changeset 0:6c6cecf51bd0 draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
author chemteam
date Tue, 07 Apr 2020 08:07:39 -0400
parents
children da2252f1ccab
files macros.xml parmconv.xml template_mmpbsa_mmgbsa.j2 template_parmconv.j2 test-data/1err_desolvated_mini.nc test-data/JZ4.mol2 test-data/LigA.mol2 test-data/LigA.pdb test-data/LigA_output.mol2 test-data/LigA_output.pdb test-data/LigA_output.txt test-data/LigA_prmchk.mol2 test-data/base_GMX.gro test-data/base_GMX.itp test-data/complex.prmtop test-data/ligand.prmtop test-data/receptor.prmtop test-data/solv_ions.gro test-data/topol_solv.top
diffstat 19 files changed, 96734 insertions(+), 0 deletions(-) [+]
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/macros.xml	Tue Apr 07 08:07:39 2020 -0400
@@ -0,0 +1,23 @@
+<macros>
+  <token name="@VERSION@">19.11</token>
+  <xml name="requirements">
+    <requirements>
+      <requirement type="package" version="19.11">ambertools</requirement>
+      <yield/>
+    </requirements>
+  </xml>
+  <xml name="citations">
+    <citations>
+      <citation type="doi">10.1002/jcc.20290</citation>
+      <citation type="bibtex">
+        @misc{ambertools, author = {D.A. Case, I.Y. Ben-Shalom, S.R. Brozell, D.S. Cerutti, T.E. Cheatham, III, V.W.D. Cruzeiro, T.A. Darden, R.E. Duke, D. Ghoreishi, M.K. Gilson, H. Gohlke, A.W. Goetz, D. Greene, R Harris, N. Homeyer, S. Izadi, A.
+        Kovalenko, T. Kurtzman, T.S. Lee, S. LeGrand, P. Li, C. Lin, J. Liu, T. Luchko, R. Luo, D.J. Mermelstein, K.M. Merz, Y. Miao, G. Monard, C. Nguyen, H. Nguyen, I. Omelyan, A. Onufriev, F. Pan, R. Qi, D.R. Roe, A. Roitberg, C. Sagui, S. Schott-Verdugo,
+        J. Shen, C.L. Simmerling, J. Smith, R. Salomon-Ferrer, J. Swails, R.C. Walker, J. Wang, H. Wei, R.M. Wolf, X. Wu, L. Xiao, D.M. York and P.A. Kollman }, year = {2018}, title = {AMBER 2018}, publisher = {University of California, San Francisco}, url =
+        {http://ambermd.org/CiteAmber.php}, }</citation>
+      <yield/>
+    </citations>
+  </xml>
+  <xml name="mmpbsa_citation">
+     <citation type="doi">10.1021/ct300418h</citation>
+  </xml>
+</macros>
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/parmconv.xml	Tue Apr 07 08:07:39 2020 -0400
@@ -0,0 +1,262 @@
+<tool id="parmconv" name="Convert Parameters" version="@VERSION@">
+  <description>to AMBER prmtop in preparation for MMPBSA</description>
+  <macros>
+    <import>macros.xml</import>
+  </macros>
+  <expand macro="requirements">
+    <requirement type="package" version="3.2.0">parmed</requirement>
+    <requirement type="package" version="2019.1">gromacs</requirement>
+    <requirement type="package" version="2.11.1">jinja2</requirement>
+  </expand>
+  <command detect_errors="exit_code">
+    <![CDATA[
+   python '$templating_script' '$inputs' &&
+   PATH_TO_PARMED=\$(dirname `which parmed`) &&
+   export AMBERHOME=\$(dirname \$PATH_TO_PARMED) &&
+   export GMXDATA=\$AMBERHOME/share/gromacs/top/ &&
+   parmed -i ligand.script -O &&
+   parmed -i receptor.script -O &&
+   parmed -i complex.script -O &&
+   parmed -i solvatedcomplex.script -O
+
+      ]]>
+  </command>
+  <configfiles>
+    <inputs name="inputs"/>
+    <configfile name="templating_script">
+      <![CDATA[
+
+import os
+import sys
+import json
+
+from jinja2 import Environment, FileSystemLoader
+input_json_path = sys.argv[1]
+params = json.load(open(input_json_path, "r"))
+currentpath = "$__tool_directory__"  # should work generally
+template_environment = Environment(loader=FileSystemLoader(currentpath),lstrip_blocks=True, trim_blocks=True)
+template = template_environment.get_template('template_parmconv.j2')
+params['fmt'] = '$param_inputs.fmt'
+#if str($param_inputs.fmt)  == 'AMBER':
+params["top_in"] = '$param_inputs.top_in'
+#else:
+params["top_in"] = '$param_inputs.top_in'
+params["str_in"] = '$param_inputs.str_in'
+#end if
+params['prmtop_ligand'] =   '$prmtop_ligand'
+params['prmtop_receptor'] =  '$prmtop_receptor'
+params['prmtop_complex'] =   '$prmtop_complex'
+params['prmtop_solvatedcomplex'] = '$prmtop_solvatedcomplex'
+print(params)
+
+
+def unescape(cond_text):
+    """
+    # Unescape if input has been escaped - credit @bgruening //github.com/bgruening/galaxytools.git get_online_data.py
+    """
+    mapped_chars = { '>' :'__gt__',
+                 '<' :'__lt__',
+                 "'" :'__sq__',
+                 '"' :'__dq__',
+                 '[' :'__ob__',
+                 ']' :'__cb__',
+                 '{' :'__oc__',
+                 '}' :'__cc__',
+                 '@' : '__at__',
+                 '\n' : '__cn__',
+                 '\r' : '__cr__',
+                 '\t' : '__tc__',
+                 '&' : '__and__'
+                 }
+    for key, value in mapped_chars.items():
+        cond_text = cond_text.replace( value, key )
+    return cond_text
+
+def run_template(params=params, system="ligand"):
+    """
+    # Render template on a selected system using a local parameter copy
+    """
+    localparams=params.copy() # shallow copy ok for simple variables
+    localparams['stripmask']=unescape(localparams['stripmask_'+system])
+    localparams['prmtop_out']=localparams['prmtop_'+system]
+    print(localparams)
+    with open(system+'.script','w+') as f:
+        f.write(template.render(localparams))
+
+systems = ['ligand', 'receptor', 'complex', 'solvatedcomplex']
+for system in systems:
+    run_template(system=system)
+
+]]>
+    </configfile>
+  </configfiles>
+  <inputs>
+    <conditional name="param_inputs">
+      <param name="fmt" type="select" label="Force Field format">
+        <option selected="True" value="AMBER">AMBER</option>
+        <option value="GROMACS">GROMACS</option>
+      </param>
+      <when value="AMBER">
+        <param name="top_in" type="data" label="Input topology (prmtop) file" format="txt"/>
+      </when>
+      <when value="GROMACS">
+        <param name="top_in" type="data" label="Input topology (top) file" format="top"/>
+        <param name="str_in" type="data" label="Input structure (gro) file" format="gro"/>
+      </when>
+    </conditional>
+    <param name="stripmask_ligand" type="text" label="Ligand selection" value="!:UNL" help="Define a valid AMBER stripmask that will select only the ligand">
+      <sanitizer>
+        <valid initial="string.printable">
+          <remove value="&amp;"/>
+        </valid>
+        <mapping initial="none">
+          <add source="&amp;" target="__and__"/>
+        </mapping>
+      </sanitizer>
+    </param>
+    <param name="stripmask_receptor" type="text" label="Receptor selection" value=":NA,SOL,UNL" help="Define a valid AMBER stripmask that will select only the receptor">
+      <sanitizer>
+        <valid initial="string.printable">
+          <remove value="&amp;"/>
+        </valid>
+        <mapping initial="none">
+          <add source="&amp;" target="__and__"/>
+        </mapping>
+      </sanitizer>
+    </param>
+    <param name="stripmask_complex" type="text" label="Complex selection" value=":NA,SOL" help="Define a valid AMBER stripmask that will select the complex (receptor with ligand)">
+      <sanitizer>
+        <valid initial="string.printable">
+          <remove value="&amp;"/>
+        </valid>
+        <mapping initial="none">
+          <add source="&amp;" target="__and__"/>
+        </mapping>
+      </sanitizer>
+    </param>
+    <param name="stripmask_solvatedcomplex" type="text" label="Solvated complex selection" help="Define a valid AMBER stripmask that will select the solvated complex (includes water and ions)">
+      <sanitizer>
+        <valid initial="string.printable">
+          <remove value="&amp;"/>
+        </valid>
+        <mapping initial="none">
+          <add source="&amp;" target="__and__"/>
+        </mapping>
+      </sanitizer>
+    </param>
+  </inputs>
+  <outputs>
+    <data format="txt" name="prmtop_ligand" label="ligand prmtop"/>
+    <data format="txt" name="prmtop_receptor" label="receptor prmtop"/>
+    <data format="txt" name="prmtop_complex" label="complex prmtop"/>
+    <data format="txt" name="prmtop_solvatedcomplex" label="solvated complex prmtop"/>
+  </outputs>
+  <tests>
+    <test>
+      <!--example in this test is not solvated but sufficient -->
+      <param name="fmt" value="AMBER"/>
+      <conditional name="param_inputs">
+        <param name="top_in" value="complex.prmtop"/>
+      </conditional>
+      <param name="stripmask_ligand" value="!:RAL"/>
+      <param name="stripmask_receptor" value=":NA,CL,SOL,WAT,RAL"/>
+      <param name="stripmask_complex" value=":NA,CL,SOL,WAT"/>
+      <output name="prmtop_ligand">
+        <assert_contents>
+          <has_text text="      61      15"/>
+          <has_text text="%FLAG MASS"/>
+          <has_text text="RAL"/>
+        </assert_contents>
+      </output>
+      <output name="prmtop_receptor">
+        <assert_contents>
+          <has_text text="    3880      15"/>
+          <has_text text="%FLAG MASS"/>
+          <has_text text="ALA LEU"/>
+          <not_has_text text="RAL "/>
+        </assert_contents>
+      </output>
+      <output name="prmtop_complex">
+        <assert_contents>
+          <has_text text="    3941      15"/>
+          <has_text text="%FLAG MASS"/>
+          <has_text text="ALA LEU"/>
+          <has_text text="RAL"/>
+        </assert_contents>
+      </output>
+    </test>
+    <test>
+      <!--example in this test is from @sbrays' gromacs tests. It has no ligand but is sufficient and will not take extra space in the repo! -->
+      <param name="fmt" value="GROMACS"/>
+      <conditional name="param_inputs">
+        <param name="top_in" value="topol_solv.top"/>
+        <param name="str_in" value="solv_ions.gro"/>
+      </conditional>
+      <!-- pretending CL is a ligand -->
+      <param name="stripmask_ligand" value="!:CL"/>
+      <param name="stripmask_receptor" value=":NA,CL,SOL,WAT"/>
+      <!-- test a fairly complex selection. All backbone oxygens in residues 1-500 but not in water, lysine or arginine -->
+      <param name="stripmask_solvatedcomplex" value=":1-500@O&amp;!(:WAT|:LYS,ARG)"/>
+      <output name="prmtop_ligand">
+        <assert_contents>
+          <has_text text="       8      59"/>
+          <has_text text="%FLAG MASS"/>
+          <has_text text="CL"/>
+        </assert_contents>
+      </output>
+      <output name="prmtop_receptor">
+        <assert_contents>
+          <has_text text="    1960      59"/>
+          <has_text text="%FLAG MASS"/>
+          <has_text text="LYS VAL PHE "/>
+          <not_has_text text="CL "/>
+        </assert_contents>
+      </output>
+      <output name="prmtop_solvatedcomplex">
+        <assert_contents>
+          <has_text text="   38265      59"/>
+          <has_text text="%FLAG MASS"/>
+          <has_text text="LYS VAL PHE"/>
+        </assert_contents>
+      </output>
+    </test>
+  </tests>
+  <help>
+    <![CDATA[
+    .. class:: infomark
+
+    **What it does**
+
+    This tool converts parameter and topology files that represent a solvated complex into parameter files for the ligand, receptor, complex and solvated complex in AMBER prmtop format. These files are needed for MMPBSA calculations.
+
+    .. class:: infomark
+
+    **How it works**
+
+    AmberTools ParmEd is used to strip unneeded atoms and save out the parameter files. The stripmasks are defined by the user.
+
+    .. class:: infomark
+
+    **Outputs created**
+
+    prmtop files for the ligand, receptor, complex and solvated complex.
+
+    .. class:: infomark
+
+    **User guide and documentation**
+
+    - The `AmberTools Manual`_
+    - The `Parmed Documentation`_
+
+
+    .. _`AmberTools Manual`: https://ambermd.org/doc12/Amber18.pdf
+    .. _`Parmed Documentation`: https://parmed.github.io/ParmEd/html/index.html
+
+
+    ]]>
+  </help>
+  <expand macro="citations">
+    <citation type="bibtex">@misc{parmed_2020, author = {ParmEd}, title = {ParmEd/ParmEd}, url={https://github.com/ParmEd/ParmEd}, abstract = {Parameter/topology editor and molecular simulator. Contribute to ParmEd/ParmEd development by creating an
+      account on GitHub.}, urldate = {2020-04-03}, publisher = {GitHub}, year = {2020}, month = mar, }</citation>
+  </expand>
+</tool>
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/template_mmpbsa_mmgbsa.j2	Tue Apr 07 08:07:39 2020 -0400
@@ -0,0 +1,22 @@
+# Template for mmpbsa in Galaxy
+#  
+&general
+startframe={{ allparams.startframe }}, endframe={{ allparams.endframe }}, interval={{ allparams.interval }},
+verbose={{ allparams.verbose }}, keep_files={{ allparams.keep_files | int }}, strip_mask={{ allparams.strip_mask }}, use_sander={{ allparams.use_sander | int }}, entropy={{ allparams.entropy | int }}
+/
+{% if calcdetails.gbcalc.calctype == 'yes' %}
+&gb
+igb={{ calcdetails.gbcalc.igb }}, saltcon={{ calcdetails.gbcalc.saltcon }}
+/
+{% endif %}
+{% if calcdetails.pbcalc.calctype == 'yes' %}
+&pb
+istrng={{ calcdetails.pbcalc.istrng }}, fillratio={{ calcdetails.pbcalc.fillratio }}, inp={{ calcdetails.pbcalc.inp }},radiopt={{ calcdetails.pbcalc.radiopt }}
+/
+{% endif %}
+{% if calcdetails.decomposition.decomposition == 'yes' %}
+&decomp
+csv_format={{ calcdetails.decomposition.csv_format | int }}, dec_verbose={{ calcdetails.decomposition.dec_verbose }}, idecomp={{ calcdetails.decomposition.idecomp }}, 
+/
+{% endif %}
+
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/template_parmconv.j2	Tue Apr 07 08:07:39 2020 -0400
@@ -0,0 +1,14 @@
+# Template for parmconv in Galaxy
+{% if fmt == 'AMBER' %}
+parm {{ top_in }}
+{% elif fmt == 'GROMACS' %}
+gromber {{ top_in }} {{gro_in}}
+{% elif fmt == 'CHARMM' %}
+chamber {{ top_in }} {{gro_in}}
+{% else %}
+parm {{ top_in }}
+{% endif %}
+strip {{ stripmask }}
+summary
+outparm {{ prmtop_out }}
+quit
Binary file test-data/1err_desolvated_mini.nc has changed
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/JZ4.mol2	Tue Apr 07 08:07:39 2020 -0400
@@ -0,0 +1,52 @@
+@<TRIPOS>MOLECULE
+/data/dnb02/galaxy_db/files/009/501/dataset_9501918.dat
+ 22 22 0 0 0
+SMALL
+GASTEIGER
+
+@<TRIPOS>ATOM
+      1  C4         0.7939    1.3702    2.1983 C.3   167  JZ4167     -0.0650
+      2  C7         6.5984    0.4172    2.4451 C.ar  167  JZ4167     -0.0613
+      3  C8         7.3182    0.9119    1.3612 C.ar  167  JZ4167     -0.0583
+      4  C9         6.6461    1.3322    0.2147 C.ar  167  JZ4167     -0.0199
+      5  C10        5.2522    1.2617    0.1608 C.ar  167  JZ4167      0.1200
+      6  C11        5.2053    0.3427    2.3837 C.ar  167  JZ4167     -0.0551
+      7  C12        4.5084    0.7745    1.2426 C.ar  167  JZ4167     -0.0060
+      8  C13        3.0004    0.6682    1.1973 C.3   167  JZ4167     -0.0245
+      9  C14        2.3079    1.4796    2.2975 C.3   167  JZ4167     -0.0518
+     10  OAB        4.5987    1.6713   -0.9677 O.3   167  JZ4167     -0.5065
+     11 H           0.3197    1.9287    3.0114 H     167  JZ4167      0.0230
+     12 H           0.4705    0.3267    2.2700 H     167  JZ4167      0.0230
+     13 H           0.4322    1.7786    1.2494 H     167  JZ4167      0.0230
+     14 H           7.1195    0.0849    3.3395 H     167  JZ4167      0.0618
+     15 H           8.4028    0.9664    1.4088 H     167  JZ4167      0.0619
+     16 H           7.2222    1.7087   -0.6246 H     167  JZ4167      0.0654
+     17 H           4.6638   -0.0590    3.2368 H     167  JZ4167      0.0621
+     18 H           2.7296   -0.3918    1.2845 H     167  JZ4167      0.0314
+     19 H           2.6172    0.9976    0.2247 H     167  JZ4167      0.0314
+     20 H           2.6004    2.5342    2.2276 H     167  JZ4167      0.0266
+     21 H           2.6177    1.1288    3.2886 H     167  JZ4167      0.0266
+     22 H           5.2561    1.9626   -1.6199 H     167  JZ4167      0.2921
+@<TRIPOS>BOND
+     1     4     3   ar
+     2     4     5   ar
+     3     3     2   ar
+     4    10     5    1
+     5     5     7   ar
+     6     2     6   ar
+     7     7     6   ar
+     8     7     8    1
+     9     8     9    1
+    10     9     1    1
+    11     1    11    1
+    12     1    12    1
+    13     1    13    1
+    14     2    14    1
+    15     3    15    1
+    16     4    16    1
+    17     6    17    1
+    18     8    18    1
+    19     8    19    1
+    20     9    20    1
+    21     9    21    1
+    22    10    22    1
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/LigA.mol2	Tue Apr 07 08:07:39 2020 -0400
@@ -0,0 +1,61 @@
+@<TRIPOS>MOLECULE
+LigA
+24 24 1 0 0 
+SMALL
+USER_CHARGES
+
+
+@<TRIPOS>ATOM
+  1 C       49.2110    26.9920    85.5530 C.2   1 <1>  -0.3000 
+  2 H       49.1050    28.0330    85.7020 H     1 <1>   0.1500 
+  3 H       48.8320    26.6060    84.6410 H     1 <1>   0.1500 
+  4 C       49.8460    26.1960    86.4430 C.2   1 <1>  -0.1733 
+  5 C       50.0590    24.7460    86.2630 C.2   1 <1>   1.0500 
+  6 O       50.4810    24.0440    87.2160 O.co2 1 <1>  -0.9000 
+  7 O       49.8330    24.2110    85.1490 O.co2 1 <1>  -0.9000 
+  8 O       50.3730    26.8140    87.5890 O.3   1 <1>  -0.3567 
+  9 C       51.7280    27.3660    87.5930 C.3   1 <1>   0.3382 
+ 10 H       51.8840    27.9250    88.5040 H     1 <1>   0.0800 
+ 11 C       51.8170    28.2920    86.3980 C.2   1 <1>  -0.2882 
+ 12 H       51.3990    29.2560    86.5300 H     1 <1>   0.1500 
+ 13 C       52.1840    27.8630    85.1670 C.2   1 <1>  -0.2500 
+ 14 C       52.8190    26.5610    85.0450 C.2   1 <1>  -0.1500 
+ 15 H       53.0370    26.2220    84.0630 H     1 <1>   0.1500 
+ 16 C       53.1170    25.8090    86.1190 C.2   1 <1>  -0.2882 
+ 17 H       53.5700    24.8590    86.0130 H     1 <1>   0.1500 
+ 18 C       52.7610    26.1980    87.5410 C.3   1 <1>   0.3382 
+ 19 H       52.3530    25.3480    88.0710 H     1 <1>   0.0800 
+ 20 O       54.0020    26.6280    88.1730 O.3   1 <1>  -0.6800 
+ 21 H       54.4570    27.1880    87.5220 H     1 <1>   0.4000 
+ 22 C       51.9410    28.6780    83.9640 C.2   1 <1>   1.0500 
+ 23 O       51.9100    29.9280    84.0860 O.co2 1 <1>  -0.9000 
+ 24 O       51.8570    28.1570    82.8230 O.co2 1 <1>  -0.9000 
+@<TRIPOS>BOND
+  1   1   2  1   
+  2   1   3  1   
+  3   1   4  2   
+  4   4   5  1   
+  5   4   8  1   
+  6   5   6  ar  
+  7   5   7  ar  
+  8   8   9  1   
+  9   9  10  1   
+ 10   9  11  1   
+ 11   9  18  1   
+ 12  11  12  1   
+ 13  11  13  2   
+ 14  13  14  1   
+ 15  13  22  1   
+ 16  14  15  1   
+ 17  14  16  2   
+ 18  16  17  1   
+ 19  16  18  1   
+ 20  18  19  1   
+ 21  18  20  1   
+ 22  20  21  1   
+ 23  22  23  ar  
+ 24  22  24  ar  
+@<TRIPOS>SUBSTRUCTURE
+  1 ****  13 GROUP 4 **** **** 0
+
+# MOE 2016.08 (io_trps.svl 2016.04)
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/LigA.pdb	Tue Apr 07 08:07:39 2020 -0400
@@ -0,0 +1,26 @@
+CRYST1    0.000    0.000    0.000  90.00  90.00  90.00 P 1           1
+ATOM      1  C   <1> X   1      49.211  26.992  85.553  0.00  0.00            
+ATOM      2  H   <1> X   1      49.105  28.033  85.702  0.00  0.00            
+ATOM      3  H   <1> X   1      48.832  26.606  84.641  0.00  0.00            
+ATOM      4  C   <1> X   1      49.846  26.196  86.443  0.00  0.00            
+ATOM      5  C   <1> X   1      50.059  24.746  86.263  0.00  0.00            
+ATOM      6  O   <1> X   1      50.481  24.044  87.216  0.00  0.00            
+ATOM      7  O   <1> X   1      49.833  24.211  85.149  0.00  0.00            
+ATOM      8  O   <1> X   1      50.373  26.814  87.589  0.00  0.00            
+ATOM      9  C   <1> X   1      51.728  27.366  87.593  0.00  0.00            
+ATOM     10  H   <1> X   1      51.884  27.925  88.504  0.00  0.00            
+ATOM     11  C   <1> X   1      51.817  28.292  86.398  0.00  0.00            
+ATOM     12  H   <1> X   1      51.399  29.256  86.530  0.00  0.00            
+ATOM     13  C   <1> X   1      52.184  27.863  85.167  0.00  0.00            
+ATOM     14  C   <1> X   1      52.819  26.561  85.045  0.00  0.00            
+ATOM     15  H   <1> X   1      53.037  26.222  84.063  0.00  0.00            
+ATOM     16  C   <1> X   1      53.117  25.809  86.119  0.00  0.00            
+ATOM     17  H   <1> X   1      53.570  24.859  86.013  0.00  0.00            
+ATOM     18  C   <1> X   1      52.761  26.198  87.541  0.00  0.00            
+ATOM     19  H   <1> X   1      52.353  25.348  88.071  0.00  0.00            
+ATOM     20  O   <1> X   1      54.002  26.628  88.173  0.00  0.00            
+ATOM     21  H   <1> X   1      54.457  27.188  87.522  0.00  0.00            
+ATOM     22  C   <1> X   1      51.941  28.678  83.964  0.00  0.00            
+ATOM     23  O   <1> X   1      51.910  29.928  84.086  0.00  0.00            
+ATOM     24  O   <1> X   1      51.857  28.157  82.823  0.00  0.00            
+END
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/LigA_output.mol2	Tue Apr 07 08:07:39 2020 -0400
@@ -0,0 +1,59 @@
+@<TRIPOS>MOLECULE
+MOL
+   24    24     1     0     0
+SMALL
+bcc
+
+
+@<TRIPOS>ATOM
+      1 C           49.2110    26.9920    85.5530 c2         1 MOL      -0.311000
+      2 H           49.1050    28.0330    85.7020 ha         1 MOL       0.109500
+      3 H1          48.8320    26.6060    84.6410 ha         1 MOL       0.109500
+      4 C1          49.8460    26.1960    86.4430 ce         1 MOL       0.022900
+      5 C2          50.0590    24.7460    86.2630 ce         1 MOL       0.384200
+      6 O           50.4810    24.0440    87.2160 o          1 MOL      -0.575500
+      7 O1          49.8330    24.2110    85.1490 o          1 MOL      -0.575500
+      8 O2          50.3730    26.8140    87.5890 os         1 MOL      -0.351900
+      9 C3          51.7280    27.3660    87.5930 c3         1 MOL       0.157300
+     10 H2          51.8840    27.9250    88.5040 h1         1 MOL       0.051700
+     11 C4          51.8170    28.2920    86.3980 c2         1 MOL      -0.174200
+     12 H3          51.3990    29.2560    86.5300 ha         1 MOL       0.141000
+     13 C5          52.1840    27.8630    85.1670 ce         1 MOL      -0.149200
+     14 C6          52.8190    26.5610    85.0450 ce         1 MOL      -0.081000
+     15 H4          53.0370    26.2220    84.0630 ha         1 MOL       0.142000
+     16 C7          53.1170    25.8090    86.1190 c2         1 MOL      -0.248200
+     17 H5          53.5700    24.8590    86.0130 ha         1 MOL       0.104000
+     18 C8          52.7610    26.1980    87.5410 c3         1 MOL       0.131300
+     19 H6          52.3530    25.3480    88.0710 h1         1 MOL       0.151700
+     20 O3          54.0020    26.6280    88.1730 oh         1 MOL      -0.611800
+     21 H7          54.4570    27.1880    87.5220 ho         1 MOL       0.374000
+     22 C9          51.9410    28.6780    83.9640 ce         1 MOL       0.376200
+     23 O4          51.9100    29.9280    84.0860 o          1 MOL      -0.587000
+     24 O5          51.8570    28.1570    82.8230 o          1 MOL      -0.587000
+@<TRIPOS>BOND
+     1     1     2 1   
+     2     1     3 1   
+     3     1     4 2   
+     4     4     5 1   
+     5     4     8 1   
+     6     5     6 2   
+     7     5     7 1   
+     8     8     9 1   
+     9     9    10 1   
+    10     9    11 1   
+    11     9    18 1   
+    12    11    12 1   
+    13    11    13 2   
+    14    13    14 1   
+    15    13    22 1   
+    16    14    15 1   
+    17    14    16 2   
+    18    16    17 1   
+    19    16    18 1   
+    20    18    19 1   
+    21    18    20 1   
+    22    20    21 1   
+    23    22    23 2   
+    24    22    24 1   
+@<TRIPOS>SUBSTRUCTURE
+     1 MOL         1 TEMP              0 ****  ****    0 ROOT
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/LigA_output.pdb	Tue Apr 07 08:07:39 2020 -0400
@@ -0,0 +1,24 @@
+ATOM      1  C   MOL     1      49.211  26.992  85.553  1.00  0.00           C
+ATOM      2  H   MOL     1      49.105  28.033  85.702  1.00  0.00           H
+ATOM      3  H1  MOL     1      48.832  26.606  84.641  1.00  0.00           H
+ATOM      4  C1  MOL     1      49.846  26.196  86.443  1.00  0.00           C
+ATOM      5  C2  MOL     1      50.059  24.746  86.263  1.00  0.00           C
+ATOM      6  O   MOL     1      50.481  24.044  87.216  1.00  0.00           O
+ATOM      7  O1  MOL     1      49.833  24.211  85.149  1.00  0.00           O
+ATOM      8  O2  MOL     1      50.373  26.814  87.589  1.00  0.00           O
+ATOM      9  C3  MOL     1      51.728  27.366  87.593  1.00  0.00           C
+ATOM     10  H2  MOL     1      51.884  27.925  88.504  1.00  0.00           H
+ATOM     11  C4  MOL     1      51.817  28.292  86.398  1.00  0.00           C
+ATOM     12  H3  MOL     1      51.399  29.256  86.530  1.00  0.00           H
+ATOM     13  C5  MOL     1      52.184  27.863  85.167  1.00  0.00           C
+ATOM     14  C6  MOL     1      52.819  26.561  85.045  1.00  0.00           C
+ATOM     15  H4  MOL     1      53.037  26.222  84.063  1.00  0.00           H
+ATOM     16  C7  MOL     1      53.117  25.809  86.119  1.00  0.00           C
+ATOM     17  H5  MOL     1      53.570  24.859  86.013  1.00  0.00           H
+ATOM     18  C8  MOL     1      52.761  26.198  87.541  1.00  0.00           C
+ATOM     19  H6  MOL     1      52.353  25.348  88.071  1.00  0.00           H
+ATOM     20  O3  MOL     1      54.002  26.628  88.173  1.00  0.00           O
+ATOM     21  H7  MOL     1      54.457  27.188  87.522  1.00  0.00           H
+ATOM     22  C9  MOL     1      51.941  28.678  83.964  1.00  0.00           C
+ATOM     23  O4  MOL     1      51.910  29.928  84.086  1.00  0.00           O
+ATOM     24  O5  MOL     1      51.857  28.157  82.823  1.00  0.00           O
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/LigA_output.txt	Tue Apr 07 08:07:39 2020 -0400
@@ -0,0 +1,21 @@
+Remark line goes here
+MASS
+
+BOND
+
+ANGLE
+
+DIHE
+
+IMPROPER
+c2-ha-c2-ha         1.1          180.0         2.0          Using the default value
+c2-c2-c2-os         1.1          180.0         2.0          Using the default value
+c2-o -c2-o          1.1          180.0         2.0          Using the default value
+c2-c3-c2-ha         1.1          180.0         2.0          Using the default value
+c2-c2-c2-c2         1.1          180.0         2.0          Using the default value
+c2-c2-c2-ha         1.1          180.0         2.0          Using the default value
+
+NONBON
+
+
+
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/LigA_prmchk.mol2	Tue Apr 07 08:07:39 2020 -0400
@@ -0,0 +1,59 @@
+@<TRIPOS>MOLECULE
+MOL
+   24    24     1     0     0
+SMALL
+bcc
+
+
+@<TRIPOS>ATOM
+      1 C           49.2110    26.9920    85.5530 c2         1 MOL      -0.412000
+      2 H           49.1050    28.0330    85.7020 ha         1 MOL       0.190500
+      3 H1          48.8320    26.6060    84.6410 ha         1 MOL       0.190500
+      4 C1          49.8460    26.1960    86.4430 c2         1 MOL       0.290000
+      5 C2          50.0590    24.7460    86.2630 c2         1 MOL       0.448000
+      6 O           50.4810    24.0440    87.2160 o          1 MOL      -0.224000
+      7 O1          49.8330    24.2110    85.1490 o          1 MOL      -0.224000
+      8 O2          50.3730    26.8140    87.5890 os         1 MOL      -0.260000
+      9 C3          51.7280    27.3660    87.5930 c3         1 MOL      -0.040000
+     10 H2          51.8840    27.9250    88.5040 h1         1 MOL       0.169000
+     11 C4          51.8170    28.2920    86.3980 c2         1 MOL      -0.190000
+     12 H3          51.3990    29.2560    86.5300 ha         1 MOL       0.188000
+     13 C5          52.1840    27.8630    85.1670 c2         1 MOL       0.171000
+     14 C6          52.8190    26.5610    85.0450 c2         1 MOL      -0.190000
+     15 H4          53.0370    26.2220    84.0630 ha         1 MOL       0.188000
+     16 C7          53.1170    25.8090    86.1190 c2         1 MOL      -0.040000
+     17 H5          53.5700    24.8590    86.0130 ha         1 MOL       0.169000
+     18 C8          52.7610    26.1980    87.5410 c3         1 MOL      -0.003000
+     19 H6          52.3530    25.3480    88.0710 h1         1 MOL       0.221000
+     20 O3          54.0020    26.6280    88.1730 oh         1 MOL      -0.280000
+     21 H7          54.4570    27.1880    87.5220 ho         1 MOL       0.215000
+     22 C9          51.9410    28.6780    83.9640 c2         1 MOL       0.366000
+     23 O4          51.9100    29.9280    84.0860 o          1 MOL      -0.472500
+     24 O5          51.8570    28.1570    82.8230 o          1 MOL      -0.472500
+@<TRIPOS>BOND
+     1     1     2 1   
+     2     1     3 1   
+     3     1     4 1   
+     4     4     5 1   
+     5     4     8 1   
+     6     5     6 1   
+     7     5     7 1   
+     8     8     9 1   
+     9     9    10 1   
+    10     9    11 1   
+    11     9    18 1   
+    12    11    12 1   
+    13    11    13 1   
+    14    13    14 1   
+    15    13    22 1   
+    16    14    15 1   
+    17    14    16 1   
+    18    16    17 1   
+    19    16    18 1   
+    20    18    19 1   
+    21    18    20 1   
+    22    20    21 1   
+    23    22    23 1   
+    24    22    24 1   
+@<TRIPOS>SUBSTRUCTURE
+     1 MOL         1 TEMP              0 ****  ****    0 ROOT
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/base_GMX.gro	Tue Apr 07 08:07:39 2020 -0400
@@ -0,0 +1,25 @@
+base6_GMX.gro created by acpype (v: 2018-04-24T22:34:57UTC) on Tue Jun 11 14:15:01 2019
+ 22
+    1  JZ4   C4    1   0.079   0.137   0.220
+    1  JZ4   C7    2   0.660   0.042   0.244
+    1  JZ4   C8    3   0.732   0.091   0.136
+    1  JZ4   C9    4   0.665   0.133   0.022
+    1  JZ4  C10    5   0.525   0.126   0.016
+    1  JZ4  C11    6   0.521   0.034   0.238
+    1  JZ4  C12    7   0.451   0.077   0.124
+    1  JZ4  C13    8   0.300   0.067   0.120
+    1  JZ4  C14    9   0.231   0.148   0.230
+    1  JZ4  OAB   10   0.460   0.167  -0.097
+    1  JZ4    H   11   0.032   0.193   0.301
+    1  JZ4   H1   12   0.047   0.033   0.227
+    1  JZ4   H2   13   0.043   0.178   0.125
+    1  JZ4   H3   14   0.712   0.009   0.334
+    1  JZ4   H4   15   0.840   0.097   0.141
+    1  JZ4   H5   16   0.722   0.171  -0.062
+    1  JZ4   H6   17   0.466  -0.006   0.324
+    1  JZ4   H7   18   0.273  -0.039   0.128
+    1  JZ4   H8   19   0.262   0.100   0.023
+    1  JZ4   H9   20   0.260   0.253   0.223
+    1  JZ4  H10   21   0.262   0.113   0.329
+    1  JZ4  H11   22   0.526   0.196  -0.162
+   16.16600     5.85200     9.92000
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/base_GMX.itp	Tue Apr 07 08:07:39 2020 -0400
@@ -0,0 +1,218 @@
+; base_GMX.itp created by acpype (v: 2019-03-22T14:36:00UTC) on Fri May 31 15:21:44 2019
+
+[ atomtypes ]
+;name   bond_type     mass     charge   ptype   sigma         epsilon       Amb
+ c3       c3          0.00000  0.00000   A     3.39967e-01   4.57730e-01 ; 1.91  0.1094
+ ca       ca          0.00000  0.00000   A     3.39967e-01   3.59824e-01 ; 1.91  0.0860
+ oh       oh          0.00000  0.00000   A     3.06647e-01   8.80314e-01 ; 1.72  0.2104
+ hc       hc          0.00000  0.00000   A     2.64953e-01   6.56888e-02 ; 1.49  0.0157
+ ha       ha          0.00000  0.00000   A     2.59964e-01   6.27600e-02 ; 1.46  0.0150
+ ho       ho          0.00000  0.00000   A     0.00000e+00   0.00000e+00 ; 0.00  0.0000
+
+[ moleculetype ]
+;name            nrexcl
+ base             3
+
+[ atoms ]
+;   nr  type  resi  res  atom  cgnr     charge      mass       ; qtot   bond_type
+     1   c3     1   JZ4    C4    1    -0.093100     12.01000 ; qtot -0.093
+     2   ca     1   JZ4    C7    2    -0.162000     12.01000 ; qtot -0.255
+     3   ca     1   JZ4    C8    3    -0.095000     12.01000 ; qtot -0.350
+     4   ca     1   JZ4    C9    4    -0.211000     12.01000 ; qtot -0.561
+     5   ca     1   JZ4   C10    5     0.124100     12.01000 ; qtot -0.437
+     6   ca     1   JZ4   C11    6    -0.099000     12.01000 ; qtot -0.536
+     7   ca     1   JZ4   C12    7    -0.098300     12.01000 ; qtot -0.634
+     8   c3     1   JZ4   C13    8    -0.032100     12.01000 ; qtot -0.666
+     9   c3     1   JZ4   C14    9    -0.075400     12.01000 ; qtot -0.742
+    10   oh     1   JZ4   OAB   10    -0.500101     16.00000 ; qtot -1.242
+    11   hc     1   JZ4     H   11     0.032700      1.00800 ; qtot -1.209
+    12   hc     1   JZ4    H1   12     0.032700      1.00800 ; qtot -1.177
+    13   hc     1   JZ4    H2   13     0.032700      1.00800 ; qtot -1.144
+    14   ha     1   JZ4    H3   14     0.133000      1.00800 ; qtot -1.011
+    15   ha     1   JZ4    H4   15     0.132000      1.00800 ; qtot -0.879
+    16   ha     1   JZ4    H5   16     0.132000      1.00800 ; qtot -0.747
+    17   ha     1   JZ4    H6   17     0.134000      1.00800 ; qtot -0.613
+    18   hc     1   JZ4    H7   18     0.055700      1.00800 ; qtot -0.557
+    19   hc     1   JZ4    H8   19     0.055700      1.00800 ; qtot -0.501
+    20   hc     1   JZ4    H9   20     0.041700      1.00800 ; qtot -0.460
+    21   hc     1   JZ4   H10   21     0.041700      1.00800 ; qtot -0.418
+    22   ho     1   JZ4   H11   22     0.418000      1.00800 ; qtot -0.000
+
+[ bonds ]
+;   ai     aj funct   r             k
+     1      9   1    1.5375e-01    2.5179e+05 ;     C4 - C14   
+     1     11   1    1.0969e-01    2.7665e+05 ;     C4 - H     
+     1     12   1    1.0969e-01    2.7665e+05 ;     C4 - H1    
+     1     13   1    1.0969e-01    2.7665e+05 ;     C4 - H2    
+     2      3   1    1.3984e-01    3.8585e+05 ;     C7 - C8    
+     2      6   1    1.3984e-01    3.8585e+05 ;     C7 - C11   
+     2     14   1    1.0860e-01    2.8937e+05 ;     C7 - H3    
+     3      4   1    1.3984e-01    3.8585e+05 ;     C8 - C9    
+     3     15   1    1.0860e-01    2.8937e+05 ;     C8 - H4    
+     4      5   1    1.3984e-01    3.8585e+05 ;     C9 - C10   
+     4     16   1    1.0860e-01    2.8937e+05 ;     C9 - H5    
+     5      7   1    1.3984e-01    3.8585e+05 ;    C10 - C12   
+     5     10   1    1.3637e-01    3.2133e+05 ;    C10 - OAB   
+     6      7   1    1.3984e-01    3.8585e+05 ;    C11 - C12   
+     6     17   1    1.0860e-01    2.8937e+05 ;    C11 - H6    
+     7      8   1    1.5156e-01    2.6861e+05 ;    C12 - C13   
+     8      9   1    1.5375e-01    2.5179e+05 ;    C13 - C14   
+     8     18   1    1.0969e-01    2.7665e+05 ;    C13 - H7    
+     8     19   1    1.0969e-01    2.7665e+05 ;    C13 - H8    
+     9     20   1    1.0969e-01    2.7665e+05 ;    C14 - H9    
+     9     21   1    1.0969e-01    2.7665e+05 ;    C14 - H10   
+    10     22   1    9.7300e-02    3.1079e+05 ;    OAB - H11   
+
+[ pairs ]
+;   ai     aj    funct
+     1      7      1 ;     C4 - C12   
+     1     18      1 ;     C4 - H7    
+     1     19      1 ;     C4 - H8    
+     2      5      1 ;     C7 - C10   
+     2      8      1 ;     C7 - C13   
+     2     16      1 ;     C7 - H5    
+     3      7      1 ;     C8 - C12   
+     3     10      1 ;     C8 - OAB   
+     3     17      1 ;     C8 - H6    
+     4      6      1 ;     C9 - C11   
+     4      8      1 ;     C9 - C13   
+     4     14      1 ;     C9 - H3    
+     4     22      1 ;     C9 - H11   
+     5      9      1 ;    C10 - C14   
+     5     15      1 ;    C10 - H4    
+     5     17      1 ;    C10 - H6    
+     5     18      1 ;    C10 - H7    
+     5     19      1 ;    C10 - H8    
+     6      9      1 ;    C11 - C14   
+     6     10      1 ;    C11 - OAB   
+     6     15      1 ;    C11 - H4    
+     6     18      1 ;    C11 - H7    
+     6     19      1 ;    C11 - H8    
+     7     14      1 ;    C12 - H3    
+     7     16      1 ;    C12 - H5    
+     7     20      1 ;    C12 - H9    
+     7     21      1 ;    C12 - H10   
+     7     22      1 ;    C12 - H11   
+     8     10      1 ;    C13 - OAB   
+     8     17      1 ;    C13 - H6    
+    10     16      1 ;    OAB - H5    
+    11      8      1 ;      H - C13   
+    11     20      1 ;      H - H9    
+    11     21      1 ;      H - H10   
+    12      8      1 ;     H1 - C13   
+    12     20      1 ;     H1 - H9    
+    12     21      1 ;     H1 - H10   
+    13      8      1 ;     H2 - C13   
+    13     20      1 ;     H2 - H9    
+    13     21      1 ;     H2 - H10   
+    14     15      1 ;     H3 - H4    
+    14     17      1 ;     H3 - H6    
+    15     16      1 ;     H4 - H5    
+    18     20      1 ;     H7 - H9    
+    18     21      1 ;     H7 - H10   
+    19     20      1 ;     H8 - H9    
+    19     21      1 ;     H8 - H10   
+
+[ angles ]
+;   ai     aj     ak    funct   theta         cth
+     1      9      8      1    1.1151e+02    5.2635e+02 ;     C4 - C14    - C13   
+     1      9     20      1    1.0980e+02    3.8744e+02 ;     C4 - C14    - H9    
+     1      9     21      1    1.0980e+02    3.8744e+02 ;     C4 - C14    - H10   
+     2      3      4      1    1.2002e+02    5.5731e+02 ;     C7 - C8     - C9    
+     2      3     15      1    1.1988e+02    4.0334e+02 ;     C7 - C8     - H4    
+     2      6      7      1    1.2002e+02    5.5731e+02 ;     C7 - C11    - C12   
+     2      6     17      1    1.1988e+02    4.0334e+02 ;     C7 - C11    - H6    
+     3      2      6      1    1.2002e+02    5.5731e+02 ;     C8 - C7     - C11   
+     3      2     14      1    1.1988e+02    4.0334e+02 ;     C8 - C7     - H3    
+     3      4      5      1    1.2002e+02    5.5731e+02 ;     C8 - C9     - C10   
+     3      4     16      1    1.1988e+02    4.0334e+02 ;     C8 - C9     - H5    
+     4      3     15      1    1.1988e+02    4.0334e+02 ;     C9 - C8     - H4    
+     4      5      7      1    1.2002e+02    5.5731e+02 ;     C9 - C10    - C12   
+     4      5     10      1    1.1990e+02    5.8158e+02 ;     C9 - C10    - OAB   
+     5      4     16      1    1.1988e+02    4.0334e+02 ;    C10 - C9     - H5    
+     5      7      6      1    1.2002e+02    5.5731e+02 ;    C10 - C12    - C11   
+     5      7      8      1    1.2077e+02    5.3137e+02 ;    C10 - C12    - C13   
+     5     10     22      1    1.0858e+02    4.1003e+02 ;    C10 - OAB    - H11   
+     6      2     14      1    1.1988e+02    4.0334e+02 ;    C11 - C7     - H3    
+     6      7      8      1    1.2077e+02    5.3137e+02 ;    C11 - C12    - C13   
+     7      5     10      1    1.1990e+02    5.8158e+02 ;    C12 - C10    - OAB   
+     7      6     17      1    1.1988e+02    4.0334e+02 ;    C12 - C11    - H6    
+     7      8      9      1    1.1207e+02    5.2802e+02 ;    C12 - C13    - C14   
+     7      8     18      1    1.1047e+02    3.9162e+02 ;    C12 - C13    - H7    
+     7      8     19      1    1.1047e+02    3.9162e+02 ;    C12 - C13    - H8    
+     8      9     20      1    1.0980e+02    3.8744e+02 ;    C13 - C14    - H9    
+     8      9     21      1    1.0980e+02    3.8744e+02 ;    C13 - C14    - H10   
+     9      1     11      1    1.0980e+02    3.8744e+02 ;    C14 - C4     - H     
+     9      1     12      1    1.0980e+02    3.8744e+02 ;    C14 - C4     - H1    
+     9      1     13      1    1.0980e+02    3.8744e+02 ;    C14 - C4     - H2    
+     9      8     18      1    1.0980e+02    3.8744e+02 ;    C14 - C13    - H7    
+     9      8     19      1    1.0980e+02    3.8744e+02 ;    C14 - C13    - H8    
+    11      1     12      1    1.0758e+02    3.2970e+02 ;      H - C4     - H1    
+    11      1     13      1    1.0758e+02    3.2970e+02 ;      H - C4     - H2    
+    12      1     13      1    1.0758e+02    3.2970e+02 ;     H1 - C4     - H2    
+    18      8     19      1    1.0758e+02    3.2970e+02 ;     H7 - C13    - H8    
+    20      9     21      1    1.0758e+02    3.2970e+02 ;     H9 - C14    - H10   
+
+[ dihedrals ] ; propers
+; for gromacs 4.5 or higher, using funct 9
+;    i      j      k      l   func   phase     kd      pn
+     1      9      8      7      9     0.00   0.65084   3 ;     C4-   C14-   C13-   C12
+     1      9      8     18      9     0.00   0.66944   3 ;     C4-   C14-   C13-    H7
+     1      9      8     19      9     0.00   0.66944   3 ;     C4-   C14-   C13-    H8
+     2      3      4      5      9   180.00  15.16700   2 ;     C7-    C8-    C9-   C10
+     2      3      4     16      9   180.00  15.16700   2 ;     C7-    C8-    C9-    H5
+     2      6      7      5      9   180.00  15.16700   2 ;     C7-   C11-   C12-   C10
+     2      6      7      8      9   180.00  15.16700   2 ;     C7-   C11-   C12-   C13
+     3      2      6      7      9   180.00  15.16700   2 ;     C8-    C7-   C11-   C12
+     3      2      6     17      9   180.00  15.16700   2 ;     C8-    C7-   C11-    H6
+     3      4      5      7      9   180.00  15.16700   2 ;     C8-    C9-   C10-   C12
+     3      4      5     10      9   180.00  15.16700   2 ;     C8-    C9-   C10-   OAB
+     4      3      2      6      9   180.00  15.16700   2 ;     C9-    C8-    C7-   C11
+     4      3      2     14      9   180.00  15.16700   2 ;     C9-    C8-    C7-    H3
+     4      5      7      6      9   180.00  15.16700   2 ;     C9-   C10-   C12-   C11
+     4      5      7      8      9   180.00  15.16700   2 ;     C9-   C10-   C12-   C13
+     4      5     10     22      9   180.00   3.76560   2 ;     C9-   C10-   OAB-   H11
+     5      4      3     15      9   180.00  15.16700   2 ;    C10-    C9-    C8-    H4
+     5      7      6     17      9   180.00  15.16700   2 ;    C10-   C12-   C11-    H6
+     5      7      8      9      9     0.00   0.00000   0 ;    C10-   C12-   C13-   C14
+     5      7      8     18      9     0.00   0.00000   0 ;    C10-   C12-   C13-    H7
+     5      7      8     19      9     0.00   0.00000   0 ;    C10-   C12-   C13-    H8
+     6      2      3     15      9   180.00  15.16700   2 ;    C11-    C7-    C8-    H4
+     6      7      5     10      9   180.00  15.16700   2 ;    C11-   C12-   C10-   OAB
+     6      7      8      9      9     0.00   0.00000   0 ;    C11-   C12-   C13-   C14
+     6      7      8     18      9     0.00   0.00000   0 ;    C11-   C12-   C13-    H7
+     6      7      8     19      9     0.00   0.00000   0 ;    C11-   C12-   C13-    H8
+     7      5      4     16      9   180.00  15.16700   2 ;    C12-   C10-    C9-    H5
+     7      5     10     22      9   180.00   3.76560   2 ;    C12-   C10-   OAB-   H11
+     7      6      2     14      9   180.00  15.16700   2 ;    C12-   C11-    C7-    H3
+     7      8      9     20      9     0.00   0.65084   3 ;    C12-   C13-   C14-    H9
+     7      8      9     21      9     0.00   0.65084   3 ;    C12-   C13-   C14-   H10
+     8      7      5     10      9   180.00  15.16700   2 ;    C13-   C12-   C10-   OAB
+     8      7      6     17      9   180.00  15.16700   2 ;    C13-   C12-   C11-    H6
+    10      5      4     16      9   180.00  15.16700   2 ;    OAB-   C10-    C9-    H5
+    11      1      9      8      9     0.00   0.66944   3 ;      H-    C4-   C14-   C13
+    11      1      9     20      9     0.00   0.62760   3 ;      H-    C4-   C14-    H9
+    11      1      9     21      9     0.00   0.62760   3 ;      H-    C4-   C14-   H10
+    12      1      9      8      9     0.00   0.66944   3 ;     H1-    C4-   C14-   C13
+    12      1      9     20      9     0.00   0.62760   3 ;     H1-    C4-   C14-    H9
+    12      1      9     21      9     0.00   0.62760   3 ;     H1-    C4-   C14-   H10
+    13      1      9      8      9     0.00   0.66944   3 ;     H2-    C4-   C14-   C13
+    13      1      9     20      9     0.00   0.62760   3 ;     H2-    C4-   C14-    H9
+    13      1      9     21      9     0.00   0.62760   3 ;     H2-    C4-   C14-   H10
+    14      2      3     15      9   180.00  15.16700   2 ;     H3-    C7-    C8-    H4
+    14      2      6     17      9   180.00  15.16700   2 ;     H3-    C7-   C11-    H6
+    15      3      4     16      9   180.00  15.16700   2 ;     H4-    C8-    C9-    H5
+    18      8      9     20      9     0.00   0.62760   3 ;     H7-   C13-   C14-    H9
+    18      8      9     21      9     0.00   0.62760   3 ;     H7-   C13-   C14-   H10
+    19      8      9     20      9     0.00   0.62760   3 ;     H8-   C13-   C14-    H9
+    19      8      9     21      9     0.00   0.62760   3 ;     H8-   C13-   C14-   H10
+
+[ dihedrals ] ; impropers
+; treated as propers in GROMACS to use correct AMBER analytical function
+;    i      j      k      l   func   phase     kd      pn
+     2      4      3     15      4   180.00   4.60240   2 ;     C7-    C9-    C8-    H4
+     2      7      6     17      4   180.00   4.60240   2 ;     C7-   C12-   C11-    H6
+     3      5      4     16      4   180.00   4.60240   2 ;     C8-   C10-    C9-    H5
+     3      6      2     14      4   180.00   4.60240   2 ;     C8-   C11-    C7-    H3
+     4      7      5     10      4   180.00   4.60240   2 ;     C9-   C12-   C10-   OAB
+     5      6      7      8      4   180.00   4.60240   2 ;    C10-   C11-   C12-   C13
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/complex.prmtop	Tue Apr 07 08:07:39 2020 -0400
@@ -0,0 +1,19476 @@
+%VERSION  VERSION_STAMP = V0001.000  DATE = 10/09/09  16:22:47                  
+%FLAG TITLE                                                                     
+%FORMAT(20a4)                                                                   
+                                                                                
+%FLAG POINTERS                                                                  
+%FORMAT(10I8)                                                                   
+    3941      15    1991    1991    4536    2694    8432    6711       0       0
+   21774     241    1991    2694    6711      59     119      51      42       0
+       0       0       0       0       0       0       0       0      61       0
+       0
+%FLAG ATOM_NAME                                                                 
+%FORMAT(20a4)                                                                   
+N   H1  H2  H3  CA  HA  CB  HB1 HB2 HB3 C   O   N   H   CA  HA  CB  HB2 HB3 CG  
+HG  CD1 HD11HD12HD13CD2 HD21HD22HD23C   O   N   H   CA  HA  CB  HB2 HB3 OG  HG  
+C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13CD2 HD21HD22HD23C   
+O   N   H   CA  HA  CB  HB  CG2 HG21HG22HG23OG1 HG1 C   O   N   H   CA  HA  CB  
+HB1 HB2 HB3 C   O   N   H   CA  HA  CB  HB2 HB3 CG  OD1 OD2 C   O   N   H   CA  
+HA  CB  HB2 HB3 CG  HG2 HG3 CD  OE1 NE2 HE21HE22C   O   N   H   CA  HA  CB  HB2 
+HB3 CG  HG2 HG3 SD  CE  HE1 HE2 HE3 C   O   N   H   CA  HA  CB  HB  CG1 HG11HG12
+HG13CG2 HG21HG22HG23C   O   N   H   CA  HA  CB  HB2 HB3 OG  HG  C   O   N   H   
+CA  HA  CB  HB1 HB2 HB3 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12
+HD13CD2 HD21HD22HD23C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13
+CD2 HD21HD22HD23C   O   N   H   CA  HA  CB  HB2 HB3 CG  OD1 OD2 C   O   N   H   
+CA  HA  CB  HB1 HB2 HB3 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 CD  OE1 
+OE2 C   O   N   CD  HD2 HD3 CG  HG2 HG3 CB  HB2 HB3 CA  HA  C   O   N   CD  HD2 
+HD3 CG  HG2 HG3 CB  HB2 HB3 CA  HA  C   O   N   H   CA  HA  CB  HB  CG2 HG21HG22
+HG23CG1 HG12HG13CD1 HD11HD12HD13C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 
+HD11HD12HD13CD2 HD21HD22HD23C   O   N   H   CA  HA  CB  HB2 HB3 CG  CD1 HD1 CE1 
+HE1 CZ  OH  HH  CE2 HE2 CD2 HD2 C   O   N   H   CA  HA  CB  HB2 HB3 OG  HG  C   
+O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 CD  OE1 OE2 C   O   N   H   CA  HA  
+CB  HB2 HB3 CG  CD1 HD1 CE1 HE1 CZ  OH  HH  CE2 HE2 CD2 HD2 C   O   N   H   CA  
+HA  CB  HB2 HB3 CG  OD1 OD2 C   O   N   CD  HD2 HD3 CG  HG2 HG3 CB  HB2 HB3 CA  
+HA  C   O   N   H   CA  HA  CB  HB  CG2 HG21HG22HG23OG1 HG1 C   O   N   H   CA  
+HA  CB  HB2 HB3 CG  HG2 HG3 CD  HD2 HD3 NE  HE  CZ  NH1 HH11HH12NH2 HH21HH22C   
+O   N   CD  HD2 HD3 CG  HG2 HG3 CB  HB2 HB3 CA  HA  C   O   N   H   CA  HA  CB  
+HB2 HB3 CG  CD1 HD1 CE1 HE1 CZ  HZ  CE2 HE2 CD2 HD2 C   O   N   H   CA  HA  CB  
+HB2 HB3 OG  HG  C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 CD  OE1 OE2 C   
+O   N   H   CA  HA  CB  HB1 HB2 HB3 C   O   N   H   CA  HA  CB  HB2 HB3 OG  HG  
+C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 SD  CE  HE1 HE2 HE3 C   O   N   
+H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 SD  CE  HE1 HE2 HE3 C   O   N   H   CA  HA2 
+HA3 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13CD2 HD21HD22HD23
+C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13CD2 HD21HD22HD23C   
+O   N   H   CA  HA  CB  HB  CG2 HG21HG22HG23OG1 HG1 C   O   N   H   CA  HA  CB  
+HB2 HB3 CG  OD1 ND2 HD21HD22C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11
+HD12HD13CD2 HD21HD22HD23C   O   N   H   CA  HA  CB  HB1 HB2 HB3 C   O   N   H   
+CA  HA  CB  HB2 HB3 CG  OD1 OD2 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 
+CD  HD2 HD3 NE  HE  CZ  NH1 HH11HH12NH2 HH21HH22C   O   N   H   CA  HA  CB  HB2 
+HB3 CG  HG2 HG3 CD  OE1 OE2 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11
+HD12HD13CD2 HD21HD22HD23C   O   N   H   CA  HA  CB  HB  CG1 HG11HG12HG13CG2 HG21
+HG22HG23C   O   N   H   CA  HA  CB  HB2 HB3 CG  ND1 CE1 HE1 NE2 HE2 CD2 HD2 C   
+O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 SD  CE  HE1 HE2 HE3 C   O   N   H   
+CA  HA  CB  HB  CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C   O   N   H   CA  
+HA  CB  HB2 HB3 CG  OD1 ND2 HD21HD22C   O   N   H   CA  HA  CB  HB2 HB3 CG  CD1 
+HD1 NE1 HE1 CE2 CZ2 HZ2 CH2 HH2 CZ3 HZ3 CE3 HE3 CD2 C   O   N   H   CA  HA  CB  
+HB1 HB2 HB3 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 CD  HD2 HD3 CE  HE2 
+HE3 NZ  HZ1 HZ2 HZ3 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 CD  HD2 HD3 
+NE  HE  CZ  NH1 HH11HH12NH2 HH21HH22C   O   N   H   CA  HA  CB  HB  CG1 HG11HG12
+HG13CG2 HG21HG22HG23C   O   N   CD  HD2 HD3 CG  HG2 HG3 CB  HB2 HB3 CA  HA  C   
+O   N   H   CA  HA2 HA3 C   O   N   H   CA  HA  CB  HB2 HB3 CG  CD1 HD1 CE1 HE1 
+CZ  HZ  CE2 HE2 CD2 HD2 C   O   N   H   CA  HA  CB  HB  CG1 HG11HG12HG13CG2 HG21
+HG22HG23C   O   N   H   CA  HA  CB  HB2 HB3 CG  OD1 OD2 C   O   N   H   CA  HA  
+CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13CD2 HD21HD22HD23C   O   N   H   CA  HA  CB  
+HB  CG2 HG21HG22HG23OG1 HG1 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11
+HD12HD13CD2 HD21HD22HD23C   O   N   H   CA  HA  CB  HB2 HB3 CG  ND1 CE1 HE1 NE2 
+HE2 CD2 HD2 C   O   N   H   CA  HA  CB  HB2 HB3 CG  OD1 OD2 C   O   N   H   CA  
+HA  CB  HB2 HB3 CG  HG2 HG3 CD  OE1 NE2 HE21HE22C   O   N   H   CA  HA  CB  HB  
+CG1 HG11HG12HG13CG2 HG21HG22HG23C   O   N   H   CA  HA  CB  HB2 HB3 CG  ND1 CE1 
+HE1 NE2 HE2 CD2 HD2 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13
+CD2 HD21HD22HD23C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13CD2 
+HD21HD22HD23C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 CD  OE1 OE2 C   O   
+N   H   CA  HA  CB  HB2 HB3 SG  HG  C   O   N   H   CA  HA  CB  HB1 HB2 HB3 C   
+O   N   H   CA  HA  CB  HB2 HB3 CG  CD1 HD1 NE1 HE1 CE2 CZ2 HZ2 CH2 HH2 CZ3 HZ3 
+CE3 HE3 CD2 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13CD2 HD21
+HD22HD23C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 CD  OE1 OE2 C   O   N   
+H   CA  HA  CB  HB  CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C   O   N   H   
+CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13CD2 HD21HD22HD23C   O   N   H   CA  
+HA  CB  HB2 HB3 CG  HG2 HG3 SD  CE  HE1 HE2 HE3 C   O   N   H   CA  HA  CB  HB  
+CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C   O   N   H   CA  HA2 HA3 C   O   
+N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13CD2 HD21HD22HD23C   O   N   
+H   CA  HA  CB  HB  CG1 HG11HG12HG13CG2 HG21HG22HG23C   O   N   H   CA  HA  CB  
+HB2 HB3 CG  CD1 HD1 NE1 HE1 CE2 CZ2 HZ2 CH2 HH2 CZ3 HZ3 CE3 HE3 CD2 C   O   N   
+H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 CD  HD2 HD3 NE  HE  CZ  NH1 HH11HH12NH2 HH21
+HH22C   O   N   H   CA  HA  CB  HB2 HB3 OG  HG  C   O   N   H   CA  HA  CB  HB2 
+HB3 CG  HG2 HG3 SD  CE  HE1 HE2 HE3 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 
+HG3 CD  OE1 OE2 C   O   N   H   CA  HA  CB  HB2 HB3 CG  ND1 CE1 HE1 NE2 HE2 CD2 
+HD2 C   O   N   CD  HD2 HD3 CG  HG2 HG3 CB  HB2 HB3 CA  HA  C   O   N   H   CA  
+HA2 HA3 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 CD  HD2 HD3 CE  HE2 HE3 
+NZ  HZ1 HZ2 HZ3 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13CD2 
+HD21HD22HD23C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13CD2 HD21
+HD22HD23C   O   N   H   CA  HA  CB  HB2 HB3 CG  CD1 HD1 CE1 HE1 CZ  HZ  CE2 HE2 
+CD2 HD2 C   O   N   H   CA  HA  CB  HB1 HB2 HB3 C   O   N   CD  HD2 HD3 CG  HG2 
+HG3 CB  HB2 HB3 CA  HA  C   O   N   H   CA  HA  CB  HB2 HB3 CG  OD1 ND2 HD21HD22
+C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13CD2 HD21HD22HD23C   
+O   N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13CD2 HD21HD22HD23C   O   
+N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13CD2 HD21HD22HD23C   O   N   
+H   CA  HA  CB  HB2 HB3 CG  OD1 OD2 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 
+HG3 CD  HD2 HD3 NE  HE  CZ  NH1 HH11HH12NH2 HH21HH22C   O   N   H   CA  HA  CB  
+HB2 HB3 CG  OD1 ND2 HD21HD22C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 CD  
+OE1 NE2 HE21HE22C   O   N   H   CA  HA2 HA3 C   O   N   H   CA  HA  CB  HB2 HB3 
+CG  HG2 HG3 CD  HD2 HD3 CE  HE2 HE3 NZ  HZ1 HZ2 HZ3 C   O   N   H   CA  HA  CB  
+HB2 HB3 SG  HG  C   O   N   H   CA  HA  CB  HB  CG1 HG11HG12HG13CG2 HG21HG22HG23
+C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 CD  OE1 OE2 C   O   N   H   CA  
+HA2 HA3 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 SD  CE  HE1 HE2 HE3 C   
+O   N   H   CA  HA  CB  HB  CG1 HG11HG12HG13CG2 HG21HG22HG23C   O   N   H   CA  
+HA  CB  HB2 HB3 CG  HG2 HG3 CD  OE1 OE2 C   O   N   H   CA  HA  CB  HB  CG2 HG21
+HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C   O   N   H   CA  HA  CB  HB2 HB3 CG  CD1 
+HD1 CE1 HE1 CZ  HZ  CE2 HE2 CD2 HD2 C   O   N   H   CA  HA  CB  HB2 HB3 CG  OD1 
+OD2 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 SD  CE  HE1 HE2 HE3 C   O   
+N   H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13CD2 HD21HD22HD23C   O   N   
+H   CA  HA  CB  HB2 HB3 CG  HG  CD1 HD11HD12HD13CD2 HD21HD22HD23C   O   N   H   
+CA  HA  CB  HB1 HB2 HB3 C   O   N   H   CA  HA  CB  HB  CG2 HG21HG22HG23OG1 HG1 
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+%FLAG CHARGE                                                                    
+%FORMAT(5E16.8)                                                                 
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+%FLAG MASS                                                                      
+%FORMAT(5E16.8)                                                                 
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+  1.00800000E+00
+%FLAG ATOM_TYPE_INDEX                                                           
+%FORMAT(10I8)                                                                   
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+       8       3       5       5       3       8       8      11       3       8
+       8       8       6       7       1       2       3       8       3       5
+       3       5       5       5       3       5       5       3       5       5
+       5       6       7       1       2       3       8       8       6       7
+       1       2       3       8       3       5       5       3       5       3
+       5       5       5       3       5       5       5       6       7       1
+       2       3       8       3       5       3       5       5       5       3
+       5       5       5       6       7       1       2       3       8       3
+       5       5       6       6      14       1       2       6       6      12
+       6      12       6      12       6      12       6       6       7       1
+       2       3       8       3       5       5       3       5       5       3
+       8       8       1       2       6       1       2       2       1       2
+       2       6       7       1       2       3       8       3       8       8
+       9      10       6       7       1       2       3       8       3       5
+       5       3       8       8      11       3       8       8       8       6
+       7       1       2       3       8       3       5       5       3       5
+       5       6       7       7       6       7       1       2       3       8
+       3       5       5       6       1       6      13       1       2       6
+      14       6       7       1       3       8       8       3       5       5
+       3       5       5       3       8       6       7       1       2       3
+       8       8       6       7       1       2       3       8       3       5
+       5       3       5       5       3       5       5       3       4       4
+       1       2       2       2       6       7       1       2       3       8
+       3       5       5       3       5       3       5       5       5       3
+       5       5       5       6       7       1       2       3       8       3
+       5       5       3       5       3       5       5       5       3       5
+       5       5       6       7       1       2       3       8       3       5
+       5       6       6      12       6      12       6      12       6      12
+       6      12       6       7       1       2       3       8       3       5
+       5       5       6       7       1       3       8       8       3       5
+       5       3       5       5       3       8       6       7       1       2
+       3       8       3       5       5       6       7       1       2       2
+       6       7       1       2       3       8       3       5       5       3
+       5       3       5       5       5       3       5       5       5       6
+       7       1       2       3       8       3       5       5       3       5
+       3       5       5       5       3       5       5       5       6       7
+       1       2       3       8       3       5       5       3       5       3
+       5       5       5       3       5       5       5       6       7       1
+       2       3       8       3       5       5       6       7       7       6
+       7       1       2       3       8       3       5       5       3       5
+       5       3       8       8       1       2       6       1       2       2
+       1       2       2       6       7       1       2       3       8       3
+       5       5       6       7       1       2       2       6       7       1
+       2       3       8       3       5       5       3       5       5       6
+       7       1       2       2       6       7       1       2       3       8
+       8       6       7       1       2       3       8       3       5       5
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+       2       2       2       6       7       1       2       3       8       3
+       8       8      11       2       6       7       1       2       3       8
+       3       5       3       5       5       5       3       5       5       5
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+       5       5       6       7       7       6       7       1       2       3
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+       5       3       5       5       5       6       7       1       2       3
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+       6       7       1       2       3       8       3       5       3       5
+       5       5       3       5       5       3       5       5       5       6
+       7       1       2       3       8       3       5       5       6       6
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+       7       1       2       3       8       3       5       5       6       7
+       7       6       7       1       2       3       8       3       5       5
+       3       8       8      11       3       8       8       8       6       7
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+       2       3       8       3       5       5       3       5       3       5
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+       3       8       3       5       5       5       6       7       1       2
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+       9      10       6       7       1       2       3       8       3       5
+       5       3       5       5       3       8       8       1       2       6
+       1       2       2       1       2       2       6       7       1       2
+       3       8       3       5       5       6       6      12       6      12
+       6      12       6      12       6      12       6       7       1       2
+       3       8       3       5       5       3       5       5       3       8
+       8       1       2       6       1       2       2       1       2       2
+       6       7       1       2       3       8       3       5       5       3
+       8       8      11       3       8       8       8       6       7       1
+       2       3       8       3       5       5       3       8       8      11
+       3       8       8       8       6       7       1       2       3       8
+       3       5       5       6       7       1       2       2       6       7
+       1       2       3       8       3       5       5       3       5       3
+       5       5       5       3       5       5       5       6       7       1
+       2       3       8       3       5       5       3       5       5       6
+       7       1       2       2       6       7       1       2       3       8
+       8       6       7       1       2       3       8       3       5       5
+       3       5       5       6       7       7       6       7       1       2
+       3       8       3       5       5       3       5       5       6       7
+       7       6       7       1       2       3       8       3       5       5
+       6       6      12       6      12       6      12       6      12       6
+      12       6       7       1       2       3       8       3       5       3
+       5       5       5       3       5       5       5       6       7       1
+       2       3       8       3       8       8      11       2       6       7
+       1       2       3       8       3       5       5       3       5       3
+       5       5       5       3       5       5       5       6       7       1
+       2       3       8       3       5       5       3       5       5       3
+       5       5       3       4       4       1       2       2       2       6
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+       6       7       1       2       3       8       3       5       3       5
+       5       5       3       5       5       3       5       5       5       6
+       7       1       2       3       8       3       5       3       5       5
+       5       3       5       5       3       5       5       5       6       7
+       1       2       3       8       3       5       5       3       5       3
+       5       5       5       3       5       5       5       6       7       1
+       2       3       8       3       5       5       3       5       3       5
+       5       5       3       5       5       5       6       7       1       2
+       3       8       3       5       5       6       7       1       2       2
+       6       7       1       2       3       8       3       8       8       9
+      10       6       7       1       2       3       8       8       6       7
+       1       2       3       8       3       5       3       5       5       5
+       3       5       5       5       6       7       1       2       3       8
+       3       5       5       6       6      12       6      12       6       9
+      10       6      12       6      12       6       7       1       2       3
+       8       3       8       3       5       5       5       9      10       6
+       7       1       2       3       8       3       5       5       6       6
+      12       6      12       6      12       6      12       6      12       6
+       7       1       2       3       8       3       5       5       3       5
+       3       5       5       5       3       5       5       5       6       7
+       1       2       3       8       3       8       8       9      10       6
+       7       1       2       3       8       3       8       8       9      10
+       6       7       1       2       3       8       3       8       3       5
+       5       5       9      10       6       7       1       2       3       8
+       3       5       5       3       5       3       5       5       5       3
+       5       5       5       6       7       1       2       3       8       3
+       5       5       3       5       5       3       5       5       3       4
+       4       1       2       2       2       6       7       1       2       3
+       8       3       8       8       9      10       6       7       1       2
+       3       8       3       5       5       3       5       3       5       5
+       5       3       5       5       5       6       7       1       2       3
+       8       3       5       5       3       5       5       6       7       7
+       6       7       1       2       3       8       3       5       5       3
+       5       5       6       7       7       6       7       1       2       3
+       8       3       5       5       3       5       5       3       5       5
+       3       4       4       1       2       2       2       6       7       1
+       2       3       8       3       5       5       6       7       7       6
+       7       1       2       3       8       3       5       5       6       1
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+       3       8       3       5       3       5       5       5       3       5
+       5       3       5       5       5       6       7       1       2       3
+       8       3       5       5       6       1       6      13       1       2
+       6      14       6       7       1       2       3       8       3       5
+       5       3       5       5       3       8       8       1       2       6
+       1       2       2       1       2       2       6       7       1       2
+       3       8       3       5       3       5       5       5       3       5
+       5       5       6       7       1       2       3       8       3       5
+       5       3       5       3       5       5       5       3       5       5
+       5       6       7       1       2       3       8       3       5       5
+       6       7       7       6       7       1       2       3       8       3
+       5       5       3       5       5       3       5       5       3       4
+       4       1       2       2       2       6       7       1       2       3
+       8       3       5       3       5       5       5       3       5       5
+       3       5       5       5       6       7       1       2       3       8
+       3       8       3       5       5       5       9      10       6       7
+       1       2       3       8       3       5       5       6       7       7
+       6       7       1       2       3       8       3       8       3       5
+       5       5       9      10       6       7       1       2       3       8
+       3       5       5       3       5       3       5       5       5       3
+       5       5       5       6       7       1       2       3       8       3
+       5       3       5       5       5       3       5       5       3       5
+       5       5       6       7       1       2       3       8       3       5
+       5       6       1       6      13       1       2       6      14       6
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+       3       5       5       5       3       5       5       5       6       7
+       1       2       3       8       3       5       5       3       8       8
+      11       3       8       8       8       6       7       1       2       3
+       8       3       5       5       5       6       7       1       2       3
+       8       3       5       5       3       5       5       3       5       5
+       3       4       4       1       2       2       2       6       7       1
+       2       3       8       3       5       5       5       6       7       1
+       2       3       8       8       6       7       1       2       3       8
+       3       5       5       3       5       3       5       5       5       3
+       5       5       5       6       7       1       2       3       8       3
+       8       3       5       5       5       9      10       6       7       1
+       2       3       8       3       5       5       3       5       3       5
+       5       5       3       5       5       5       6       7       1       2
+       3       8       3       5       5       3       5       5       6       7
+       1       2       2       6       7       1       2       3       8       3
+       5       5       3       5       5       6       7       1       2       2
+       6       7       1       2       3       8       3       5       5       3
+       5       5       6       7       1       2       2       6       7       1
+       2       3       8       3       5       5       6       1       6      13
+       1       2       6      14       6       7       1       2       3       8
+       3       5       5       3       5       5       6       7       1       2
+       2       6       7       1       2       3       8       3       5       5
+       3       5       5       3       8       8       1       2       6       1
+       2       2       1       2       2       6       7       1       2       3
+       8       3       5       5       3       5       3       5       5       5
+       3       5       5       5       6       7       1       2       3       8
+       3       5       5       5       6       7       1       2       3       8
+       3       5       5       3       5       5       6       7       1       2
+       2       6       7       1       2       3       8       3       5       5
+       3       5       3       5       5       5       3       5       5       5
+       6       7       1       2       3       8       3       5       5       3
+       5       3       5       5       5       3       5       5       5       6
+       7       1       2       3       8       3       5       5       3       5
+       3       5       5       5       3       5       5       5       6       7
+       1       2       3       8       3       5       3       5       5       5
+       3       5       5       3       5       5       5       6       7       1
+       2       3       8       3       5       5       3       5       3       5
+       5       5       3       5       5       5       6       7       1       2
+       3       8       3       8       8       9      10       6       7       1
+       2       3       8       3       5       5       6       1       6      13
+       1       2       6      14       6       7       1       2       3       8
+       3       5       3       5       5       5       3       5       5       3
+       5       5       5       6       7       1       2       3       8       3
+       5       5       3       5       5       3       8       8       1       2
+       6       1       2       2       1       2       2       6       7       1
+       2       3       8       3       5       5       6       1       6      13
+       1       2       6      14       6       7       1       2       3       8
+       3       5       5       3       8       8      11       3       8       8
+       8       6       7       1       2       3       8       3       8       8
+       9      10       6       7       1       2       3       8       3       5
+       5       6       7       1       2       2       6       7       1       2
+       3       8       3       5       5       3       5       5       3       5
+       5       3       4       4       1       2       2       2       6       7
+       1       2       3       8       8       6       7       1       2       3
+       8       3       5       5       3       8       8      11       3       8
+       8       8       6       7       1       2       3       8       3       5
+       5       3       5       5       6       7       7       6       7       1
+       2       3       8       3       5       5       6       1       6      13
+       1       2       6      14       6       7       1       2       3       8
+       3       5       5       3       5       3       5       5       5       3
+       5       5       5       6       7       1       2       3       8       3
+       5       5       6       6      12       6      12       6       9      10
+       6      12       6      12       6       7       1       2       3       8
+       3       8       8       9      10       6       7       1       2       3
+       8       3       5       5       3       8       8      11       3       8
+       8       8       6       7       1       2       3       8       3       5
+       5       3       5       5       3       5       5       3       4       4
+       1       2       2       2       6       7       1       2       3       8
+       3       8       8      11       2       6       7       1       2       3
+       8       3       5       5       3       5       5       3       5       5
+       3       4       4       1       2       2       2       6       7       1
+       2       3       8       3       5       5       6       7       1       2
+       2       6       7       1       2       3       8       3       5       3
+       5       5       5       3       5       5       5       6       7       1
+       2       3       8       3       5       3       5       5       5       3
+       5       5       5       6       7       1       3       8       8       3
+       5       5       3       5       5       3       8       6       7       1
+       2       3       8       3       5       5       6       6      12       6
+      12       6       9      10       6      12       6      12       6       7
+       1       2       3       8       3       5       5       6       7       7
+       6       7       1       2       3       8       3       5       5       3
+       5       3       5       5       5       3       5       5       5       6
+       7       1       2       3       8       3       5       5       3       5
+       3       5       5       5       3       5       5       5       6       7
+       1       2       3       8       3       5       5       3       5       3
+       5       5       5       3       5       5       5       6       7       1
+       2       3       8       3       5       5       3       5       5       6
+       7       7       6       7       1       2       3       8       3       5
+       5       3       8       8      11       3       8       8       8       6
+       7       1       2       3       8       3       5       5       3       5
+       3       5       5       5       3       5       5       5       6       7
+       1       2       3       8       3       5       5       6       7       7
+       6       7       1       2       3       8       3       5       5       5
+       6       7       1       2       3       8       3       5       5       6
+       1       6      13       1       2       6      14       6       7       7
+       9      10       6       6       6      12      12       6      12       6
+      12       6       6      11       6       6      12       6       9      10
+       6      12       6      12       6       6       6       7       6       6
+       6      12      12       6      12       6      12       6      15       3
+       8       8       3       8       8       1       3       8       8       3
+       5       5       3       5       5       3       5       5       3       8
+       8
+%FLAG NUMBER_EXCLUDED_ATOMS                                                     
+%FORMAT(10I8)                                                                   
+      12       6       5       4      10       7       6       3       2       1
+       7       3      10       4      13       7      15       6       5      10
+       8       7       3       2       1       3       2       1       1       7
+       3      10       4      11       7       7       4       3       2       1
+       7       3      10       4      13       7      15       6       5      10
+       8       7       3       2       1       3       2       1       1       7
+       3      10       4      14       7      10       7       6       3       2
+       1       2       1       7       3      10       4      10       7       6
+       3       2       1       7       3      10       4      12       7       8
+       5       4       3       1       1       7       3      10       4      13
+       7      11       6       5       8       4       3       4       3       2
+       1       1       7       3      10       4      13       7      10       6
+       5       8       3       2       4       3       2       1       1       7
+       3      10       4      16       7      12       9       8       3       2
+       1       4       2       1       1       7       3      10       4      11
+       7       7       4       3       2       1       7       3      10       4
+      10       7       6       3       2       1       7       3      10       4
+      13       7      15       6       5      10       8       7       3       2
+       1       3       2       1       1       7       3      10       4      13
+       7      15       6       5      10       8       7       3       2       1
+       3       2       1       1       7       3      10       4      12       7
+       8       5       4       3       1       1       7       3      10       4
+      10       7       6       3       2       1       7       3      10       4
+      13       7      11       6       5       6       4       3       2       1
+       1      10       3      14      11       6       5       8       5       4
+       7       4       3       6       3      10       3      14      11       6
+       5       8       5       4       7       4       3       6       3       7
+       3      10       4      16       7      15       9       8       3       2
+       1       7       5       4       3       2       1       1       7       3
+      10       4      13       7      15       6       5      10       8       7
+       3       2       1       3       2       1       1       7       3      10
+       4      12       7      12       5       4      10       8       4       7
+       3       6       4       1       3       2       1       1       7       3
+      10       4      11       7       7       4       3       2       1       7
+       3      10       4      13       7      11       6       5       6       4
+       3       2       1       1       7       3      10       4      12       7
+      12       5       4      10       8       4       7       3       6       4
+       1       3       2       1       1       7       3      10       4      12
+       7       8       5       4       3       1       1      10       3      14
+      11       6       5       8       5       4       7       4       3       6
+       3       7       3      10       4      14       7      10       7       6
+       3       2       1       2       1       7       3      10       4      13
+       7      12       6       5       9       5       4       7       4       3
+       8       3       6       5       2       1       2       1       1      10
+       3      14      11       6       5       8       5       4       7       4
+       3       6       3       7       3      10       4      12       7      12
+       5       4      10       8       4       6       3       5       3       3
+       2       1       1       7       3      10       4      11       7       7
+       4       3       2       1       7       3      10       4      13       7
+      11       6       5       6       4       3       2       1       1       7
+       3      10       4      10       7       6       3       2       1       7
+       3      10       4      11       7       7       4       3       2       1
+       7       3      10       4      13       7      10       6       5       8
+       3       2       4       3       2       1       1       7       3      10
+       4      13       7      10       6       5       8       3       2       4
+       3       2       1       1       7       3       7       4       7       4
+       3       7       3      10       4      13       7      15       6       5
+      10       8       7       3       2       1       3       2       1       1
+       7       3      10       4      13       7      15       6       5      10
+       8       7       3       2       1       3       2       1       1       7
+       3      10       4      14       7      10       7       6       3       2
+       1       2       1       7       3      10       4      12       7      10
+       5       4       5       3       2       1       1       7       3      10
+       4      13       7      15       6       5      10       8       7       3
+       2       1       3       2       1       1       7       3      10       4
+      10       7       6       3       2       1       7       3      10       4
+      12       7       8       5       4       3       1       1       7       3
+      10       4      13       7      12       6       5       9       5       4
+       7       4       3       8       3       6       5       2       1       2
+       1       1       7       3      10       4      13       7      11       6
+       5       6       4       3       2       1       1       7       3      10
+       4      13       7      15       6       5      10       8       7       3
+       2       1       3       2       1       1       7       3      10       4
+      16       7      12       9       8       3       2       1       4       2
+       1       1       7       3      10       4      12       7      11       5
+       4       8       6       5       3       3       2       1       1       7
+       3      10       4      13       7      10       6       5       8       3
+       2       4       3       2       1       1       7       3      10       4
+      16       7      15       9       8       3       2       1       7       5
+       4       3       2       1       1       7       3      10       4      12
+       7      10       5       4       5       3       2       1       1       7
+       3      10       4      12       7      12       5       4      11       7
+       4       7       3       8       7       4       6       3       4       3
+       2       1       1       7       3      10       4      10       7       6
+       3       2       1       7       3      10       4      13       7      12
+       6       5      10       5       4       9       5       4       6       5
+       4       3       2       1       1       7       3      10       4      13
+       7      12       6       5       9       5       4       7       4       3
+       8       3       6       5       2       1       2       1       1       7
+       3      10       4      16       7      12       9       8       3       2
+       1       4       2       1       1      10       3      14      11       6
+       5       8       5       4       7       4       3       6       3       7
+       3       7       4       7       4       3       7       3      10       4
+      12       7      12       5       4      10       8       4       6       3
+       5       3       3       2       1       1       7       3      10       4
+      16       7      12       9       8       3       2       1       4       2
+       1       1       7       3      10       4      12       7       8       5
+       4       3       1       1       7       3      10       4      13       7
+      15       6       5      10       8       7       3       2       1       3
+       2       1       1       7       3      10       4      14       7      10
+       7       6       3       2       1       2       1       7       3      10
+       4      13       7      15       6       5      10       8       7       3
+       2       1       3       2       1       1       7       3      10       4
+      12       7      11       5       4       8       6       5       3       3
+       2       1       1       7       3      10       4      12       7       8
+       5       4       3       1       1       7       3      10       4      13
+       7      11       6       5       8       4       3       4       3       2
+       1       1       7       3      10       4      16       7      12       9
+       8       3       2       1       4       2       1       1       7       3
+      10       4      12       7      11       5       4       8       6       5
+       3       3       2       1       1       7       3      10       4      13
+       7      15       6       5      10       8       7       3       2       1
+       3       2       1       1       7       3      10       4      13       7
+      15       6       5      10       8       7       3       2       1       3
+       2       1       1       7       3      10       4      13       7      11
+       6       5       6       4       3       2       1       1       7       3
+      10       4      11       7       7       4       3       2       1       7
+       3      10       4      10       7       6       3       2       1       7
+       3      10       4      12       7      12       5       4      11       7
+       4       7       3       8       7       4       6       3       4       3
+       2       1       1       7       3      10       4      13       7      15
+       6       5      10       8       7       3       2       1       3       2
+       1       1       7       3      10       4      13       7      11       6
+       5       6       4       3       2       1       1       7       3      10
+       4      16       7      15       9       8       3       2       1       7
+       5       4       3       2       1       1       7       3      10       4
+      13       7      15       6       5      10       8       7       3       2
+       1       3       2       1       1       7       3      10       4      13
+       7      10       6       5       8       3       2       4       3       2
+       1       1       7       3      10       4      16       7      15       9
+       8       3       2       1       7       5       4       3       2       1
+       1       7       3       7       4       7       4       3       7       3
+      10       4      13       7      15       6       5      10       8       7
+       3       2       1       3       2       1       1       7       3      10
+       4      16       7      12       9       8       3       2       1       4
+       2       1       1       7       3      10       4      12       7      12
+       5       4      11       7       4       7       3       8       7       4
+       6       3       4       3       2       1       1       7       3      10
+       4      13       7      12       6       5       9       5       4       7
+       4       3       8       3       6       5       2       1       2       1
+       1       7       3      10       4      11       7       7       4       3
+       2       1       7       3      10       4      13       7      10       6
+       5       8       3       2       4       3       2       1       1       7
+       3      10       4      13       7      11       6       5       6       4
+       3       2       1       1       7       3      10       4      12       7
+      11       5       4       8       6       5       3       3       2       1
+       1      10       3      14      11       6       5       8       5       4
+       7       4       3       6       3       7       3       7       4       7
+       4       3       7       3      10       4      13       7      12       6
+       5      10       5       4       9       5       4       6       5       4
+       3       2       1       1       7       3      10       4      13       7
+      15       6       5      10       8       7       3       2       1       3
+       2       1       1       7       3      10       4      13       7      15
+       6       5      10       8       7       3       2       1       3       2
+       1       1       7       3      10       4      12       7      12       5
+       4      10       8       4       6       3       5       3       3       2
+       1       1       7       3      10       4      10       7       6       3
+       2       1      10       3      14      11       6       5       8       5
+       4       7       4       3       6       3       7       3      10       4
+      12       7      10       5       4       5       3       2       1       1
+       7       3      10       4      13       7      15       6       5      10
+       8       7       3       2       1       3       2       1       1       7
+       3      10       4      13       7      15       6       5      10       8
+       7       3       2       1       3       2       1       1       7       3
+      10       4      13       7      15       6       5      10       8       7
+       3       2       1       3       2       1       1       7       3      10
+       4      12       7       8       5       4       3       1       1       7
+       3      10       4      13       7      12       6       5       9       5
+       4       7       4       3       8       3       6       5       2       1
+       2       1       1       7       3      10       4      12       7      10
+       5       4       5       3       2       1       1       7       3      10
+       4      13       7      11       6       5       8       4       3       4
+       3       2       1       1       7       3       7       4       7       4
+       3       7       3      10       4      13       7      12       6       5
+      10       5       4       9       5       4       6       5       4       3
+       2       1       1       7       3      10       4      11       7       7
+       4       3       2       1       7       3      10       4      16       7
+      12       9       8       3       2       1       4       2       1       1
+       7       3      10       4      13       7      11       6       5       6
+       4       3       2       1       1       7       3       7       4       7
+       4       3       7       3      10       4      13       7      10       6
+       5       8       3       2       4       3       2       1       1       7
+       3      10       4      16       7      12       9       8       3       2
+       1       4       2       1       1       7       3      10       4      13
+       7      11       6       5       6       4       3       2       1       1
+       7       3      10       4      16       7      15       9       8       3
+       2       1       7       5       4       3       2       1       1       7
+       3      10       4      12       7      12       5       4      10       8
+       4       6       3       5       3       3       2       1       1       7
+       3      10       4      12       7       8       5       4       3       1
+       1       7       3      10       4      13       7      10       6       5
+       8       3       2       4       3       2       1       1       7       3
+      10       4      13       7      15       6       5      10       8       7
+       3       2       1       3       2       1       1       7       3      10
+       4      13       7      15       6       5      10       8       7       3
+       2       1       3       2       1       1       7       3      10       4
+      10       7       6       3       2       1       7       3      10       4
+      14       7      10       7       6       3       2       1       2       1
+       7       3      10       4      11       7       7       4       3       2
+       1       7       3      10       4      11       7       7       4       3
+       2       1       7       3      10       4      13       7      12       6
+       5       9       5       4       7       4       3       8       3       6
+       5       2       1       2       1       1       7       3      10       4
+      12       7      12       5       4      10       8       4       6       3
+       5       3       3       2       1       1       7       3      10       4
+      13       7      12       6       5       9       5       4       7       4
+       3       8       3       6       5       2       1       2       1       1
+       7       3      10       4      13       7      10       6       5       8
+       3       2       4       3       2       1       1       7       3      10
+       4      13       7      10       6       5       8       3       2       4
+       3       2       1       1       7       3      10       4      12       7
+      10       5       4       5       3       2       1       1       7       3
+      10       4      13       7      15       6       5      10       8       7
+       3       2       1       3       2       1       1       7       3      10
+       4      13       7      11       6       5       8       4       3       4
+       3       2       1       1       7       3       7       4       7       4
+       3       7       3      10       4      13       7      11       6       5
+       6       4       3       2       1       1       7       3      10       4
+      13       7      11       6       5       6       4       3       2       1
+       1       7       3      10       4      12       7      12       5       4
+      10       8       4       6       3       5       3       3       2       1
+       1       7       3      10       4      16       7      12       9       8
+       3       2       1       4       2       1       1       7       3      10
+       4      11       7       7       4       3       2       1       7       3
+      10       4      13       7      15       6       5      10       8       7
+       3       2       1       3       2       1       1       7       3      10
+       4      13       7      12       6       5      10       5       4       9
+       5       4       6       5       4       3       2       1       1       7
+       3      10       4      11       7       7       4       3       2       1
+       7       3      10       4      16       7      15       9       8       3
+       2       1       7       5       4       3       2       1       1       7
+       3      10       4      16       7      15       9       8       3       2
+       1       7       5       4       3       2       1       1       7       3
+      10       4      13       7      15       6       5      10       8       7
+       3       2       1       3       2       1       1       7       3      10
+       4      13       7      15       6       5      10       8       7       3
+       2       1       3       2       1       1       7       3      10       4
+      12       7      10       5       4       5       3       2       1       1
+       7       3      10       4      11       7       7       4       3       2
+       1       7       3       7       4       7       4       3       7       3
+      10       4      16       7      12       9       8       3       2       1
+       4       2       1       1       7       3      10       4      12       7
+      12       5       4      10       8       4       7       3       6       4
+       1       3       2       1       1       7       3      10       4      14
+       7      10       7       6       3       2       1       2       1       7
+       3      10       4      12       7      12       5       4      10       8
+       4       6       3       5       3       3       2       1       1       7
+       3      10       4      13       7      15       6       5      10       8
+       7       3       2       1       3       2       1       1       7       3
+      10       4      11       7       7       4       3       2       1       7
+       3      10       4      11       7       7       4       3       2       1
+       7       3      10       4      14       7      10       7       6       3
+       2       1       2       1       7       3      10       4      13       7
+      15       6       5      10       8       7       3       2       1       3
+       2       1       1       7       3      10       4      13       7      12
+       6       5      10       5       4       9       5       4       6       5
+       4       3       2       1       1       7       3      10       4      11
+       7       7       4       3       2       1       7       3      10       4
+      13       7      15       6       5      10       8       7       3       2
+       1       3       2       1       1       7       3      10       4      13
+       7      11       6       5       6       4       3       2       1       1
+       7       3      10       4      13       7      11       6       5       6
+       4       3       2       1       1       7       3      10       4      13
+       7      12       6       5      10       5       4       9       5       4
+       6       5       4       3       2       1       1       7       3      10
+       4      12       7       8       5       4       3       1       1       7
+       3      10       4      12       7      11       5       4       8       6
+       5       3       3       2       1       1       7       3      10       4
+      16       7      15       9       8       3       2       1       7       5
+       4       3       2       1       1       7       3      10       4      12
+       7      11       5       4       8       6       5       3       3       2
+       1       1       7       3      10       4      13       7      12       6
+       5       9       5       4       7       4       3       8       3       6
+       5       2       1       2       1       1       7       3      10       4
+      16       7      12       9       8       3       2       1       4       2
+       1       1       7       3      10       4      13       7      15       6
+       5      10       8       7       3       2       1       3       2       1
+       1       7       3      10       4      12       7       8       5       4
+       3       1       1       7       3      10       4      13       7      12
+       6       5      10       5       4       9       5       4       6       5
+       4       3       2       1       1       7       3      10       4      16
+       7      15       9       8       3       2       1       7       5       4
+       3       2       1       1       7       3      10       4      14       7
+      10       7       6       3       2       1       2       1       7       3
+      10       4      12       7       8       5       4       3       1       1
+       7       3      10       4      14       7      10       7       6       3
+       2       1       2       1       7       3      10       4      13       7
+      15       6       5      10       8       7       3       2       1       3
+       2       1       1       7       3      10       4      16       7      15
+       9       8       3       2       1       7       5       4       3       2
+       1       1       7       3      10       4      12       7      11       5
+       4       8       6       5       3       3       2       1       1       7
+       3      10       4      13       7      15       6       5      10       8
+       7       3       2       1       3       2       1       1       7       3
+      10       4      13       7      10       6       5       8       3       2
+       4       3       2       1       1       7       3      10       4      10
+       7       6       3       2       1       7       3      10       4      13
+       7      12       6       5      10       5       4       9       5       4
+       6       5       4       3       2       1       1       7       3      10
+       4      10       7       6       3       2       1       7       3       7
+       4       7       4       3       7       3      10       4      13       7
+      15       6       5      10       8       7       3       2       1       3
+       2       1       1       7       3      10       4      14       7      10
+       7       6       3       2       1       2       1       7       3      10
+       4      13       7      15       6       5      10       8       7       3
+       2       1       3       2       1       1       7       3      10       4
+      13       7      11       6       5       8       4       3       4       3
+       2       1       1       7       3      10       4      13       7      11
+       6       5       8       4       3       4       3       2       1       1
+       7       3      10       4      13       7      11       6       5       8
+       4       3       4       3       2       1       1       7       3      10
+       4      12       7      11       5       4       8       6       5       3
+       3       2       1       1       7       3      10       4      13       7
+      11       6       5       8       4       3       4       3       2       1
+       1       7       3      10       4      13       7      12       6       5
+       9       5       4       7       4       3       8       3       6       5
+       2       1       2       1       1       7       3      10       4      13
+       7      15       6       5      10       8       7       3       2       1
+       3       2       1       1       7       3      10       4      10       7
+       6       3       2       1       7       3      10       4      13       7
+      11       6       5       8       4       3       4       3       2       1
+       1       7       3      10       4      13       7      15       6       5
+      10       8       7       3       2       1       3       2       1       1
+       7       3      10       4      13       7      15       6       5      10
+       8       7       3       2       1       3       2       1       1       7
+       3      10       4      13       7      15       6       5      10       8
+       7       3       2       1       3       2       1       1       7       3
+      10       4      16       7      15       9       8       3       2       1
+       7       5       4       3       2       1       1       7       3      10
+       4      13       7      15       6       5      10       8       7       3
+       2       1       3       2       1       1       7       3      10       4
+      11       7       7       4       3       2       1       7       3      10
+       4      12       7      11       5       4       8       6       5       3
+       3       2       1       1       7       3      10       4      16       7
+      15       9       8       3       2       1       7       5       4       3
+       2       1       1       7       3      10       4      13       7      12
+       6       5       9       5       4       7       4       3       8       3
+       6       5       2       1       2       1       1       7       3      10
+       4      12       7      11       5       4       8       6       5       3
+       3       2       1       1       7       3      10       4      13       7
+      10       6       5       8       3       2       4       3       2       1
+       1       7       3      10       4      11       7       7       4       3
+       2       1       7       3      10       4      12       7      10       5
+       4       5       3       2       1       1       7       3      10       4
+      13       7      12       6       5      10       5       4       9       5
+       4       6       5       4       3       2       1       1       7       3
+       7       4       7       4       3       7       3      10       4      13
+       7      10       6       5       8       3       2       4       3       2
+       1       1       7       3      10       4      13       7      11       6
+       5       6       4       3       2       1       1       7       3      10
+       4      12       7      11       5       4       8       6       5       3
+       3       2       1       1       7       3      10       4      13       7
+      15       6       5      10       8       7       3       2       1       3
+       2       1       1       7       3      10       4      12       7      12
+       5       4      10       8       4       7       3       6       4       1
+       3       2       1       1       7       3      10       4      11       7
+       7       4       3       2       1       7       3      10       4      13
+       7      10       6       5       8       3       2       4       3       2
+       1       1       7       3      10       4      13       7      12       6
+       5      10       5       4       9       5       4       6       5       4
+       3       2       1       1       7       3      10       4      11       7
+       7       4       3       2       1       7       3      10       4      13
+       7      12       6       5      10       5       4       9       5       4
+       6       5       4       3       2       1       1       7       3      10
+       4      12       7      10       5       4       5       3       2       1
+       1       7       3      10       4      16       7      12       9       8
+       3       2       1       4       2       1       1       7       3      10
+       4      16       7      12       9       8       3       2       1       4
+       2       1       1      10       3      14      11       6       5       8
+       5       4       7       4       3       6       3       7       3      10
+       4      12       7      12       5       4      10       8       4       7
+       3       6       4       1       3       2       1       1       7       3
+      10       4      12       7       8       5       4       3       1       1
+       7       3      10       4      13       7      15       6       5      10
+       8       7       3       2       1       3       2       1       1       7
+       3      10       4      13       7      15       6       5      10       8
+       7       3       2       1       3       2       1       1       7       3
+      10       4      13       7      15       6       5      10       8       7
+       3       2       1       3       2       1       1       7       3      10
+       4      13       7      11       6       5       6       4       3       2
+       1       1       7       3      10       4      13       7      10       6
+       5       8       3       2       4       3       2       1       1       7
+       3      10       4      13       7      15       6       5      10       8
+       7       3       2       1       3       2       1       1       7       3
+      10       4      12       7       8       5       4       3       1       1
+       7       3      10       4      10       7       6       3       2       1
+       7       3      10       4      10       7      11       5       4       8
+       6       5       3       3       2       1       1       2       1       1
+       8       3       9       8       9       4       2       5       3       5
+       2       6       9       8      10       9       4       7       4       1
+       5       3       4       2       4       5       8       3       9       8
+       8       4       2       5       3       4       2       5       7       8
+       5       4      11       4       3      13      12       6       5       9
+       5       4       8       5       4       5       4       3       2       1
+       1
+%FLAG NONBONDED_PARM_INDEX                                                      
+%FORMAT(10I8)                                                                   
+       1       2       4       7      11      16      22      29      37      46
+      56      67      79      92     106       2       3       5       8      12
+      17      23      30      38      47      57      68      80      93     107
+       4       5       6       9      13      18      24      31      39      48
+      58      69      81      94     108       7       8       9      10      14
+      19      25      32      40      49      59      70      82      95     109
+      11      12      13      14      15      20      26      33      41      50
+      60      71      83      96     110      16      17      18      19      20
+      21      27      34      42      51      61      72      84      97     111
+      22      23      24      25      26      27      28      35      43      52
+      62      73      85      98     112      29      30      31      32      33
+      34      35      36      44      53      63      74      86      99     113
+      37      38      39      40      41      42      43      44      45      54
+      64      75      87     100     114      46      47      48      49      50
+      51      52      53      54      55      65      76      88     101     115
+      56      57      58      59      60      61      62      63      64      65
+      66      77      89     102     116      67      68      69      70      71
+      72      73      74      75      76      77      78      90     103     117
+      79      80      81      82      83      84      85      86      87      88
+      89      90      91     104     118      92      93      94      95      96
+      97      98      99     100     101     102     103     104     105     119
+     106     107     108     109     110     111     112     113     114     115
+     116     117     118     119     120
+%FLAG RESIDUE_LABEL                                                             
+%FORMAT(20a4)                                                                   
+ALA LEU SER LEU THR ALA ASP GLN MET VAL SER ALA LEU LEU ASP ALA GLU PRO PRO ILE 
+LEU TYR SER GLU TYR ASP PRO THR ARG PRO PHE SER GLU ALA SER MET MET GLY LEU LEU 
+THR ASN LEU ALA ASP ARG GLU LEU VAL HIE MET ILE ASN TRP ALA LYS ARG VAL PRO GLY 
+PHE VAL ASP LEU THR LEU HIE ASP GLN VAL HIE LEU LEU GLU CYS ALA TRP LEU GLU ILE 
+LEU MET ILE GLY LEU VAL TRP ARG SER MET GLU HIE PRO GLY LYS LEU LEU PHE ALA PRO 
+ASN LEU LEU LEU ASP ARG ASN GLN GLY LYS CYS VAL GLU GLY MET VAL GLU ILE PHE ASP 
+MET LEU LEU ALA THR SER SER ARG PHE ARG MET MET ASN LEU GLN GLY GLU GLU PHE VAL 
+CYS LEU LYS SER ILE ILE LEU LEU ASN SER GLY VAL TYR THR PHE LEU SER SER THR LEU 
+LYS SER LEU GLU GLU LYS ASP HIE ILE HIE ARG VAL LEU ASP LYS ILE THR ASP THR LEU 
+ILE HIE LEU MET ALA LYS ALA GLY LEU THR LEU GLN GLN GLN HIE GLN ARG LEU ALA GLN 
+LEU LEU LEU ILE LEU SER HIE ILE ARG HIE MET SER ASN LYS GLY MET GLU HIE LEU TYR 
+SER MET LYS CYS LYS ASN VAL VAL PRO TYR ASP LEU LEU LEU GLU MET LEU ASP ALA HIE 
+RAL 
+%FLAG RESIDUE_POINTER                                                           
+%FORMAT(10I8)                                                                   
+       1      13      32      43      62      76      86      98     115     132
+     148     159     169     188     207     219     229     244     258     272
+     291     310     331     342     357     378     390     404     418     442
+     456     476     487     502     512     523     540     557     564     583
+     602     616     630     649     659     671     695     710     729     745
+     762     779     798     812     836     846     868     892     908     922
+     929     949     965     977     996    1010    1029    1046    1058    1075
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+    1259    1278    1295    1314    1321    1340    1356    1380    1404    1415
+    1432    1447    1464    1478    1485    1507    1526    1545    1565    1575
+    1589    1603    1622    1641    1660    1672    1696    1710    1727    1734
+    1756    1767    1783    1798    1805    1822    1838    1853    1872    1892
+    1904    1921    1940    1959    1969    1983    1994    2005    2029    2049
+    2073    2090    2107    2121    2140    2157    2164    2179    2194    2214
+    2230    2241    2260    2282    2293    2312    2331    2350    2369    2383
+    2394    2401    2417    2438    2452    2472    2491    2502    2513    2527
+    2546    2568    2579    2598    2613    2628    2650    2662    2679    2698
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+    3557    3568    3585    3607    3618    3640    3654    3670    3686    3700
+    3721    3733    3752    3771    3790    3805    3822    3841    3853    3863
+    3881
+%FLAG BOND_FORCE_CONSTANT                                                       
+%FORMAT(5E16.8)                                                                 
+  5.70000000E+02  4.90000000E+02  3.40000000E+02  3.40000000E+02  3.10000000E+02
+  3.17000000E+02  4.34000000E+02  3.67000000E+02  3.40000000E+02  4.34000000E+02
+  3.37000000E+02  5.53000000E+02  3.20000000E+02  6.56000000E+02  2.27000000E+02
+  3.67000000E+02  4.69000000E+02  4.50000000E+02  4.69000000E+02  3.17000000E+02
+  4.34000000E+02  4.81000000E+02  3.37000000E+02  3.67000000E+02  4.34000000E+02
+  4.27000000E+02  3.67000000E+02  4.77000000E+02  4.88000000E+02  4.10000000E+02
+  5.18000000E+02  3.17000000E+02  4.69000000E+02  4.69000000E+02  4.47000000E+02
+  4.28000000E+02  5.46000000E+02  3.88000000E+02  3.17000000E+02  2.74000000E+02
+  2.37000000E+02  3.35900000E+02  3.37300000E+02  3.03100000E+02  3.20600000E+02
+  3.01500000E+02  3.72400000E+02  3.44300000E+02  4.78400000E+02  6.48000000E+02
+  3.49700000E+02  3.77400000E+02  4.11700000E+02  3.69600000E+02  3.86100000E+02
+  2.56600000E+02  2.79300000E+02  5.04000000E+02  4.11700000E+02
+%FLAG BOND_EQUIL_VALUE                                                          
+%FORMAT(5E16.8)                                                                 
+  1.22900000E+00  1.33500000E+00  1.09000000E+00  1.09000000E+00  1.52600000E+00
+  1.52200000E+00  1.01000000E+00  1.47100000E+00  1.09000000E+00  1.01000000E+00
+  1.44900000E+00  9.60000000E-01  1.41000000E+00  1.25000000E+00  1.81000000E+00
+  1.08000000E+00  1.40000000E+00  1.36400000E+00  1.40900000E+00  1.51000000E+00
+  1.01000000E+00  1.34000000E+00  1.46300000E+00  1.08000000E+00  1.01000000E+00
+  1.38100000E+00  1.08000000E+00  1.34300000E+00  1.33500000E+00  1.39400000E+00
+  1.37100000E+00  1.50400000E+00  1.40400000E+00  1.40000000E+00  1.41900000E+00
+  1.38000000E+00  1.35200000E+00  1.45900000E+00  1.49500000E+00  1.33600000E+00
+  1.81000000E+00  1.09300000E+00  1.09200000E+00  1.53500000E+00  1.47000000E+00
+  1.43900000E+00  1.37300000E+00  1.08700000E+00  1.38700000E+00  1.21400000E+00
+  1.48700000E+00  1.46200000E+00  1.43400000E+00  9.74000000E-01  1.36200000E+00
+  1.77000000E+00  1.73700000E+00  1.37100000E+00  1.43400000E+00
+%FLAG ANGLE_FORCE_CONSTANT                                                      
+%FORMAT(5E16.8)                                                                 
+  8.00000000E+01  5.00000000E+01  5.00000000E+01  3.50000000E+01  6.30000000E+01
+  5.00000000E+01  5.00000000E+01  5.00000000E+01  8.00000000E+01  7.00000000E+01
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+  5.00000000E+01  6.20000000E+01  5.00000000E+01  5.00000000E+01  5.00000000E+01
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+  7.00000000E+01  5.00000000E+01  5.00000000E+01  7.00000000E+01  7.00000000E+01
+  6.30000000E+01  5.00000000E+01  6.30000000E+01  6.30000000E+01  5.00000000E+01
+  6.30000000E+01  6.30000000E+01  5.00000000E+01  7.00000000E+01  7.00000000E+01
+  6.30000000E+01  7.00000000E+01  5.00000000E+01  7.00000000E+01  6.30000000E+01
+  6.30000000E+01  5.00000000E+01  7.00000000E+01  7.00000000E+01  6.30000000E+01
+  3.50000000E+01  5.00000000E+01  4.30000000E+01  5.00000000E+01  3.92000000E+01
+  4.64000000E+01  3.94000000E+01  4.64000000E+01  6.32000000E+01  6.40000000E+01
+  4.94000000E+01  6.62000000E+01  5.08000000E+01  6.78000000E+01  6.24000000E+01
+  4.85000000E+01  6.98000000E+01  6.72000000E+01  6.87000000E+01  6.46000000E+01
+  6.89000000E+01  6.48000000E+01  6.36000000E+01  6.60000000E+01  6.98000000E+01
+  4.89000000E+01  6.36000000E+01  6.20000000E+01  6.39000000E+01  6.82000000E+01
+  6.57000000E+01  6.49000000E+01  6.82000000E+01  6.60000000E+01
+%FLAG ANGLE_EQUIL_VALUE                                                         
+%FORMAT(5E16.8)                                                                 
+  2.14501057E+00  2.09439600E+00  2.12755727E+00  1.91113635E+00  1.93906163E+00
+  1.91113635E+00  1.91113635E+00  1.91113635E+00  2.10137732E+00  2.03505478E+00
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+  1.91113635E+00  1.91113635E+00  1.91113635E+00  2.06018753E+00  1.91113635E+00
+  1.91462701E+00  1.92160833E+00  1.91113635E+00  1.91113635E+00  1.89368305E+00
+  1.91113635E+00  2.19911580E+00  1.91113635E+00  2.04203610E+00  2.09439600E+00
+  1.91113635E+00  1.72613137E+00  2.00189351E+00  2.05948940E+00  2.09439600E+00
+  2.09439600E+00  1.97222290E+00  2.09439600E+00  2.09439600E+00  2.09439600E+00
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+  2.09439600E+00  2.09439600E+00  1.91113635E+00  2.06647072E+00  2.15024656E+00
+  1.94080696E+00  2.09439600E+00  2.09439600E+00  2.09439600E+00  2.09439600E+00
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+  1.97396823E+00  2.09439600E+00  2.09439600E+00  2.14151991E+00  2.09439600E+00
+  2.09439600E+00  2.02807346E+00  2.14850123E+00  2.31779824E+00  1.82212452E+00
+  1.85703112E+00  1.94778828E+00  2.09439600E+00  1.89717371E+00  1.89891904E+00
+  2.35445017E+00  1.91113635E+00  2.18166250E+00  2.24449438E+00  2.01760148E+00
+  1.91113635E+00  1.91113635E+00  1.67551680E+00  1.89542838E+00  1.91200902E+00
+  1.92073567E+00  1.89106506E+00  1.92108473E+00  1.93085858E+00  1.93557097E+00
+  1.91846674E+00  1.92649525E+00  1.89926811E+00  1.89228679E+00  2.05250808E+00
+  2.09457053E+00  2.08043336E+00  2.09387240E+00  2.15443535E+00  2.09683946E+00
+  2.19405434E+00  1.99124700E+00  2.14588324E+00  2.09614133E+00  2.09334880E+00
+  1.91061275E+00  2.06245646E+00  2.09317427E+00  1.69262103E+00  1.98112408E+00
+  2.09299974E+00  1.93888710E+00  1.98112408E+00  2.09614133E+00
+%FLAG DIHEDRAL_FORCE_CONSTANT                                                   
+%FORMAT(5E16.8)                                                                 
+  2.00000000E+00  2.50000000E+00  0.00000000E+00  2.00000000E+00  4.00000000E-01
+  0.00000000E+00  0.00000000E+00  2.70000000E-01  4.20000000E-01  1.55555556E-01
+  2.00000000E-01  2.00000000E-01  1.60000000E-01  1.50000000E-01  8.00000000E-01
+  8.00000000E-02  2.00000000E-01  2.50000000E-01  1.80000000E-01  4.50000000E-01
+  1.58000000E+00  5.50000000E-01  1.66666667E-01  2.50000000E-01  0.00000000E+00
+  3.33333333E-01  3.62500000E+00  2.30000000E+00  2.40000000E+00  1.50000000E+00
+  2.32500000E+00  5.37500000E+00  5.00000000E+00  3.00000000E+00  3.50000000E+00
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+  3.00000000E-01  3.83333333E-01  9.00000000E-01  2.87500000E+00  2.55000000E+00
+  1.10000000E+00  4.00000000E+00  4.00000000E-01  1.05000000E+01  1.10000000E+00
+  1.00000000E+00
+%FLAG DIHEDRAL_PERIODICITY                                                      
+%FORMAT(5E16.8)                                                                 
+  1.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  3.00000000E+00
+  4.00000000E+00  1.00000000E+00  2.00000000E+00  3.00000000E+00  3.00000000E+00
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+  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
+  2.00000000E+00
+%FLAG DIHEDRAL_PHASE                                                            
+%FORMAT(5E16.8)                                                                 
+  0.00000000E+00  3.14159400E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
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+  3.14159400E+00  3.14159400E+00  3.14159400E+00  0.00000000E+00  3.14159400E+00
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+  3.14159400E+00  3.14159400E+00  3.14159400E+00  3.14159400E+00  3.14159400E+00
+  3.14159400E+00
+%FLAG SOLTY                                                                     
+%FORMAT(5E16.8)                                                                 
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
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+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00
+%FLAG LENNARD_JONES_ACOEF                                                       
+%FORMAT(5E16.8)                                                                 
+  9.44293233E+05  2.12601181E+03  1.39982777E-01  9.95480466E+05  2.56678134E+03
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+  1.28707992E+06  4.68711055E+04  3.17965283E+04  3.86654993E+04  3.61397723E+05
+%FLAG LENNARD_JONES_BCOEF                                                       
+%FORMAT(5E16.8)                                                                 
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+%FLAG BONDS_INC_HYDROGEN                                                        
+%FORMAT(10I8)                                                                   
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+%FLAG BONDS_WITHOUT_HYDROGEN                                                    
+%FORMAT(10I8)                                                                   
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+   10239   10245      11   10308   10311       1   10308   10314       2   10293
+   10296       1   10293   10299       2   10284   10293       6   10278   10284
+       5   10278   10308       6   10272   10278      11   10374   10377       1
+   10374   10380       2   10353   10362       8   10344   10353       5   10335
+   10344       5   10326   10335       5   10320   10326       5   10320   10374
+       6   10314   10320      11   10395   10398       1   10395   10401       2
+   10386   10395       6   10380   10386      11   10446   10449       1   10446
+   10452       2   10431   10434      15   10422   10431      15   10413   10422
+       5   10407   10413       5   10407   10446       6   10401   10407      11
+   10491   10494       1   10491   10497       2   10482   10485      14   10482
+   10488      14   10473   10482       6   10464   10473       5   10458   10464
+       5   10458   10491       6   10452   10458      11   10542   10545       1
+   10542   10548       2   10530   10536      26   10524   10530      28   10521
+   10524      29   10518   10521      30   10518   10536      31   10509   10518
+      32   10503   10509       5   10503   10542       6   10497   10503      11
+   10599   10602       1   10599   10605       2   10569   10575       5   10569
+   10587       5   10560   10569       5   10554   10560       5   10554   10599
+       6   10548   10554      11   10662   10665       1   10662   10668       2
+   10650   10656      17   10641   10644      18   10641   10650      19   10635
+   10641      19   10629   10635      17   10626   10629      17   10626   10656
+      17   10617   10626      20   10611   10617       5   10611   10662       6
+   10605   10611      11   10695   10698       1   10695   10701       2   10680
+   10689      13   10674   10680       5   10674   10695       6   10668   10674
+      11   10746   10749       1   10746   10752       2   10731   10734      15
+   10722   10731      15   10713   10722       5   10707   10713       5   10707
+   10746       6   10701   10707      11   10812   10815       1   10812   10818
+       2   10791   10800       8   10782   10791       5   10773   10782       5
+   10764   10773       5   10758   10764       5   10758   10812       6   10752
+   10758      11   10845   10848       1   10845   10851       2   10830   10839
+      41   10824   10830       5   10824   10845       6   10818   10824      11
+   10911   10914       1   10911   10917       2   10890   10899       8   10881
+   10890       5   10872   10881       5   10863   10872       5   10857   10863
+       5   10857   10911       6   10851   10857      11   10953   10956       1
+   10953   10959       2   10938   10941       1   10938   10944       2   10929
+   10938       6   10923   10929       5   10923   10953       6   10917   10923
+      11   11001   11004       1   11001   11007       2   10971   10977       5
+   10971   10989       5   10965   10971       5   10965   11001       6   10959
+   10965      11   11049   11052       1   11049   11055       2   11019   11025
+       5   11019   11037       5   11013   11019       5   11013   11049       6
+   11007   11013      11   11091   11094       1   11091   11097       2   11085
+   11091       6   11076   11085       5   11067   11076       5   11058   11067
+       5   11055   11058      11   11055   11085      11   11154   11157       1
+   11154   11160       2   11142   11148      17   11133   11136      18   11133
+   11142      19   11127   11133      19   11121   11127      17   11118   11121
+      17   11118   11148      17   11109   11118      20   11103   11109       5
+   11103   11154       6   11097   11103      11   11190   11193       1   11190
+   11196       2   11181   11184      14   11181   11187      14   11172   11181
+       6   11166   11172       5   11166   11190       6   11160   11166      11
+   11247   11250       1   11247   11253       2   11217   11223       5   11217
+   11235       5   11208   11217       5   11202   11208       5   11202   11247
+       6   11196   11202      11   11304   11307       1   11304   11310       2
+   11274   11280       5   11274   11292       5   11265   11274       5   11259
+   11265       5   11259   11304       6   11253   11259      11   11361   11364
+       1   11361   11367       2   11331   11337       5   11331   11349       5
+   11322   11331       5   11316   11322       5   11316   11361       6   11310
+   11316      11   11406   11409       1   11406   11412       2   11397   11400
+      14   11397   11403      14   11388   11397       6   11379   11388       5
+   11373   11379       5   11373   11406       6   11367   11373      11   11457
+   11460       1   11457   11463       2   11442   11445      15   11433   11442
+      15   11424   11433       5   11418   11424       5   11418   11457       6
+   11412   11418      11   11514   11517       1   11514   11520       2   11484
+   11490       5   11484   11502       5   11475   11484       5   11469   11475
+       5   11469   11514       6   11463   11469      11   11550   11553       1
+   11550   11556       2   11541   11544      14   11541   11547      14   11532
+   11541       6   11526   11532       5   11526   11550       6   11520   11526
+      11   11580   11583       1   11580   11586       2   11562   11568       5
+   11562   11580       6   11556   11562      11   11631   11634      14   11631
+   11637      14   11619   11625      26   11613   11619      28   11610   11613
+      29   11607   11610      30   11607   11625      31   11598   11607      32
+   11592   11598       5   11592   11631       6   11586   11592      11   11805
+   11814      44   11796   11805      44   11787   11796      44   11778   11787
+      44   11775   11778      45   11775   11814      45   11766   11775      45
+   11757   11766      44   11754   11757      46   11751   11754      47   11745
+   11751      49   11739   11745      49   11730   11751      49   11727   11730
+      49   11724   11727      49   11724   11739      49   11718   11721      50
+   11718   11724      51   11715   11718      52   11712   11715      53   11706
+   11712      49   11700   11706      49   11691   11694      55   11691   11700
+      49   11685   11691      49   11682   11685      49   11682   11712      49
+   11679   11682      56   11676   11679      57   11676   11715      58   11673
+   11676      59   11667   11673      49   11661   11667      49   11652   11673
+      49   11649   11652      49   11646   11649      49   11646   11661      49
+   11640   11646      55
+%FLAG ANGLES_INC_HYDROGEN                                                       
+%FORMAT(10I8)                                                                   
+      30      36      39       2      24      18      27       4      21      18
+      24       4      21      18      27       4      15      12      18       6
+      15      12      30       7      12      18      21       8      12      18
+      24       8      12      18      27       8       9       0      12      11
+       6       0       9      12       6       0      12      11       3       0
+       6      12       3       0       9      12       3       0      12      11
+       0      12      15      13      87      93      96       2      81      75
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+      72       4      60      57      63       8      60      57      75       8
+      57      63      66       8      57      63      69       8      57      63
+      72       8      57      75      78       8      57      75      81       8
+      57      75      84       8      54      48      57       8      51      48
+      54       4      51      48      57       8      48      57      60       8
+      45      42      48      17      45      42      87      18      42      48
+      51       8      42      48      54       8      39      36      42      19
+      36      42      45      20     120     126     129       2     111     105
+     114      23     108     105     111      24     108     105     114      23
+     105     114     117      25     102      99     105      17     102      99
+     120      18      99     105     108      17      99     105     111      17
+      96      93      99      19      93      99     102      20     177     183
+     186       2     171     165     174       4     168     165     171       4
+     168     165     174       4     159     153     162       4     156     153
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+     150     147     165       8     147     153     156       8     147     153
+     159       8     147     153     162       8     147     165     168       8
+     147     165     171       8     147     165     174       8     144     138
+     147       8     141     138     144       4     141     138     147       8
+     138     147     150       8     135     132     138      17     135     132
+     177      18     132     138     141       8     132     138     144       8
+     129     126     132      19     126     132     135      20     219     225
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+     186     183     189      19     183     189     192      20     249     255
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+     300     297     303      17     300     297     336      18     297     303
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+     426     423     432       4     417     411     420       4     414     411
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+     405     423     429       8     405     423     432       8     402     399
+     405      17     402     399     435      18     399     405     408       8
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+     447     453     459      17     444     441     447      19     441     447
+     450      20     498     504     507       2     492     486     495       4
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+     480     486     492       8     480     486     495       8     477     474
+     480      19     474     480     483      20     555     561     564       2
+     549     543     552       4     546     543     549       4     546     543
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+     549       8     525     543     552       8     522     516     525       8
+     519     516     522       4     519     516     525       8     516     525
+     528       8     513     510     516      17     513     510     555      18
+     510     516     519       8     510     516     522       8     507     504
+     510      19     504     510     513      20     612     618     621       2
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+     591     588     597       4     585     582     588       8     585     582
+     600       8     582     588     591       8     582     588     594       8
+     582     588     597       8     582     600     603       8     582     600
+     606       8     582     600     609       8     579     573     582       8
+     576     573     579       4     576     573     582       8     573     582
+     585       8     570     567     573      17     570     567     612      18
+     567     573     576       8     567     573     579       8     564     561
+     567      19     561     567     570      20     648     654     657       2
+     636     630     639      28     633     630     636       4     633     630
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+     624     630     633       8     624     630     636       8     621     618
+     624      19     618     624     627      20     678     684     687       2
+     672     666     675       4     669     666     672       4     669     666
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+     660     666     669       8     660     666     672       8     660     666
+     675       8     657     654     660      19     654     660     663      20
+     711     705     714      28     708     705     711       4     708     705
+     714      28     702     696     705       8     699     696     702       4
+     699     696     705       8     696     705     708       8     696     705
+     711       8     693     690     696      17     693     690     723      18
+     690     696     699       8     690     696     702       8     687     684
+     690      19     684     690     693      20     762     759     765      18
+     756     750     759       8     753     750     756       4     753     750
+     759       8     750     759     762      17     747     741     750       8
+     744     741     747       4     744     741     750       8     741     750
+     753       8     741     750     756       8     738     732     741      17
+     735     732     738      24     735     732     741      17     732     741
+     744       8     732     741     747       8     729     732     735      20
+     729     732     738      20     729     759     762      20     807     813
+     816       2     804     801     807      18     798     792     801       8
+     795     792     798       4     795     792     801       8     792     801
+     804      17     789     783     792       8     786     783     789       4
+     786     783     792       8     783     792     795       8     783     792
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+     777     774     783      17     774     783     786       8     774     783
+     789       8     771     774     777      20     771     774     780      20
+     771     801     804      20     864     870     873       2     858     852
+     861       4     855     852     858       4     855     852     861       4
+     849     843     852       8     846     843     849       4     846     843
+     852       8     843     852     855       8     843     852     858       8
+     843     852     861       8     837     831     840       4     834     831
+     837       4     834     831     840       4     828     825     831       8
+     828     825     843       8     825     831     834       8     825     831
+     837       8     825     831     840       8     825     843     846       8
+     825     843     849       8     822     819     825      17     822     819
+     864      18     819     825     828       8     816     813     819      19
+     813     819     822      20     921     927     930       2     915     909
+     918       4     912     909     915       4     912     909     918       4
+     903     897     906       4     900     897     903       4     900     897
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+     891     897     900       8     891     897     903       8     891     897
+     906       8     891     909     912       8     891     909     915       8
+     891     909     918       8     888     882     891       8     885     882
+     888       4     885     882     891       8     882     891     894       8
+     879     876     882      17     879     876     921      18     876     882
+     885       8     876     882     888       8     873     870     876      19
+     870     876     879      20     984     990     993       2     975     972
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+     963     972     975      38     960     957     963      38     954     951
+     957      35     951     957     960      35     948     951     954      35
+     948     978     981      35     945     939     948      42     942     939
+     945       4     942     939     948      42     936     933     939      17
+     936     933     984      18     933     939     942       8     933     939
+     945       8     930     927     933      19     927     933     936      20
+    1017    1023    1026       2    1008    1002    1011      23    1005    1002
+    1008      24    1005    1002    1011      23    1002    1011    1014      25
+     999     996    1002      17     999     996    1017      18     996    1002
+    1005      17     996    1002    1008      17     993     990     996      19
+     990     996     999      20    1062    1068    1071       2    1050    1044
+    1053      28    1047    1044    1050       4    1047    1044    1053      28
+    1041    1035    1044       8    1038    1035    1041       4    1038    1035
+    1044       8    1035    1044    1047       8    1035    1044    1050       8
+    1032    1029    1035      17    1032    1029    1062      18    1029    1035
+    1038       8    1029    1035    1041       8    1026    1023    1029      19
+    1023    1029    1032      20    1125    1131    1134       2    1116    1113
+    1119      35    1113    1119    1122      35    1104    1107    1110      37
+    1104    1113    1116      38    1101    1098    1104      38    1095    1092
+    1098      35    1092    1098    1101      35    1089    1092    1095      35
+    1089    1119    1122      35    1086    1080    1089      42    1083    1080
+    1086       4    1083    1080    1089      42    1077    1074    1080      17
+    1077    1074    1125      18    1074    1080    1083       8    1074    1080
+    1086       8    1071    1068    1074      19    1068    1074    1077      20
+    1149    1143    1152      28    1146    1143    1149       4    1146    1143
+    1152      28    1140    1137    1143      17    1140    1137    1161      18
+    1137    1143    1146       8    1137    1143    1149       8    1134    1131
+    1137      19    1131    1137    1140      20    1203    1209    1212       2
+    1200    1197    1203      18    1194    1188    1197       8    1191    1188
+    1194       4    1191    1188    1197       8    1188    1197    1200      17
+    1185    1179    1188       8    1182    1179    1185       4    1182    1179
+    1188       8    1179    1188    1191       8    1179    1188    1194       8
+    1176    1170    1179      17    1173    1170    1176      24    1173    1170
+    1179      17    1170    1179    1182       8    1170    1179    1185       8
+    1167    1170    1173      20    1167    1170    1176      20    1167    1197
+    1200      20    1245    1251    1254       2    1233    1227    1236       4
+    1230    1227    1233       4    1230    1227    1236       4    1224    1221
+    1227      17    1224    1221    1239      23    1221    1227    1230       8
+    1221    1227    1233       8    1221    1227    1236       8    1221    1239
+    1242      25    1218    1215    1221      17    1218    1215    1245      18
+    1215    1221    1224      17    1212    1209    1215      19    1209    1215
+    1218      20    1311    1308    1314      45    1302    1299    1305      45
+    1296    1299    1302      47    1296    1299    1305      47    1296    1308
+    1311      47    1296    1308    1314      47    1293    1290    1296      47
+    1287    1281    1290      48    1284    1281    1287      24    1284    1281
+    1290      48    1281    1290    1293      49    1278    1272    1281       8
+    1275    1272    1278       4    1275    1272    1281       8    1272    1281
+    1284      17    1272    1281    1287      17    1269    1263    1272       8
+    1266    1263    1269       4    1266    1263    1272       8    1263    1272
+    1275       8    1263    1272    1278       8    1260    1257    1263      17
+    1260    1257    1317      18    1257    1263    1266       8    1257    1263
+    1269       8    1254    1251    1257      19    1251    1257    1260      20
+    1359    1365    1368       2    1356    1353    1359      18    1350    1344
+    1353       8    1347    1344    1350       4    1347    1344    1353       8
+    1344    1353    1356      17    1341    1335    1344       8    1338    1335
+    1341       4    1338    1335    1344       8    1335    1344    1347       8
+    1335    1344    1350       8    1332    1326    1335      17    1329    1326
+    1332      24    1329    1326    1335      17    1326    1335    1338       8
+    1326    1335    1341       8    1323    1326    1329      20    1323    1326
+    1332      20    1323    1353    1356      20    1419    1425    1428       2
+    1410    1407    1413      35    1407    1413    1416      35    1404    1401
+    1407      35    1401    1407    1410      35    1398    1395    1401      35
+    1395    1401    1404      35    1392    1389    1395      35    1389    1395
+    1398      35    1386    1389    1392      35    1386    1413    1416      35
+    1383    1377    1386      42    1380    1377    1383       4    1380    1377
+    1386      42    1374    1371    1377      17    1374    1371    1419      18
+    1371    1377    1380       8    1371    1377    1383       8    1368    1365
+    1371      19    1365    1371    1374      20    1452    1458    1461       2
+    1443    1437    1446      23    1440    1437    1443      24    1440    1437
+    1446      23    1437    1446    1449      25    1434    1431    1437      17
+    1434    1431    1452      18    1431    1437    1440      17    1431    1437
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+   10104      48   10095   10104   10107      49   10092   10086   10095       8
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+   10098      17   10086   10095   10101      17   10083   10077   10086       8
+   10080   10077   10083       4   10080   10077   10086       8   10077   10086
+   10089       8   10077   10086   10092       8   10074   10071   10077      17
+   10074   10071   10131      18   10071   10077   10080       8   10071   10077
+   10083       8   10068   10065   10071      19   10065   10071   10074      20
+   10182   10188   10191       2   10173   10170   10176      52   10170   10176
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+   10161   10164   10167      58   10158   10176   10179      62   10155   10149
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+   10230      31   10215   10209   10218      31   10212   10209   10215      24
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+   10281   10278   10284      17   10281   10278   10308      18   10278   10284
+   10287       8   10278   10284   10290       8   10275   10272   10278      19
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+   10374      18   10320   10326   10329       8   10320   10326   10332       8
+   10317   10314   10320      19   10314   10320   10323      20   10395   10401
+   10404       2   10392   10386   10395      18   10389   10386   10392      24
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+   10518      63   10512   10509   10515       4   10512   10509   10518      63
+   10506   10503   10509      17   10506   10503   10542      18   10503   10509
+   10512       8   10503   10509   10515       8   10500   10497   10503      19
+   10497   10503   10506      20   10599   10605   10608       2   10593   10587
+   10596       4   10590   10587   10593       4   10590   10587   10596       4
+   10581   10575   10584       4   10578   10575   10581       4   10578   10575
+   10584       4   10572   10569   10575       8   10572   10569   10587       8
+   10569   10575   10578       8   10569   10575   10581       8   10569   10575
+   10584       8   10569   10587   10590       8   10569   10587   10593       8
+   10569   10587   10596       8   10566   10560   10569       8   10563   10560
+   10566       4   10563   10560   10569       8   10560   10569   10572       8
+   10557   10554   10560      17   10557   10554   10599      18   10554   10560
+   10563       8   10554   10560   10566       8   10551   10548   10554      19
+   10548   10554   10557      20   10662   10668   10671       2   10653   10650
+   10656      35   10650   10656   10659      35   10641   10644   10647      37
+   10641   10650   10653      38   10638   10635   10641      38   10632   10629
+   10635      35   10629   10635   10638      35   10626   10629   10632      35
+   10626   10656   10659      35   10623   10617   10626      42   10620   10617
+   10623       4   10620   10617   10626      42   10614   10611   10617      17
+   10614   10611   10662      18   10611   10617   10620       8   10611   10617
+   10623       8   10608   10605   10611      19   10605   10611   10614      20
+   10695   10701   10704       2   10686   10680   10689      23   10683   10680
+   10686      24   10683   10680   10689      23   10680   10689   10692      25
+   10677   10674   10680      17   10677   10674   10695      18   10674   10680
+   10683      17   10674   10680   10686      17   10671   10668   10674      19
+   10668   10674   10677      20   10746   10752   10755       2   10740   10734
+   10743      24   10737   10734   10740      24   10737   10734   10743      24
+   10731   10734   10737      31   10731   10734   10740      31   10731   10734
+   10743      31   10728   10722   10731      31   10725   10722   10728      24
+   10725   10722   10731      31   10719   10713   10722       8   10716   10713
+   10719       4   10716   10713   10722       8   10713   10722   10725      17
+   10713   10722   10728      17   10710   10707   10713      17   10710   10707
+   10746      18   10707   10713   10716       8   10707   10713   10719       8
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+   10821       2   10806   10800   10809      12   10803   10800   10806      12
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+   10773   10782   10785       8   10773   10782   10788       8   10770   10764
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+   10761      20   10845   10851   10854       2   10836   10830   10839      87
+   10833   10830   10836      24   10833   10830   10839      87   10830   10839
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+   10824      19   10818   10824   10827      20   10911   10917   10920       2
+   10905   10899   10908      12   10902   10899   10905      12   10902   10899
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+   10893   10890   10899      13   10890   10899   10902      11   10890   10899
+   10905      11   10890   10899   10908      11   10887   10881   10890       8
+   10884   10881   10887       4   10884   10881   10890       8   10881   10890
+   10893       6   10881   10890   10896       6   10878   10872   10881       8
+   10875   10872   10878       4   10875   10872   10881       8   10872   10881
+   10884       8   10872   10881   10887       8   10869   10863   10872       8
+   10866   10863   10869       4   10866   10863   10872       8   10863   10872
+   10875       8   10863   10872   10878       8   10860   10857   10863      17
+   10860   10857   10911      18   10857   10863   10866       8   10857   10863
+   10869       8   10854   10851   10857      19   10851   10857   10860      20
+   10953   10959   10962       2   10947   10944   10950      30   10938   10944
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+   10932   10929   10935       4   10932   10929   10938      28   10926   10923
+   10929      17   10926   10923   10953      18   10923   10929   10932       8
+   10923   10929   10935       8   10920   10917   10923      19   10917   10923
+   10926      20   11001   11007   11010       2   10995   10989   10998       4
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+   10986       4   10980   10977   10983       4   10980   10977   10986       4
+   10974   10971   10977       8   10974   10971   10989       8   10971   10977
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+   10998       8   10968   10965   10971      17   10968   10965   11001      18
+   10965   10971   10974       8   10962   10959   10965      19   10959   10965
+   10968      20   11043   11037   11046       4   11040   11037   11043       4
+   11040   11037   11046       4   11031   11025   11034       4   11028   11025
+   11031       4   11028   11025   11034       4   11022   11019   11025       8
+   11022   11019   11037       8   11019   11025   11028       8   11019   11025
+   11031       8   11019   11025   11034       8   11019   11037   11040       8
+   11019   11037   11043       8   11019   11037   11046       8   11016   11013
+   11019      17   11016   11013   11049      18   11013   11019   11022       8
+   11010   11007   11013      19   11007   11013   11016      20   11091   11097
+   11100       2   11088   11085   11091      18   11082   11076   11085       8
+   11079   11076   11082       4   11079   11076   11085       8   11076   11085
+   11088      17   11073   11067   11076       8   11070   11067   11073       4
+   11070   11067   11076       8   11067   11076   11079       8   11067   11076
+   11082       8   11064   11058   11067      17   11061   11058   11064      24
+   11061   11058   11067      17   11058   11067   11070       8   11058   11067
+   11073       8   11055   11058   11061      20   11055   11058   11064      20
+   11055   11085   11088      20   11154   11160   11163       2   11145   11142
+   11148      35   11142   11148   11151      35   11133   11136   11139      37
+   11133   11142   11145      38   11130   11127   11133      38   11124   11121
+   11127      35   11121   11127   11130      35   11118   11121   11124      35
+   11118   11148   11151      35   11115   11109   11118      42   11112   11109
+   11115       4   11112   11109   11118      42   11106   11103   11109      17
+   11106   11103   11154      18   11103   11109   11112       8   11103   11109
+   11115       8   11100   11097   11103      19   11097   11103   11106      20
+   11190   11196   11199       2   11178   11172   11181      28   11175   11172
+   11178       4   11175   11172   11181      28   11169   11166   11172      17
+   11169   11166   11190      18   11166   11172   11175       8   11166   11172
+   11178       8   11163   11160   11166      19   11160   11166   11169      20
+   11247   11253   11256       2   11241   11235   11244       4   11238   11235
+   11241       4   11238   11235   11244       4   11229   11223   11232       4
+   11226   11223   11229       4   11226   11223   11232       4   11220   11217
+   11223       8   11220   11217   11235       8   11217   11223   11226       8
+   11217   11223   11229       8   11217   11223   11232       8   11217   11235
+   11238       8   11217   11235   11241       8   11217   11235   11244       8
+   11214   11208   11217       8   11211   11208   11214       4   11211   11208
+   11217       8   11208   11217   11220       8   11205   11202   11208      17
+   11205   11202   11247      18   11202   11208   11211       8   11202   11208
+   11214       8   11199   11196   11202      19   11196   11202   11205      20
+   11304   11310   11313       2   11298   11292   11301       4   11295   11292
+   11298       4   11295   11292   11301       4   11286   11280   11289       4
+   11283   11280   11286       4   11283   11280   11289       4   11277   11274
+   11280       8   11277   11274   11292       8   11274   11280   11283       8
+   11274   11280   11286       8   11274   11280   11289       8   11274   11292
+   11295       8   11274   11292   11298       8   11274   11292   11301       8
+   11271   11265   11274       8   11268   11265   11271       4   11268   11265
+   11274       8   11265   11274   11277       8   11262   11259   11265      17
+   11262   11259   11304      18   11259   11265   11268       8   11259   11265
+   11271       8   11256   11253   11259      19   11253   11259   11262      20
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+   11352       8   11331   11349   11355       8   11331   11349   11358       8
+   11328   11322   11331       8   11325   11322   11328       4   11325   11322
+   11331       8   11322   11331   11334       8   11319   11316   11322      17
+   11319   11316   11361      18   11316   11322   11325       8   11316   11322
+   11328       8   11313   11310   11316      19   11310   11316   11319      20
+   11406   11412   11415       2   11394   11388   11397      28   11391   11388
+   11394       4   11391   11388   11397      28   11385   11379   11388       8
+   11382   11379   11385       4   11382   11379   11388       8   11379   11388
+   11391       8   11379   11388   11394       8   11376   11373   11379      17
+   11376   11373   11406      18   11373   11379   11382       8   11373   11379
+   11385       8   11370   11367   11373      19   11367   11373   11376      20
+   11457   11463   11466       2   11451   11445   11454      24   11448   11445
+   11451      24   11448   11445   11454      24   11442   11445   11448      31
+   11442   11445   11451      31   11442   11445   11454      31   11439   11433
+   11442      31   11436   11433   11439      24   11436   11433   11442      31
+   11430   11424   11433       8   11427   11424   11430       4   11427   11424
+   11433       8   11424   11433   11436      17   11424   11433   11439      17
+   11421   11418   11424      17   11421   11418   11457      18   11418   11424
+   11427       8   11418   11424   11430       8   11415   11412   11418      19
+   11412   11418   11421      20   11514   11520   11523       2   11508   11502
+   11511       4   11505   11502   11508       4   11505   11502   11511       4
+   11496   11490   11499       4   11493   11490   11496       4   11493   11490
+   11499       4   11487   11484   11490       8   11487   11484   11502       8
+   11484   11490   11493       8   11484   11490   11496       8   11484   11490
+   11499       8   11484   11502   11505       8   11484   11502   11508       8
+   11484   11502   11511       8   11481   11475   11484       8   11478   11475
+   11481       4   11478   11475   11484       8   11475   11484   11487       8
+   11472   11469   11475      17   11472   11469   11514      18   11469   11475
+   11478       8   11469   11475   11481       8   11466   11463   11469      19
+   11463   11469   11472      20   11550   11556   11559       2   11538   11532
+   11541      28   11535   11532   11538       4   11535   11532   11541      28
+   11529   11526   11532      17   11529   11526   11550      18   11526   11532
+   11535       8   11526   11532   11538       8   11523   11520   11526      19
+   11520   11526   11529      20   11580   11586   11589       2   11574   11568
+   11577       4   11571   11568   11574       4   11571   11568   11577       4
+   11565   11562   11568      17   11565   11562   11580      18   11562   11568
+   11571       8   11562   11568   11574       8   11562   11568   11577       8
+   11559   11556   11562      19   11556   11562   11565      20   11622   11619
+   11625      52   11619   11625   11628      53   11616   11613   11619      54
+   11613   11619   11622      55   11610   11613   11616      58   11607   11625
+   11628      62   11604   11598   11607      63   11601   11598   11604       4
+   11601   11598   11607      63   11595   11592   11598      17   11595   11592
+   11631      18   11592   11598   11601       8   11592   11598   11604       8
+   11589   11586   11592      19   11586   11592   11595      20   11817   11814
+   11820      90   11811   11805   11814      91   11808   11805   11811      92
+   11808   11805   11814      91   11805   11814   11817      93   11805   11814
+   11820      93   11802   11796   11805      91   11799   11796   11802      92
+   11799   11796   11805      91   11796   11805   11808      91   11796   11805
+   11811      91   11793   11787   11796      91   11790   11787   11793      92
+   11790   11787   11796      91   11787   11796   11799      91   11787   11796
+   11802      91   11784   11778   11787      93   11781   11778   11784      90
+   11781   11778   11787      93   11778   11787   11790      91   11778   11787
+   11793      91   11775   11778   11781      96   11775   11778   11784      96
+   11775   11814   11817      96   11775   11814   11820      96   11772   11766
+   11775      96   11769   11766   11772      90   11769   11766   11775      96
+   11763   11757   11766      93   11760   11757   11763      90   11760   11757
+   11766      93   11757   11766   11769      93   11757   11766   11772      93
+   11754   11757   11760      98   11754   11757   11763      98   11748   11745
+   11751     101   11742   11739   11745     101   11739   11745   11748     101
+   11733   11730   11751     101   11730   11727   11736     101   11727   11730
+   11733     101   11724   11727   11736     101   11724   11739   11742     101
+   11709   11706   11712     101   11703   11700   11706     101   11700   11706
+   11709     101   11691   11694   11697     111   11691   11700   11703     101
+   11688   11685   11691     101   11682   11685   11688     101   11670   11667
+   11673     101   11664   11661   11667     101   11661   11667   11670     101
+   11655   11652   11673     101   11652   11649   11658     101   11649   11652
+   11655     101   11646   11649   11658     101   11646   11661   11664     101
+   11643   11640   11646     111
+%FLAG ANGLES_WITHOUT_HYDROGEN                                                   
+%FORMAT(10I8)                                                                   
+      33      30      36       1      30      36      42       3      18      12
+      30       5      12      30      33       9      12      30      36      10
+       0      12      18      14       0      12      30      15      90      87
+      93       1      87      93      99       3      63      57      75      16
+      48      42      87       5      48      57      63      16      48      57
+      75      16      42      48      57      16      42      87      90       9
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