
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M V30 4 C 1.1323 0.1506 0.0 0 CFG=2
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M V30 5 C 1.5468 -1.291 0.0 0
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M V30 6 O 2.0515 1.3338 0.0 0
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M V30 7 C -1.2081 1.4417 0.0 0
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M V30 8 O 0.2628 -3.3299 0.0 0
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M V30 9 O -2.705 1.3338 0.0 0
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M V30 10 H -3.3788 2.3267 0.0 0
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M V30 11 H 3.2403 1.1709 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 2
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M V30 2 1 1 3
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M V30 3 1 2 4
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M V30 4 1 2 7 CFG=3
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M V30 5 1 3 5
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M V30 6 1 3 8 CFG=3
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M V30 7 1 4 5
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M V30 8 1 4 6 CFG=1
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M V30 9 1 6 11
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M V30 10 1 7 9
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M V30 11 1 9 10
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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=(3 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 10) XBONDS=(1 11) BRKXYZ=(9 0.336900 -0.496450 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=(1 11) XBONDS=(1 9) BRKXYZ=(9 -0.594400 0.081450 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 3 SUP 3 ATOMS=(1 8) XBONDS=(1 6) BRKXYZ=(9 0.020500 0.599600 0.000000 -
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M V30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) LABEL=OH CLASS=-
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M V30 LGRP
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M V30 4 SUP 4 ATOMS=(8 1 2 3 4 5 6 7 9) XBONDS=(3 6 9 11) BRKXYZ=(9 -0.02050-
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M V30 0 -0.599600 0.000000 0.594400 -0.081450 0.000000 0.000000 0.000000 0.0-
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M V30 00000) BRKXYZ=(9 -0.336900 0.496450 0.000000 0.000000 0.000000 0.00000-
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M V30 0 0.000000 0.000000 0.000000) LABEL=dR CLASS=SUGAR SAP=(3 9 10 Al) SAP-
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M V30 =(3 6 11 Br) SAP=(3 3 8 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/Ade/A NATREPLACE=BASE/A
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M V30 BEGIN CTAB
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M V30 COUNTS 11 12 2 0 0
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M V30 BEGIN ATOM
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M V30 1 C 1.0354 0.2498 0.0 0
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M V30 2 C -0.0792 -0.754 0.0 0
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M V30 3 C -1.5057 -0.2906 0.0 0
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M V30 4 N -1.8177 1.1766 0.0 0
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M V30 5 C -0.7031 2.1804 0.0 0
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M V30 6 N 0.7235 1.717 0.0 0
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M V30 7 N -2.3871 -1.5034 0.0 0
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M V30 8 C -1.5053 -2.7168 0.0 0
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M V30 9 N -0.0787 -2.2532 0.0 0
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M V30 10 N 2.1768 -0.1209 0.0 0
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M V30 11 H -3.5871 -1.5034 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 10
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M V30 2 2 1 6
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M V30 3 1 1 2
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M V30 4 1 9 2
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M V30 5 2 2 3
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M V30 6 1 7 3
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M V30 7 1 3 4
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M V30 8 2 4 5
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M V30 9 1 5 6
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M V30 10 1 7 8
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M V30 11 1 7 11
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M V30 12 2 8 9
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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 11) BRKXYZ=(9 0.600000 0.000000 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=(10 1 2 3 4 5 6 7 8 9 10) XBONDS=(1 11) BRKXYZ=(9 -0.600-
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M V30 000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.0-
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M V30 00000) LABEL=A CLASS=BASE SAP=(3 7 11 Al) SAP=(3 5 0 Ch) SAP=(3 6 0 Ch) SAP=(3 10 0 Ch) NATREPLACE=BASE/A
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M V30 END SGROUP
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M V30 END CTAB
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M V30 TEMPLATE 3 BASE/Cyt/C NATREPLACE=BASE/C
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M V30 BEGIN CTAB
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M V30 COUNTS 9 9 2 0 0
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M V30 BEGIN ATOM
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M V30 1 C 1.8617 1.3499 0.0 0
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M V30 2 C 1.1117 2.6489 0.0 0
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M V30 3 C -0.3882 2.649 0.0 0
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M V30 4 N -1.1382 1.35 0.0 0
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M V30 5 C -0.3883 0.0509 0.0 0
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M V30 6 N 1.1117 0.0509 0.0 0
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M V30 7 N 3.0618 1.3499 0.0 0
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M V30 8 O -0.9884 -0.9883 0.0 0
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M V30 9 H -2.3383 1.35 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 2
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M V30 2 2 1 6
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M V30 3 1 1 7
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M V30 4 2 2 3
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M V30 5 1 3 4
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M V30 6 1 4 5
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M V30 7 1 4 9
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M V30 8 1 5 6
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M V30 9 2 5 8
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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 9) XBONDS=(1 7) BRKXYZ=(9 0.600050 0.000000 0.000000 -
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M V30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) LABEL=H CLASS=L-
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M V30 GRP
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M V30 2 SUP 2 ATOMS=(8 1 2 3 4 5 6 7 8) XBONDS=(1 7) BRKXYZ=(9 -0.600050 0.0-
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M V30 00000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) -
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M V30 LABEL=C CLASS=BASE SAP=(3 4 9 Al) SAP=(3 8 0 Ch) SAP=(3 6 0 Ch) SAP=(3 7 0 Ch) NATREPLACE=BASE/C
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M V30 END SGROUP
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M V30 END CTAB
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M V30 TEMPLATE 4 PHOSPHATE/P/P NATREPLACE=PHOSPHATE/P
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M V30 BEGIN CTAB
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M V30 COUNTS 5 4 3 0 0
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M V30 BEGIN ATOM
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M V30 1 P -0.2399 0.0 0.0 0
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M V30 2 O -1.4399 0.0 0.0 0
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M V30 3 O 0.3598 -1.0394 0.0 0
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M V30 4 O 0.9601 0.0 0.0 0
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M V30 5 O 0.3598 1.0394 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 2
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M V30 2 2 1 3
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M V30 3 1 1 4
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M V30 4 1 1 5
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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 2) XBONDS=(1 1) BRKXYZ=(9 0.600000 0.000000 0.000000 -
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M V30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) LABEL=OH CLASS=-
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M V30 LGRP
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M V30 2 SUP 2 ATOMS=(1 4) XBONDS=(1 3) BRKXYZ=(9 -0.600000 0.000000 0.000000-
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M V30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) LABEL=OH CLASS-
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M V30 =LGRP
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M V30 3 SUP 3 ATOMS=(3 1 3 5) XBONDS=(2 1 3) BRKXYZ=(9 -0.600000 0.000000 0.-
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M V30 000000 0.600000 0.000000 0.000000 0.000000 0.000000 0.000000) LABEL=P -
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M V30 CLASS=PHOSPHATE SAP=(3 1 2 Al) SAP=(3 1 4 Br) NATREPLACE=PHOSPHATE/P
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M V30 END SGROUP
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M V30 END CTAB
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M V30 TEMPLATE 5 BASE/Thy/T NATREPLACE=BASE/T
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M V30 BEGIN CTAB
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M V30 COUNTS 10 10 2 0 0
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M V30 BEGIN ATOM
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M V30 1 C 1.8617 1.3499 0.0 0
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M V30 2 C 1.1117 0.0509 0.0 0
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M V30 3 C -0.3883 0.0509 0.0 0
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M V30 4 N -1.1382 1.35 0.0 0
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M V30 5 C -0.3882 2.649 0.0 0
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M V30 6 N 1.1117 2.6489 0.0 0
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M V30 7 O 3.0618 1.3499 0.0 0
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M V30 8 O -0.9882 3.6882 0.0 0
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M V30 9 H -2.3383 1.35 0.0 0
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M V30 10 C 1.7117 -0.9884 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 1 7
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M V30 2 1 1 6
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M V30 3 1 1 2
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M V30 4 2 2 3
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M V30 5 1 3 4
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M V30 6 1 4 5
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M V30 7 1 4 9
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M V30 8 2 5 8
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M V30 9 1 5 6
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M V30 10 1 2 10
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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 9) XBONDS=(1 7) BRKXYZ=(9 0.600050 0.000000 0.000000 -
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M V30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) LABEL=H CLASS=L-
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M V30 GRP
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M V30 2 SUP 2 ATOMS=(9 1 2 3 4 5 6 7 8 10) XBONDS=(1 7) BRKXYZ=(9 -0.600050 -
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M V30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.00000-
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M V30 0) LABEL=T CLASS=BASE SAP=(3 4 9 Al) SAP=(3 8 0 Ch) SAP=(3 6 0 Ch) SAP=(3 7 0 Ch) NATREPLACE=BASE/T
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M V30 END SGROUP
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M V30 END CTAB
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M V30 TEMPLATE 6 BASE/Ura/U NATREPLACE=BASE/U
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M V30 BEGIN CTAB
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M V30 COUNTS 9 9 2 0 0
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M V30 BEGIN ATOM
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M V30 1 C 1.8617 1.3499 0.0 0
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M V30 2 C 1.1117 0.0509 0.0 0
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M V30 3 C -0.3883 0.0509 0.0 0
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M V30 4 N -1.1382 1.35 0.0 0
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M V30 5 C -0.3882 2.649 0.0 0
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M V30 6 N 1.1117 2.6489 0.0 0
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M V30 7 O 3.0618 1.3499 0.0 0
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M V30 8 O -0.9882 3.6882 0.0 0
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M V30 9 H -2.3383 1.35 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 1 7
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M V30 2 1 1 6
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M V30 3 1 1 2
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M V30 4 2 2 3
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M V30 5 1 3 4
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M V30 6 1 4 5
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M V30 7 1 4 9
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M V30 8 2 5 8
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M V30 9 1 5 6
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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 9) XBONDS=(1 7) BRKXYZ=(9 0.600050 0.000000 0.000000 -
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M V30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) LABEL=H CLASS=L-
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|
M V30 GRP
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|
M V30 2 SUP 2 ATOMS=(8 1 2 3 4 5 6 7 8) XBONDS=(1 7) BRKXYZ=(9 -0.600050 0.0-
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M V30 00000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) -
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|
M V30 LABEL=U CLASS=BASE SAP=(3 4 9 Al) SAP=(3 8 0 Ch) SAP=(3 6 0 Ch) SAP=(3 7 0 Ch) NATREPLACE=BASE/U
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M V30 END SGROUP
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M V30 END CTAB
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M V30 TEMPLATE 7 SUGAR/Rib/R NATREPLACE=SUGAR/R
|
|
M V30 BEGIN CTAB
|
|
M V30 COUNTS 12 12 4 0 0
|
|
M V30 BEGIN ATOM
|
|
M V30 1 O -1.1017 -1.0663 0.0 0
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M V30 2 C -0.5897 0.3436 0.0 0 CFG=1
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M V30 3 C 0.0809 -1.9889 0.0 0 CFG=2
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M V30 4 C 0.9095 0.2924 0.0 0 CFG=2
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M V30 5 C 1.3239 -1.1493 0.0 0 CFG=1
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M V30 6 O 1.8285 1.4755 0.0 0
|
|
M V30 7 O 2.4518 -1.5589 0.0 0
|
|
M V30 8 C -1.431 1.5834 0.0 0
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|
M V30 9 O 0.0399 -3.1881 0.0 0
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|
M V30 10 O -2.9279 1.4755 0.0 0
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M V30 11 H -3.6017 2.4684 0.0 0
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M V30 12 H 3.0174 1.3125 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 2
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M V30 2 1 1 3
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M V30 3 1 2 4
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M V30 4 1 2 8 CFG=3
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M V30 5 1 3 5
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M V30 6 1 3 9 CFG=3
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M V30 7 1 4 5
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M V30 8 1 4 6 CFG=1
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M V30 9 1 5 7 CFG=1
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M V30 10 1 6 12
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M V30 11 1 8 10
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M V30 12 1 10 11
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|
M V30 END BOND
|
|
M V30 BEGIN COLLECTION
|
|
M V30 MDLV30/STEABS ATOMS=(4 2 3 4 5)
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|
M V30 END COLLECTION
|
|
M V30 BEGIN SGROUP
|
|
M V30 1 SUP 1 ATOMS=(1 11) XBONDS=(1 12) BRKXYZ=(9 0.336900 -0.496450 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=(1 12) XBONDS=(1 10) BRKXYZ=(9 -0.594450 0.081500 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 3 SUP 3 ATOMS=(1 9) XBONDS=(1 6) BRKXYZ=(9 0.020500 0.599600 0.000000 -
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M V30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) LABEL=OH CLASS=-
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|
M V30 LGRP
|
|
M V30 4 SUP 4 ATOMS=(9 1 2 3 4 5 6 7 8 10) XBONDS=(3 6 10 12) BRKXYZ=(9 -0.0-
|
|
M V30 20500 -0.599600 0.000000 0.594450 -0.081500 0.000000 0.000000 0.000000-
|
|
M V30 0.000000) BRKXYZ=(9 -0.336900 0.496450 0.000000 0.000000 0.000000 0.0-
|
|
M V30 00000 0.000000 0.000000 0.000000) LABEL=R CLASS=SUGAR SAP=(3 10 11 Al)-
|
|
M V30 SAP=(3 6 12 Br) SAP=(3 3 9 Cx) NATREPLACE=SUGAR/R
|
|
M V30 END SGROUP
|
|
M V30 END CTAB
|
|
M V30 TEMPLATE 8 BASE/Gua/G NATREPLACE=BASE/G
|
|
M V30 BEGIN CTAB
|
|
M V30 COUNTS 12 13 2 0 0
|
|
M V30 BEGIN ATOM
|
|
M V30 1 C 1.0354 0.2498 0.0 0
|
|
M V30 2 C -0.0792 -0.754 0.0 0
|
|
M V30 3 C -1.5057 -0.2906 0.0 0
|
|
M V30 4 N -1.8177 1.1766 0.0 0
|
|
M V30 5 C -0.7031 2.1804 0.0 0
|
|
M V30 6 N 0.7235 1.717 0.0 0
|
|
M V30 7 N -2.3871 -1.5034 0.0 0
|
|
M V30 8 C -1.5053 -2.7168 0.0 0
|
|
M V30 9 N -0.0787 -2.2532 0.0 0
|
|
M V30 10 O 2.1768 -0.1209 0.0 0
|
|
M V30 11 N -0.9527 3.3542 0.0 0
|
|
M V30 12 H -3.5871 -1.5034 0.0 0
|
|
M V30 END ATOM
|
|
M V30 BEGIN BOND
|
|
M V30 1 2 1 10
|
|
M V30 2 1 1 6
|
|
M V30 3 1 1 2
|
|
M V30 4 1 9 2
|
|
M V30 5 2 2 3
|
|
M V30 6 1 7 3
|
|
M V30 7 1 3 4
|
|
M V30 8 2 4 5
|
|
M V30 9 1 5 6
|
|
M V30 10 1 5 11
|
|
M V30 11 1 7 8
|
|
M V30 12 1 7 12
|
|
M V30 13 2 8 9
|
|
M V30 END BOND
|
|
M V30 BEGIN SGROUP
|
|
M V30 1 SUP 1 ATOMS=(1 12) XBONDS=(1 12) BRKXYZ=(9 0.600000 0.000000 0.00000-
|
|
M V30 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) LABEL=H CLASS-
|
|
M V30 =LGRP
|
|
M V30 2 SUP 2 ATOMS=(11 1 2 3 4 5 6 7 8 9 10 11) XBONDS=(1 12) BRKXYZ=(9 -0.-
|
|
M V30 600000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -
|
|
M V30 0.000000) LABEL=G CLASS=BASE SAP=(3 7 12 Al) SAP=(3 11 0 Ch) SAP=(3 6 0 Ch) SAP=(3 10 0 Ch) NATREPLACE=BASE/G
|
|
M V30 END SGROUP
|
|
M V30 END CTAB
|
|
M V30 END TEMPLATE
|
|
M END
|