diff --git a/doc/src/Howto.rst b/doc/src/Howto.rst index b1f5da8abc9..85c98bd6de9 100644 --- a/doc/src/Howto.rst +++ b/doc/src/Howto.rst @@ -101,6 +101,7 @@ Tutorials howto Howto_cmake Howto_github Howto_lammps_gui + Howto_moltemplate Howto_pylammps Howto_wsl diff --git a/doc/src/Howto_moltemplate.rst b/doc/src/Howto_moltemplate.rst new file mode 100644 index 00000000000..bb068a2e93f --- /dev/null +++ b/doc/src/Howto_moltemplate.rst @@ -0,0 +1,371 @@ +Moltemplate Tutorial +==================== + +In this tutorial, we are going to use the tool :ref:`Moltemplate +` to set up a classical molecular dynamic simulation using +the :ref:`OPLS-AA force field `. The first +task is to describe an organic compound and create a complete input deck +for LAMMPS. The second task is to map the OPLS-AA force field to a +molecular sample created with an external tool, e.g. PACKMOL, and +exported as a PDB file. The files used in this tutorial can be found +in the ``tools/moltemplate/tutorial-files`` folder of the LAMMPS +source code distribution. + +Simulating an organic solvent +""""""""""""""""""""""""""""" + +This example aims to create a cubic box of the organic solvent +formamide. + +The first step is to create a molecular topology in the +LAMMPS-template (LT) file format representing a single molecule, which +will be stored in a Moltemplate object called ``_FAM inherits OPLSAA {}``. +This command states that the object ``_FAM`` is based on an existing +object called ``OPLSAA``, which contains OPLS-AA parameters, atom type +definitions, partial charges, masses and bond-angle rules for many organic +and biological compounds. + +The atomic structure is the starting point to populate the command +``write('Data Atoms') {}``, which will write the ``Atoms`` section in the +LAMMPS data file. The OPLS-AA force field uses the ``atom_style full``, +therefore, this column format is used: +``# atomID molID atomType charge coordX coordY coordZ``. +The ``atomID``\ s are replaced with Moltemplate ``$``-type variables, which +are then substituted with unique numerical IDs. The same logic is applied +to the ``molID``, except that the same variable is used for the whole +molecule. The atom types are assigned using ``@``-type variables. The +assignment of atom types (e.g. ``@atom:177``, ``@atom:178``) is done using +the OPLS-AA atom types defined in the "In Charges" section of the file +``oplsaa.lt``, looking for a reasonable match with the description of the atom. +The resulting file (``formamide.lt``) follows: + +.. code-block:: bash + + _FAM inherits OPLSAA { + + # atomID molID atomType charge coordX coordY coordZ + write('Data Atoms') { + $atom:C00 $mol @atom:177 0.00 0.100 0.490 0.0 + $atom:O01 $mol @atom:178 0.00 1.091 -0.250 0.0 + $atom:N02 $mol @atom:179 0.00 -1.121 -0.181 0.0 + $atom:H03 $mol @atom:182 0.00 -2.013 0.272 0.0 + $atom:H04 $mol @atom:182 0.00 -1.056 -1.190 0.0 + $atom:H05 $mol @atom:221 0.00 0.144 1.570 0.0 + } + + # A list of the bonds in the molecule: + # BondID AtomID1 AtomID2 + write('Data Bond List') { + $bond:C1 $atom:C00 $atom:O01 + $bond:C2 $atom:C00 $atom:H05 + $bond:C3 $atom:C00 $atom:N02 + $bond:C4 $atom:N02 $atom:H03 + $bond:C5 $atom:N02 $atom:H04 + } + } + +You don't have to specify the charge in this example because they will +be assigned according to the atom type. Analogously, only a +"Data Bond List" section is needed as the atom type will determine the +bond type. The other bonded interactions (e.g. angles, +dihedrals, and impropers) will be automatically generated by +Moltemplate. + +If the simulation is non-neutral, or Moltemplate complains that you have +missing bond, angle, or dihedral types, this means at least one of your +atom types is incorrect. + +The second step is to create a master file with instructions to build a +starting structure and the LAMMPS commands to run an NPT simulation. The +master file (``solv_01.lt``) follows: + +.. code-block:: bash + + # Import the force field. + import /usr/local/moltemplate/moltemplate/force_fields/oplsaa.lt + import formamide.lt # after oplsaa.lt, as it depends on it. + + # Create the input sample. + solv = new _FAM [5].move( 4.6, 0, 0) + [5].move( 0, 4.6, 0) + [5].move( 0, 0, 4.6) + solv[*][*][*].move(-11.5, -11.5, -11.5) + + # Set the simulation box. + write_once("Data Boundary") { + -11.5 11.5 xlo xhi + -11.5 11.5 ylo yhi + -11.5 11.5 zlo zhi + } + + # Create an input deck for LAMMPS. + write_once("In Init"){ + # Input variables. + variable run string solv_01 # output name + variable ts equal 1 # timestep + variable temp equal 300 # equilibrium temperature + variable p equal 1. # equilibrium pressure + variable d equal 1000 # output frequency + variable equi equal 5000 # Equilibration steps + variable prod equal 30000 # Production steps + + # PBC (set them before the creation of the box). + boundary p p p + } + + # Run an NPT simulation. + write_once("In Run"){ + # Derived variables. + variable tcouple equal \$\{ts\}*100 + variable pcouple equal \$\{ts\}*1000 + + # Output. + thermo \$d + thermo_style custom step etotal evdwl ecoul elong ebond eangle & + edihed eimp ke pe temp press vol density cpu + thermo_modify flush yes + + # Trajectory. + dump TRJ all dcd \$d \$\{run\}.dcd + dump_modify TRJ unwrap yes + + # Thermalisation and relaxation, NPT ensemble. + timestep \$\{ts\} + fix NPT all npt temp \$\{temp\} \$\{temp\} \$\{tcouple\} iso \$p \$p \$\{pcouple\} + velocity all create \$\{temp\} 858096 dist gaussian + # Short runs to update the PPPM settings as the box shinks. + run \$\{equi\} post no + run \$\{equi\} post no + run \$\{equi\} post no + run \$\{equi\} + # From now on, the density shouldn't change too much. + run \$\{prod\} + unfix NPT + } + +The first two commands insert the content of files ``oplsaa.lt`` and +``formamide.lt`` into the master file. At this point, we can use the +command ``solv = new _FAM [N]`` to create N copies of a molecule of type +``_FAM``. In this case, we create an array of 5*5*5 molecules on a cubic +grid using the coordinate transformation command ``.move( 4.6, 0, 0)``. +See the Moltemplate documentation to learn more about the syntax. As +the sample was created from scratch, we also specify the simulation box +size in the "Data Boundary" section. + +The LAMMPS setting for the force field are specified in the file +``oplsaa.lt`` and are written automatically in the input deck. We also +specify the boundary conditions and a set of variables in +the "In Init" section. The remaining commands to run an NPT simulation +are written in the "In Run" section. Note that in this script, LAMMPS +variables are protected with the escape character ``\`` to distinguish +them from Moltemplate variables, e.g. ``\$\{run\}`` is a LAMMPS +variable that is written in the input deck as ``${run}``. + +Compile the master file with: + +.. code-block:: bash + + moltemplate.sh -overlay-all solv_01.lt + +And execute the simulation with the following: + +.. code-block:: bash + + mpirun -np 4 lmp -in solv_01.in -l solv_01.log + +.. figure:: JPG/solv_01.png + :figwidth: 80% + :figclass: align-center + + Snapshot of the sample at the beginning and end of the simulation. + Rendered with Ovito. + +Mapping an existing structure +""""""""""""""""""""""""""""" + +Another helpful way to use Moltemplate is mapping an existing molecular +sample to a force field. This is useful when a complex sample is +assembled from different simulations or created with specialized +software (e.g. PACKMOL). As in the previous example, all molecular +species in the sample must be defined using single-molecule Moltemplate +objects. For this example, we use a short polymer in a box containing +water molecules and ions in the PDB file ``model.pdb``. + +It is essential to understand that the order of atoms in the PDB file +and in the Moltemplate master script must match, as we are using the +coordinates from the PDB file in the order they appear. The order of +atoms and molecules in the PDB file provided is as follows: + +- 500 water molecules, with atoms ordered in this sequence: + + .. parsed-literal:: + + ATOM 1 O MOL D 1 5.901 7.384 1.103 0.00 0.00 DUM + ATOM 2 H MOL D 1 6.047 8.238 0.581 0.00 0.00 DUM + ATOM 3 H MOL D 1 6.188 7.533 2.057 0.00 0.00 DUM + +- 1 polymer molecule. +- 1 Ca\ :sup:`2+` ion. +- 2 Cl\ :sup:`-` ions. + +In the master LT file, this sequence of molecules is matched with the +following commands: + +.. code-block:: bash + + # Create the sample. + wat=new SPC[500] + pol=new PolyNIPAM[1] + cat=new Ca[1] + ani=new Cl[2] + +Note that the first command would create 500 water molecules in the +same position in space, and the other commands will use the coordinates +specified in the corresponding molecular topology block. However, the +coordinates will be overwritten by rendering an external atomic +structure file. Note that if the same molecule species are scattered in +the input structure, it is recommended to reorder and group together +for molecule types to facilitate the creation of the input sample. + +The molecular topology for the polymer is created as in the previous +example, with the atom types assigned as in the following schema: + +.. figure:: JPG/PolyNIPAM.jpg + :scale: 30% + :align: center + + Atom types assigned to the polymer's repeating unit. + +The molecular topology of the water and ions is stated directly into +the master file for the sake of space, but they could also be written +in a separate file(s) and imported before the sample is created. + +The resulting master LT file defining short annealing at a fixed volume +(NVT) follows: + +.. code-block:: bash + + # Use the OPLS-AA force field for all species. + import /usr/local/moltemplate/moltemplate/force_fields/oplsaa.lt + import PolyNIPAM.lt + + # Define the SPC water and ions as in the OPLS-AA + Ca inherits OPLSAA { + write("Data Atoms"){ + $atom:a1 $mol:. @atom:354 0.0 0.00000 0.00000 0.000000 + } + } + Cl inherits OPLSAA { + write("Data Atoms"){ + $atom:a1 $mol:. @atom:344 0.0 0.00000 0.00000 0.000000 + } + } + SPC inherits OPLSAA { + write("Data Atoms"){ + $atom:O $mol:. @atom:76 0. 0.0000000 0.00000 0.000000 + $atom:H1 $mol:. @atom:77 0. 0.8164904 0.00000 0.5773590 + $atom:H2 $mol:. @atom:77 0. -0.8164904 0.00000 0.5773590 + } + write("Data Bond List") { + $bond:OH1 $atom:O $atom:H1 + $bond:OH2 $atom:O $atom:H2 + } + } + + # Create the sample. + wat=new SPC[500] + pol=new PolyNIPAM[1] + cat=new Ca[1] + ani=new Cl[2] + + # Periodic boundary conditions: + write_once("Data Boundary"){ + 0 26 xlo xhi + 0 26 ylo yhi + 0 26 zlo zhi + } + + # Define the input variables. + write_once("In Init"){ + # Input variables. + variable run string sample01 # output name + variable ts equal 2 # timestep + variable temp equal 298.15 # equilibrium temperature + variable p equal 1. # equilibrium pressure + variable equi equal 30000 # equilibration steps + + # PBC (set them before the creation of the box). + boundary p p p + neighbor 3 bin + } + + # Run an NVT simulation. + write_once("In Run"){ + # Set the output. + thermo 1000 + thermo_style custom step etotal evdwl ecoul elong ebond eangle & + edihed eimp pe ke temp press atoms vol density cpu + thermo_modify flush yes + compute pe1 all pe/atom pair + dump TRJ all custom 100 \$\{run\}.dump id xu yu zu c_pe1 + + # Minimise the input structure, just in case. + minimize .01 .001 1000 100000 + write_data \$\{run\}.min + + # Set the constrains. + group watergroup type @atom:76 @atom:77 + fix 0 watergroup shake 0.0001 10 0 b @bond:042_043 a @angle:043_042_043 + + # Short annealing. + timestep \$\{ts\} + fix 1 all nvt temp \$\{temp\} \$\{temp\} \$(100*dt) + velocity all create \$\{temp\} 315443 + run \$\{equi\} + unfix 1 + } + + +In this example, the water model is SPC and it is defined in the +``oplsaa.lt`` file with atom types ``@atom:76`` and ``@atom:77``. For +water we also use the ``group`` and ``fix shake`` commands with +Moltemplate ``@``-type variables, to ensure consistency with the +numerical values assigned during compilation. To identify the bond and +angle types, look for the extended ``@atom`` IDs, which in this case +are: + +.. code-block:: bash + + replace{ @atom:76 @atom:76_b042_a042_d042_i042 } + replace{ @atom:77 @atom:77_b043_a043_d043_i043 } + +From which we can identify the following "Data Bonds By Type": +``@bond:042_043 @atom:*_b042*_a*_d*_i* @atom:*_b043*_a*_d*_i*`` and +"Data Angles By Type": ``@angle:043_042_043 @atom:*_b*_a043*_d*_i* +@atom:*_b*_a042*_d*_i* @atom:*_b*_a043*_d*_i*`` + +Compile the master file with: + +.. code-block:: bash + + moltemplate.sh -overlay-all -pdb model.pdb sample01.lt + +And execute the simulation with the following: + +.. code-block:: bash + + mpirun -np 4 lmp -in sample01.in -l sample01.log + +.. figure:: JPG/sample01.png + :figwidth: 50% + :figclass: align-center + + Sample visualized with Ovito loading the trajectory into the DATA + file written after minimization. + +------------ + +.. _OPLSAA96: + +**(OPLS-AA)** Jorgensen, Maxwell, Tirado-Rives, J Am Chem Soc, +118(45), 11225-11236 (1996). diff --git a/doc/src/JPG/PolyNIPAM.jpg b/doc/src/JPG/PolyNIPAM.jpg new file mode 100644 index 00000000000..4ad3ce82746 Binary files /dev/null and b/doc/src/JPG/PolyNIPAM.jpg differ diff --git a/doc/src/JPG/sample01.png b/doc/src/JPG/sample01.png new file mode 100644 index 00000000000..3a00176edd9 Binary files /dev/null and b/doc/src/JPG/sample01.png differ diff --git a/doc/src/JPG/solv_01.png b/doc/src/JPG/solv_01.png new file mode 100644 index 00000000000..fc52d44928b Binary files /dev/null and b/doc/src/JPG/solv_01.png differ diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 75589e31157..10ef06f89f2 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -1173,6 +1173,7 @@ Foiles fopenmp forceclear forestgreen +formamide formatarg formulae Forschungszentrum @@ -1969,6 +1970,7 @@ lps lpsapi lrt lsfftw +lt ltbbmalloc Lua lubricateU @@ -3373,6 +3375,7 @@ Sodani Soderlind Solaris Solida +solv solvated solvation someuser @@ -3619,6 +3622,7 @@ timestepping timesteps TiN TiO +Tirado Tirrell Titer Tji diff --git a/tools/moltemplate/README.txt b/tools/moltemplate/README.txt index c33554b14d7..d80f7b4edf7 100644 --- a/tools/moltemplate/README.txt +++ b/tools/moltemplate/README.txt @@ -28,6 +28,12 @@ Documentation, examples, and supporting code can be downloaded at: http://www.moltemplate.org + +## Tutorial files + +The folder tutorial-files contains the files used in the "Moltemplate Howto" +in the LAMMPS manual. + ## Requirements Moltemplate requires the Bourne-shell, and a recent version of python diff --git a/tools/moltemplate/tutorial-files/PolyNIPAM.lt b/tools/moltemplate/tutorial-files/PolyNIPAM.lt new file mode 100644 index 00000000000..8675c7ac37d --- /dev/null +++ b/tools/moltemplate/tutorial-files/PolyNIPAM.lt @@ -0,0 +1,393 @@ +PolyNIPAM inherits OPLSAA { + + # Charges will be overwritten. + write("Data Atoms") { + $atom:81_1 $mol @atom:81 0.0 -2.357 -0.245 0.629 + $atom:81_2 $mol @atom:81 0.0 -1.194 0.752 0.778 + $atom:85_1 $mol @atom:85 0.0 -2.027 -1.242 0.957 + $atom:177_1 $mol @atom:177 0.0 -1.743 2.168 0.640 + $atom:85_2 $mol @atom:85 0.0 -0.366 0.490 0.103 + $atom:180_1 $mol @atom:180 0.0 -1.147 2.943 -0.274 + $atom:178_1 $mol @atom:178 0.0 -2.700 2.545 1.293 + $atom:171_1 $mol @atom:171 0.0 -1.602 4.322 -0.446 + $atom:183_1 $mol @atom:183 0.0 -0.241 2.724 -0.647 + $atom:80_1 $mol @atom:80 0.0 -2.662 4.430 -1.547 + $atom:80_2 $mol @atom:80 0.0 -0.400 5.227 -0.741 + $atom:85_3 $mol @atom:85 0.0 -2.053 4.672 0.501 + $atom:85_4 $mol @atom:85 0.0 -3.539 3.796 -1.342 + $atom:85_5 $mol @atom:85 0.0 -2.245 4.148 -2.526 + $atom:85_6 $mol @atom:85 0.0 -3.006 5.475 -1.612 + $atom:85_7 $mol @atom:85 0.0 0.080 4.944 -1.690 + $atom:85_8 $mol @atom:85 0.0 0.355 5.185 0.060 + $atom:85_9 $mol @atom:85 0.0 -0.737 6.273 -0.826 + $atom:85_10 $mol @atom:85 0.0 -3.156 0.050 1.336 + $atom:85_11 $mol @atom:85 0.0 -0.808 0.718 1.811 + $atom:81_3 $mol @atom:81 0.0 -4.482 -0.662 -0.732 + $atom:82_1 $mol @atom:82 0.0 -2.984 -0.308 -0.783 + $atom:85_12 $mol @atom:85 0.0 -4.918 0.018 0.014 + $atom:177_2 $mol @atom:177 0.0 -2.344 -1.080 -1.873 + $atom:180_2 $mol @atom:180 0.0 -1.131 -1.604 -1.620 + $atom:178_2 $mol @atom:178 0.0 -2.876 -1.219 -2.965 + $atom:171_2 $mol @atom:171 0.0 -0.391 -2.304 -2.661 + $atom:183_2 $mol @atom:183 0.0 -0.690 -1.494 -0.727 + $atom:80_3 $mol @atom:80 0.0 0.802 -3.029 -2.033 + $atom:80_4 $mol @atom:80 0.0 0.094 -1.373 -3.777 + $atom:85_13 $mol @atom:85 0.0 -1.054 -3.067 -3.111 + $atom:85_14 $mol @atom:85 0.0 0.481 -3.774 -1.288 + $atom:85_15 $mol @atom:85 0.0 1.485 -2.319 -1.542 + $atom:85_16 $mol @atom:85 0.0 1.368 -3.558 -2.817 + $atom:85_17 $mol @atom:85 0.0 0.761 -0.594 -3.382 + $atom:85_18 $mol @atom:85 0.0 -0.738 -0.879 -4.300 + $atom:85_19 $mol @atom:85 0.0 0.653 -1.964 -4.521 + $atom:85_20 $mol @atom:85 0.0 -4.937 -0.363 -1.697 + $atom:85_21 $mol @atom:85 0.0 -2.967 0.717 -1.203 + $atom:81_4 $mol @atom:81 0.0 -6.422 -2.235 -0.754 + $atom:82_2 $mol @atom:82 0.0 -4.928 -2.114 -0.469 + $atom:85_22 $mol @atom:85 0.0 -6.565 -1.832 -1.770 + $atom:177_3 $mol @atom:177 0.0 -4.663 -2.569 0.992 + $atom:180_3 $mol @atom:180 0.0 -3.960 -3.716 1.081 + $atom:178_3 $mol @atom:178 0.0 -4.967 -1.904 1.963 + $atom:171_3 $mol @atom:171 0.0 -3.354 -4.204 2.319 + $atom:183_3 $mol @atom:183 0.0 -4.127 -4.397 0.356 + $atom:80_5 $mol @atom:80 0.0 -4.295 -4.572 3.473 + $atom:80_6 $mol @atom:80 0.0 -2.271 -3.244 2.828 + $atom:85_23 $mol @atom:85 0.0 -2.826 -5.135 2.038 + $atom:85_24 $mol @atom:85 0.0 -4.973 -5.396 3.211 + $atom:85_25 $mol @atom:85 0.0 -4.909 -3.718 3.794 + $atom:85_26 $mol @atom:85 0.0 -3.683 -4.896 4.331 + $atom:85_27 $mol @atom:85 0.0 -2.695 -2.272 3.123 + $atom:85_28 $mol @atom:85 0.0 -1.484 -3.073 2.079 + $atom:85_29 $mol @atom:85 0.0 -1.791 -3.686 3.717 + $atom:85_30 $mol @atom:85 0.0 -6.661 -3.312 -0.799 + $atom:85_31 $mol @atom:85 0.0 -4.422 -2.764 -1.206 + $atom:81_5 $mol @atom:81 0.0 -8.861 -2.101 -0.226 + $atom:82_3 $mol @atom:82 0.0 -7.457 -1.604 0.194 + $atom:85_32 $mol @atom:85 0.0 -8.826 -3.186 -0.048 + $atom:177_4 $mol @atom:177 0.0 -7.425 -0.036 0.256 + $atom:180_4 $mol @atom:180 0.0 -6.870 0.431 1.405 + $atom:178_4 $mol @atom:178 0.0 -8.004 0.653 -0.558 + $atom:171_4 $mol @atom:171 0.0 -7.168 1.765 1.912 + $atom:183_4 $mol @atom:183 0.0 -6.797 -0.317 2.080 + $atom:80_7 $mol @atom:80 0.0 -8.664 2.017 2.147 + $atom:80_8 $mol @atom:80 0.0 -6.545 2.857 1.036 + $atom:85_33 $mol @atom:85 0.0 -6.669 1.831 2.899 + $atom:85_34 $mol @atom:85 0.0 -9.114 1.252 2.800 + $atom:85_35 $mol @atom:85 0.0 -9.236 2.024 1.205 + $atom:85_36 $mol @atom:85 0.0 -8.786 3.001 2.625 + $atom:85_37 $mol @atom:85 0.0 -7.002 2.900 0.037 + $atom:85_38 $mol @atom:85 0.0 -5.460 2.706 0.913 + $atom:85_39 $mol @atom:85 0.0 -6.693 3.836 1.521 + $atom:85_40 $mol @atom:85 0.0 -9.602 -1.708 0.496 + $atom:85_41 $mol @atom:85 0.0 -7.328 -2.030 1.207 + $atom:81_6 $mol @atom:81 0.0 -10.877 -2.392 -1.741 + $atom:82_4 $mol @atom:82 0.0 -9.440 -1.848 -1.636 + $atom:85_42 $mol @atom:85 0.0 -11.441 -2.051 -0.857 + $atom:177_5 $mol @atom:177 0.0 -8.631 -2.553 -2.770 + $atom:180_5 $mol @atom:180 0.0 -8.499 -1.785 -3.863 + $atom:178_5 $mol @atom:178 0.0 -8.181 -3.684 -2.688 + $atom:171_5 $mol @atom:171 0.0 -7.938 -2.258 -5.119 + $atom:183_5 $mol @atom:183 0.0 -9.049 -0.943 -3.902 + $atom:80_9 $mol @atom:80 0.0 -8.792 -3.342 -5.780 + $atom:80_10 $mol @atom:80 0.0 -6.470 -2.687 -5.003 + $atom:85_43 $mol @atom:85 0.0 -7.963 -1.383 -5.795 + $atom:85_44 $mol @atom:85 0.0 -9.825 -2.995 -5.943 + $atom:85_45 $mol @atom:85 0.0 -8.838 -4.264 -5.179 + $atom:85_46 $mol @atom:85 0.0 -8.360 -3.594 -6.761 + $atom:85_47 $mol @atom:85 0.0 -6.361 -3.605 -4.407 + $atom:85_48 $mol @atom:85 0.0 -5.850 -1.903 -4.541 + $atom:85_49 $mol @atom:85 0.0 -6.071 -2.887 -6.011 + $atom:85_50 $mol @atom:85 0.0 -11.356 -1.921 -2.619 + $atom:85_51 $mol @atom:85 0.0 -9.494 -0.756 -1.795 + $atom:81_7 $mol @atom:81 0.0 -12.476 -4.326 -2.296 + $atom:82_5 $mol @atom:82 0.0 -11.042 -3.918 -1.914 + $atom:85_52 $mol @atom:85 0.0 -12.606 -4.028 -3.347 + $atom:177_6 $mol @atom:177 0.0 -10.631 -4.675 -0.614 + $atom:180_6 $mol @atom:180 0.0 -9.796 -5.703 -0.861 + $atom:178_6 $mol @atom:178 0.0 -11.127 -4.453 0.474 + $atom:171_6 $mol @atom:171 0.0 -9.186 -6.529 0.183 + $atom:183_6 $mol @atom:183 0.0 -9.206 -5.554 -1.669 + $atom:80_11 $mol @atom:80 0.0 -10.225 -7.315 0.995 + $atom:80_12 $mol @atom:80 0.0 -8.204 -5.783 1.100 + $atom:85_53 $mol @atom:85 0.0 -8.602 -7.290 -0.368 + $atom:85_54 $mol @atom:85 0.0 -10.889 -7.898 0.339 + $atom:85_55 $mol @atom:85 0.0 -10.843 -6.658 1.625 + $atom:85_56 $mol @atom:85 0.0 -9.699 -8.020 1.659 + $atom:85_57 $mol @atom:85 0.0 -8.739 -5.060 1.735 + $atom:85_58 $mol @atom:85 0.0 -7.431 -5.245 0.530 + $atom:85_59 $mol @atom:85 0.0 -7.700 -6.510 1.757 + $atom:85_60 $mol @atom:85 0.0 -12.525 -5.430 -2.285 + $atom:85_61 $mol @atom:85 0.0 -10.438 -4.244 -2.777 + $atom:81_8 $mol @atom:81 0.0 -14.920 -4.584 -1.600 + $atom:82_6 $mol @atom:82 0.0 -13.632 -3.752 -1.465 + $atom:85_62 $mol @atom:85 0.0 -14.649 -5.586 -1.247 + $atom:177_7 $mol @atom:177 0.0 -13.893 -2.285 -1.914 + $atom:180_7 $mol @atom:180 0.0 -13.965 -1.422 -0.889 + $atom:178_7 $mol @atom:178 0.0 -13.974 -1.956 -3.082 + $atom:171_7 $mol @atom:171 0.0 -14.239 0.001 -1.025 + $atom:183_7 $mol @atom:183 0.0 -13.577 -1.708 -0.004 + $atom:80_13 $mol @atom:80 0.0 -15.680 0.246 -1.480 + $atom:80_14 $mol @atom:80 0.0 -13.267 0.807 -1.893 + $atom:85_63 $mol @atom:85 0.0 -14.156 0.414 -0.002 + $atom:85_64 $mol @atom:85 0.0 -16.408 -0.251 -0.821 + $atom:85_65 $mol @atom:85 0.0 -15.849 -0.114 -2.507 + $atom:85_66 $mol @atom:85 0.0 -15.890 1.327 -1.461 + $atom:85_67 $mol @atom:85 0.0 -13.268 0.469 -2.940 + $atom:85_68 $mol @atom:85 0.0 -12.239 0.760 -1.513 + $atom:85_69 $mol @atom:85 0.0 -13.597 1.859 -1.881 + $atom:85_70 $mol @atom:85 0.0 -15.637 -4.195 -0.859 + $atom:85_71 $mol @atom:85 0.0 -13.362 -3.817 -0.395 + $atom:81_9 $mol @atom:81 0.0 -17.064 -5.395 -2.685 + $atom:82_7 $mol @atom:82 0.0 -15.684 -4.733 -2.934 + $atom:85_72 $mol @atom:85 0.0 -17.540 -4.759 -1.921 + $atom:177_8 $mol @atom:177 0.0 -14.870 -5.540 -3.996 + $atom:180_8 $mol @atom:180 0.0 -14.373 -4.756 -4.977 + $atom:178_8 $mol @atom:178 0.0 -14.748 -6.750 -3.981 + $atom:171_8 $mol @atom:171 0.0 -13.393 -5.268 -5.940 + $atom:183_8 $mol @atom:183 0.0 -14.174 -3.807 -4.679 + $atom:80_15 $mol @atom:80 0.0 -14.106 -6.091 -7.020 + $atom:80_16 $mol @atom:80 0.0 -12.175 -6.042 -5.407 + $atom:85_73 $mol @atom:85 0.0 -12.988 -4.367 -6.439 + $atom:85_74 $mol @atom:85 0.0 -14.926 -5.528 -7.494 + $atom:85_75 $mol @atom:85 0.0 -14.530 -7.019 -6.606 + $atom:85_76 $mol @atom:85 0.0 -13.392 -6.372 -7.812 + $atom:85_77 $mol @atom:85 0.0 -12.467 -7.007 -4.964 + $atom:85_78 $mol @atom:85 0.0 -11.600 -5.477 -4.663 + $atom:85_79 $mol @atom:85 0.0 -11.507 -6.251 -6.259 + $atom:85_80 $mol @atom:85 0.0 -17.675 -5.258 -3.598 + $atom:85_81 $mol @atom:85 0.0 -15.938 -3.724 -3.313 + $atom:81_10 $mol @atom:81 0.0 -18.749 -7.194 -2.096 + $atom:82_8 $mol @atom:82 0.0 -17.248 -6.883 -2.287 + $atom:85_82 $mol @atom:85 0.0 -19.267 -6.796 -2.989 + $atom:177_9 $mol @atom:177 0.0 -16.454 -7.269 -0.999 + $atom:180_9 $mol @atom:180 0.0 -15.335 -7.967 -1.254 + $atom:178_9 $mol @atom:178 0.0 -16.762 -6.899 0.120 + $atom:171_9 $mol @atom:171 0.0 -14.367 -8.387 -0.248 + $atom:183_9 $mol @atom:183 0.0 -15.240 -8.331 -2.192 + $atom:80_17 $mol @atom:80 0.0 -14.904 -9.451 0.715 + $atom:80_18 $mol @atom:80 0.0 -13.725 -7.242 0.549 + $atom:85_83 $mol @atom:85 0.0 -13.545 -8.861 -0.817 + $atom:85_84 $mol @atom:85 0.0 -15.290 -10.333 0.182 + $atom:85_85 $mol @atom:85 0.0 -15.717 -9.064 1.350 + $atom:85_86 $mol @atom:85 0.0 -14.087 -9.788 1.373 + $atom:85_87 $mol @atom:85 0.0 -14.468 -6.647 1.100 + $atom:85_88 $mol @atom:85 0.0 -13.139 -6.565 -0.089 + $atom:85_89 $mol @atom:85 0.0 -13.036 -7.679 1.290 + $atom:85_90 $mol @atom:85 0.0 -18.877 -8.292 -2.150 + $atom:85_91 $mol @atom:85 0.0 -16.939 -7.505 -3.147 + $atom:80_19 $mol @atom:80 0.0 -20.999 -7.206 -1.036 + $atom:82_9 $mol @atom:82 0.0 -19.540 -6.757 -0.843 + $atom:85_92 $mol @atom:85 0.0 -21.046 -8.300 -1.156 + $atom:85_93 $mol @atom:85 0.0 -21.439 -6.747 -1.936 + $atom:177_10 $mol @atom:177 0.0 -19.578 -5.207 -0.628 + $atom:180_10 $mol @atom:180 0.0 -19.061 -4.828 0.557 + $atom:178_10 $mol @atom:178 0.0 -20.185 -4.465 -1.375 + $atom:171_10 $mol @atom:171 0.0 -18.878 -3.426 0.994 + $atom:183_10 $mol @atom:183 0.0 -18.342 -5.450 0.901 + $atom:80_20 $mol @atom:80 0.0 -19.984 -2.451 0.558 + $atom:80_21 $mol @atom:80 0.0 -17.509 -2.857 0.610 + $atom:85_94 $mol @atom:85 0.0 -18.906 -3.470 2.099 + $atom:85_95 $mol @atom:85 0.0 -20.991 -2.887 0.651 + $atom:85_96 $mol @atom:85 0.0 -19.829 -2.132 -0.485 + $atom:85_97 $mol @atom:85 0.0 -19.955 -1.550 1.193 + $atom:85_98 $mol @atom:85 0.0 -17.405 -2.773 -0.482 + $atom:85_99 $mol @atom:85 0.0 -16.684 -3.475 0.993 + $atom:85_100 $mol @atom:85 0.0 -17.407 -1.849 1.043 + $atom:85_101 $mol @atom:85 0.0 -21.621 -6.939 -0.168 + $atom:85_102 $mol @atom:85 0.0 -19.160 -7.294 0.044 + } + + write("Data Bond List") { + $bond:id1 $atom:81_1 $atom:81_2 + $bond:id2 $atom:81_1 $atom:85_1 + $bond:id3 $atom:81_1 $atom:85_10 + $bond:id4 $atom:81_1 $atom:82_1 + $bond:id5 $atom:81_2 $atom:177_1 + $bond:id6 $atom:81_2 $atom:85_2 + $bond:id7 $atom:81_2 $atom:85_11 + $bond:id8 $atom:177_1 $atom:180_1 + $bond:id9 $atom:177_1 $atom:178_1 + $bond:id10 $atom:180_1 $atom:171_1 + $bond:id11 $atom:180_1 $atom:183_1 + $bond:id12 $atom:171_1 $atom:80_1 + $bond:id13 $atom:171_1 $atom:80_2 + $bond:id14 $atom:85_3 $atom:171_1 + $bond:id15 $atom:85_4 $atom:80_1 + $bond:id16 $atom:85_5 $atom:80_1 + $bond:id17 $atom:85_6 $atom:80_1 + $bond:id18 $atom:85_7 $atom:80_2 + $bond:id19 $atom:85_8 $atom:80_2 + $bond:id20 $atom:85_9 $atom:80_2 + $bond:id21 $atom:81_3 $atom:82_1 + $bond:id22 $atom:81_3 $atom:85_12 + $bond:id23 $atom:81_3 $atom:85_20 + $bond:id24 $atom:81_3 $atom:82_2 + $bond:id25 $atom:177_2 $atom:82_1 + $bond:id26 $atom:85_21 $atom:82_1 + $bond:id27 $atom:177_2 $atom:180_2 + $bond:id28 $atom:177_2 $atom:178_2 + $bond:id29 $atom:180_2 $atom:171_2 + $bond:id30 $atom:180_2 $atom:183_2 + $bond:id31 $atom:171_2 $atom:80_3 + $bond:id32 $atom:171_2 $atom:80_4 + $bond:id33 $atom:85_13 $atom:171_2 + $bond:id34 $atom:85_14 $atom:80_3 + $bond:id35 $atom:85_15 $atom:80_3 + $bond:id36 $atom:85_16 $atom:80_3 + $bond:id37 $atom:85_17 $atom:80_4 + $bond:id38 $atom:85_18 $atom:80_4 + $bond:id39 $atom:85_19 $atom:80_4 + $bond:id40 $atom:81_4 $atom:82_2 + $bond:id41 $atom:81_4 $atom:85_22 + $bond:id42 $atom:81_4 $atom:85_30 + $bond:id43 $atom:81_4 $atom:82_3 + $bond:id44 $atom:177_3 $atom:82_2 + $bond:id45 $atom:85_31 $atom:82_2 + $bond:id46 $atom:177_3 $atom:180_3 + $bond:id47 $atom:177_3 $atom:178_3 + $bond:id48 $atom:180_3 $atom:171_3 + $bond:id49 $atom:180_3 $atom:183_3 + $bond:id50 $atom:171_3 $atom:80_5 + $bond:id51 $atom:171_3 $atom:80_6 + $bond:id52 $atom:85_23 $atom:171_3 + $bond:id53 $atom:85_24 $atom:80_5 + $bond:id54 $atom:85_25 $atom:80_5 + $bond:id55 $atom:85_26 $atom:80_5 + $bond:id56 $atom:85_27 $atom:80_6 + $bond:id57 $atom:85_28 $atom:80_6 + $bond:id58 $atom:85_29 $atom:80_6 + $bond:id59 $atom:81_5 $atom:82_3 + $bond:id60 $atom:81_5 $atom:85_32 + $bond:id61 $atom:81_5 $atom:85_40 + $bond:id62 $atom:81_5 $atom:82_4 + $bond:id63 $atom:177_4 $atom:82_3 + $bond:id64 $atom:85_41 $atom:82_3 + $bond:id65 $atom:177_4 $atom:180_4 + $bond:id66 $atom:177_4 $atom:178_4 + $bond:id67 $atom:180_4 $atom:171_4 + $bond:id68 $atom:180_4 $atom:183_4 + $bond:id69 $atom:171_4 $atom:80_7 + $bond:id70 $atom:171_4 $atom:80_8 + $bond:id71 $atom:85_33 $atom:171_4 + $bond:id72 $atom:85_34 $atom:80_7 + $bond:id73 $atom:85_35 $atom:80_7 + $bond:id74 $atom:85_36 $atom:80_7 + $bond:id75 $atom:85_37 $atom:80_8 + $bond:id76 $atom:85_38 $atom:80_8 + $bond:id77 $atom:85_39 $atom:80_8 + $bond:id78 $atom:81_6 $atom:82_4 + $bond:id79 $atom:81_6 $atom:85_42 + $bond:id80 $atom:81_6 $atom:85_50 + $bond:id81 $atom:81_6 $atom:82_5 + $bond:id82 $atom:177_5 $atom:82_4 + $bond:id83 $atom:85_51 $atom:82_4 + $bond:id84 $atom:177_5 $atom:180_5 + $bond:id85 $atom:177_5 $atom:178_5 + $bond:id86 $atom:180_5 $atom:171_5 + $bond:id87 $atom:180_5 $atom:183_5 + $bond:id88 $atom:171_5 $atom:80_9 + $bond:id89 $atom:171_5 $atom:80_10 + $bond:id90 $atom:85_43 $atom:171_5 + $bond:id91 $atom:85_44 $atom:80_9 + $bond:id92 $atom:85_45 $atom:80_9 + $bond:id93 $atom:85_46 $atom:80_9 + $bond:id94 $atom:85_47 $atom:80_10 + $bond:id95 $atom:85_48 $atom:80_10 + $bond:id96 $atom:85_49 $atom:80_10 + $bond:id97 $atom:81_7 $atom:82_5 + $bond:id98 $atom:81_7 $atom:85_52 + $bond:id99 $atom:81_7 $atom:85_60 + $bond:id100 $atom:81_7 $atom:82_6 + $bond:id101 $atom:177_6 $atom:82_5 + $bond:id102 $atom:85_61 $atom:82_5 + $bond:id103 $atom:177_6 $atom:180_6 + $bond:id104 $atom:177_6 $atom:178_6 + $bond:id105 $atom:180_6 $atom:171_6 + $bond:id106 $atom:180_6 $atom:183_6 + $bond:id107 $atom:171_6 $atom:80_11 + $bond:id108 $atom:171_6 $atom:80_12 + $bond:id109 $atom:85_53 $atom:171_6 + $bond:id110 $atom:85_54 $atom:80_11 + $bond:id111 $atom:85_55 $atom:80_11 + $bond:id112 $atom:85_56 $atom:80_11 + $bond:id113 $atom:85_57 $atom:80_12 + $bond:id114 $atom:85_58 $atom:80_12 + $bond:id115 $atom:85_59 $atom:80_12 + $bond:id116 $atom:81_8 $atom:82_6 + $bond:id117 $atom:81_8 $atom:85_62 + $bond:id118 $atom:81_8 $atom:85_70 + $bond:id119 $atom:81_8 $atom:82_7 + $bond:id120 $atom:177_7 $atom:82_6 + $bond:id121 $atom:85_71 $atom:82_6 + $bond:id122 $atom:177_7 $atom:180_7 + $bond:id123 $atom:177_7 $atom:178_7 + $bond:id124 $atom:180_7 $atom:171_7 + $bond:id125 $atom:180_7 $atom:183_7 + $bond:id126 $atom:171_7 $atom:80_13 + $bond:id127 $atom:171_7 $atom:80_14 + $bond:id128 $atom:85_63 $atom:171_7 + $bond:id129 $atom:85_64 $atom:80_13 + $bond:id130 $atom:85_65 $atom:80_13 + $bond:id131 $atom:85_66 $atom:80_13 + $bond:id132 $atom:85_67 $atom:80_14 + $bond:id133 $atom:85_68 $atom:80_14 + $bond:id134 $atom:85_69 $atom:80_14 + $bond:id135 $atom:81_9 $atom:82_7 + $bond:id136 $atom:81_9 $atom:85_72 + $bond:id137 $atom:81_9 $atom:85_80 + $bond:id138 $atom:81_9 $atom:82_8 + $bond:id139 $atom:177_8 $atom:82_7 + $bond:id140 $atom:85_81 $atom:82_7 + $bond:id141 $atom:177_8 $atom:180_8 + $bond:id142 $atom:177_8 $atom:178_8 + $bond:id143 $atom:180_8 $atom:171_8 + $bond:id144 $atom:180_8 $atom:183_8 + $bond:id145 $atom:171_8 $atom:80_15 + $bond:id146 $atom:171_8 $atom:80_16 + $bond:id147 $atom:85_73 $atom:171_8 + $bond:id148 $atom:85_74 $atom:80_15 + $bond:id149 $atom:85_75 $atom:80_15 + $bond:id150 $atom:85_76 $atom:80_15 + $bond:id151 $atom:85_77 $atom:80_16 + $bond:id152 $atom:85_78 $atom:80_16 + $bond:id153 $atom:85_79 $atom:80_16 + $bond:id154 $atom:81_10 $atom:82_8 + $bond:id155 $atom:81_10 $atom:85_82 + $bond:id156 $atom:81_10 $atom:85_90 + $bond:id157 $atom:81_10 $atom:82_9 + $bond:id158 $atom:177_9 $atom:82_8 + $bond:id159 $atom:85_91 $atom:82_8 + $bond:id160 $atom:177_9 $atom:180_9 + $bond:id161 $atom:177_9 $atom:178_9 + $bond:id162 $atom:180_9 $atom:171_9 + $bond:id163 $atom:180_9 $atom:183_9 + $bond:id164 $atom:171_9 $atom:80_17 + $bond:id165 $atom:171_9 $atom:80_18 + $bond:id166 $atom:85_83 $atom:171_9 + $bond:id167 $atom:85_84 $atom:80_17 + $bond:id168 $atom:85_85 $atom:80_17 + $bond:id169 $atom:85_86 $atom:80_17 + $bond:id170 $atom:85_87 $atom:80_18 + $bond:id171 $atom:85_88 $atom:80_18 + $bond:id172 $atom:85_89 $atom:80_18 + $bond:id173 $atom:80_19 $atom:82_9 + $bond:id174 $atom:85_92 $atom:80_19 + $bond:id175 $atom:85_93 $atom:80_19 + $bond:id176 $atom:85_101 $atom:80_19 + $bond:id177 $atom:177_10 $atom:82_9 + $bond:id178 $atom:85_102 $atom:82_9 + $bond:id179 $atom:177_10 $atom:180_10 + $bond:id180 $atom:177_10 $atom:178_10 + $bond:id181 $atom:180_10 $atom:171_10 + $bond:id182 $atom:180_10 $atom:183_10 + $bond:id183 $atom:171_10 $atom:80_20 + $bond:id184 $atom:171_10 $atom:80_21 + $bond:id185 $atom:85_94 $atom:171_10 + $bond:id186 $atom:85_95 $atom:80_20 + $bond:id187 $atom:85_96 $atom:80_20 + $bond:id188 $atom:85_97 $atom:80_20 + $bond:id189 $atom:85_98 $atom:80_21 + $bond:id190 $atom:85_99 $atom:80_21 + $bond:id191 $atom:85_100 $atom:80_21 + } + +} # end of "PolyNIPAM inherits OPLSAA" type definition diff --git a/tools/moltemplate/tutorial-files/formamide.lt b/tools/moltemplate/tutorial-files/formamide.lt new file mode 100644 index 00000000000..f55fce3e526 --- /dev/null +++ b/tools/moltemplate/tutorial-files/formamide.lt @@ -0,0 +1,37 @@ +# The "oplsaa.lt" file contains force-field parameters, atom type definitions, +# partial charges, masses and bond-angle rules for the atoms in your system. + +_FAM inherits OPLSAA { + + # atom-id mol-id atom-type charge X Y Z # comment + + write('Data Atoms') { + $atom:C00 $mol @atom:177 0.00 0.100014490 0.490422099 0.0 + $atom:O01 $mol @atom:178 0.00 1.091153187 -0.250749643 0.0 + $atom:N02 $mol @atom:179 0.00 -1.121616690 -0.181085754 0.0 + $atom:H03 $mol @atom:182 0.00 -2.013715893 0.272535813 0.0 + $atom:H04 $mol @atom:182 0.00 -1.056768463 -1.190185868 0.0 + $atom:H05 $mol @atom:221 0.00 0.144676387 1.570292021 0.0 + } + + # Note: You don't have to specify the charge in this example because we are + # using the OPLSAA force-field which assigns charge according to + # atom-type. Just leave these numbers as 0.00 for now. + # Note: LAMMPS expects an integer in the 2nd column (the Molecule-ID number). + # If we put "$mol" there, moltemplate will generate this integer for you + + # A list of the bonds in the molecule: + # BondID AtomID1 AtomID2 + + write('Data Bond List') { + $bond:C1 $atom:C00 $atom:O01 + $bond:C2 $atom:C00 $atom:H05 + $bond:C3 $atom:C00 $atom:N02 + $bond:C4 $atom:N02 $atom:H03 + $bond:C5 $atom:N02 $atom:H04 + } + + # In the "Data Bond List" section we don't have to specify the bond type. + # The bond-type will be determined by the atom type (according to "oplsaa.lt") + +} diff --git a/tools/moltemplate/tutorial-files/formamide.xyz b/tools/moltemplate/tutorial-files/formamide.xyz new file mode 100644 index 00000000000..f008dc64a09 --- /dev/null +++ b/tools/moltemplate/tutorial-files/formamide.xyz @@ -0,0 +1,8 @@ +6 + +C 0.100014490 0.490422099 0.0 +O 1.091153187 -0.250749643 0.0 +N -1.121616690 -0.181085754 0.0 +H -2.013715893 0.272535813 0.0 +H -1.056768463 -1.190185868 0.0 +H 0.144676387 1.570292021 0.0 diff --git a/tools/moltemplate/tutorial-files/model.pdb b/tools/moltemplate/tutorial-files/model.pdb new file mode 100644 index 00000000000..c5c74346b31 --- /dev/null +++ b/tools/moltemplate/tutorial-files/model.pdb @@ -0,0 +1,1696 @@ +ATOM 1 O MOL D 1 5.901 7.384 1.103 0.00 0.00 DUM +ATOM 2 H MOL D 1 6.047 8.238 0.581 0.00 0.00 DUM +ATOM 3 H MOL D 1 6.188 7.533 2.057 0.00 0.00 DUM +ATOM 4 O MOL D 2 0.253 14.198 8.269 0.00 0.00 DUM +ATOM 5 H MOL D 2 1.061 13.575 8.111 0.00 0.00 DUM +ATOM 6 H MOL D 2 0.663 15.170 8.563 0.00 0.00 DUM +ATOM 7 O MOL D 3 2.119 7.114 9.433 0.00 0.00 DUM +ATOM 8 H MOL D 3 1.181 6.745 9.485 0.00 0.00 DUM +ATOM 9 H MOL D 3 2.442 7.332 10.361 0.00 0.00 DUM +ATOM 10 O MOL D 4 10.086 24.812 10.097 0.00 0.00 DUM +ATOM 11 H MOL D 4 9.202 24.755 9.598 0.00 0.00 DUM +ATOM 12 H MOL D 4 9.891 25.326 10.952 0.00 0.00 DUM +ATOM 13 O MOL D 5 6.173 15.436 15.260 0.00 0.00 DUM +ATOM 14 H MOL D 5 5.275 15.363 14.780 0.00 0.00 DUM +ATOM 15 H MOL D 5 6.616 14.524 15.117 0.00 0.00 DUM +ATOM 16 O MOL D 6 9.602 7.403 4.964 0.00 0.00 DUM +ATOM 17 H MOL D 6 9.104 6.698 4.514 0.00 0.00 DUM +ATOM 18 H MOL D 6 10.167 7.018 5.685 0.00 0.00 DUM +ATOM 19 O MOL D 7 21.548 24.542 2.255 0.00 0.00 DUM +ATOM 20 H MOL D 7 20.679 25.019 2.046 0.00 0.00 DUM +ATOM 21 H MOL D 7 22.275 24.983 1.693 0.00 0.00 DUM +ATOM 22 O MOL D 8 24.025 2.184 19.714 0.00 0.00 DUM +ATOM 23 H MOL D 8 24.488 2.493 20.574 0.00 0.00 DUM +ATOM 24 H MOL D 8 24.000 1.170 19.816 0.00 0.00 DUM +ATOM 25 O MOL D 9 21.937 22.583 14.285 0.00 0.00 DUM +ATOM 26 H MOL D 9 21.739 22.401 13.319 0.00 0.00 DUM +ATOM 27 H MOL D 9 22.946 22.524 14.306 0.00 0.00 DUM +ATOM 28 O MOL D 10 20.738 3.461 8.366 0.00 0.00 DUM +ATOM 29 H MOL D 10 20.168 2.934 7.727 0.00 0.00 DUM +ATOM 30 H MOL D 10 21.524 2.921 8.646 0.00 0.00 DUM +ATOM 31 O MOL D 11 2.327 11.085 22.264 0.00 0.00 DUM +ATOM 32 H MOL D 11 3.125 10.495 22.627 0.00 0.00 DUM +ATOM 33 H MOL D 11 2.415 11.285 21.254 0.00 0.00 DUM +ATOM 34 O MOL D 12 10.714 19.804 1.926 0.00 0.00 DUM +ATOM 35 H MOL D 12 10.196 19.202 2.623 0.00 0.00 DUM +ATOM 36 H MOL D 12 11.605 20.038 2.326 0.00 0.00 DUM +ATOM 37 O MOL D 13 9.435 3.060 10.078 0.00 0.00 DUM +ATOM 38 H MOL D 13 8.511 2.966 9.593 0.00 0.00 DUM +ATOM 39 H MOL D 13 10.032 2.356 9.682 0.00 0.00 DUM +ATOM 40 O MOL D 14 5.115 5.527 7.435 0.00 0.00 DUM +ATOM 41 H MOL D 14 4.557 6.383 7.278 0.00 0.00 DUM +ATOM 42 H MOL D 14 5.047 5.270 8.440 0.00 0.00 DUM +ATOM 43 O MOL D 15 3.878 12.212 6.650 0.00 0.00 DUM +ATOM 44 H MOL D 15 2.966 12.211 7.130 0.00 0.00 DUM +ATOM 45 H MOL D 15 4.462 12.854 7.135 0.00 0.00 DUM +ATOM 46 O MOL D 16 16.631 18.483 13.900 0.00 0.00 DUM +ATOM 47 H MOL D 16 16.704 19.222 13.182 0.00 0.00 DUM +ATOM 48 H MOL D 16 16.716 18.886 14.818 0.00 0.00 DUM +ATOM 49 O MOL D 17 21.326 2.861 23.137 0.00 0.00 DUM +ATOM 50 H MOL D 17 20.991 2.264 23.902 0.00 0.00 DUM +ATOM 51 H MOL D 17 20.988 3.782 23.374 0.00 0.00 DUM +ATOM 52 O MOL D 18 22.979 7.879 13.848 0.00 0.00 DUM +ATOM 53 H MOL D 18 23.062 7.642 14.860 0.00 0.00 DUM +ATOM 54 H MOL D 18 23.522 8.679 13.705 0.00 0.00 DUM +ATOM 55 O MOL D 19 -0.435 11.889 -0.792 0.00 0.00 DUM +ATOM 56 H MOL D 19 -0.062 12.213 0.100 0.00 0.00 DUM +ATOM 57 H MOL D 19 0.347 11.669 -1.417 0.00 0.00 DUM +ATOM 58 O MOL D 20 4.907 21.410 23.911 0.00 0.00 DUM +ATOM 59 H MOL D 20 5.674 21.145 23.327 0.00 0.00 DUM +ATOM 60 H MOL D 20 4.742 20.659 24.557 0.00 0.00 DUM +ATOM 61 O MOL D 21 2.802 14.452 11.325 0.00 0.00 DUM +ATOM 62 H MOL D 21 2.635 13.466 11.171 0.00 0.00 DUM +ATOM 63 H MOL D 21 3.069 14.817 10.423 0.00 0.00 DUM +ATOM 64 O MOL D 22 3.959 19.873 11.863 0.00 0.00 DUM +ATOM 65 H MOL D 22 4.957 19.852 12.091 0.00 0.00 DUM +ATOM 66 H MOL D 22 3.797 19.153 11.172 0.00 0.00 DUM +ATOM 67 O MOL D 23 20.150 24.543 14.230 0.00 0.00 DUM +ATOM 68 H MOL D 23 20.543 25.272 14.821 0.00 0.00 DUM +ATOM 69 H MOL D 23 20.698 23.694 14.381 0.00 0.00 DUM +ATOM 70 O MOL D 24 16.458 16.780 1.154 0.00 0.00 DUM +ATOM 71 H MOL D 24 17.065 16.593 0.336 0.00 0.00 DUM +ATOM 72 H MOL D 24 16.266 17.766 1.282 0.00 0.00 DUM +ATOM 73 O MOL D 25 17.330 13.811 3.388 0.00 0.00 DUM +ATOM 74 H MOL D 25 17.353 13.342 4.276 0.00 0.00 DUM +ATOM 75 H MOL D 25 16.357 14.034 3.111 0.00 0.00 DUM +ATOM 76 O MOL D 26 2.025 -0.334 10.301 0.00 0.00 DUM +ATOM 77 H MOL D 26 2.570 -0.823 10.970 0.00 0.00 DUM +ATOM 78 H MOL D 26 2.421 0.608 10.163 0.00 0.00 DUM +ATOM 79 O MOL D 27 23.341 4.359 3.903 0.00 0.00 DUM +ATOM 80 H MOL D 27 22.406 4.529 3.513 0.00 0.00 DUM +ATOM 81 H MOL D 27 23.904 5.144 3.720 0.00 0.00 DUM +ATOM 82 O MOL D 28 24.988 14.221 21.972 0.00 0.00 DUM +ATOM 83 H MOL D 28 24.717 14.952 22.598 0.00 0.00 DUM +ATOM 84 H MOL D 28 24.283 13.540 22.045 0.00 0.00 DUM +ATOM 85 O MOL D 29 5.777 9.576 20.498 0.00 0.00 DUM +ATOM 86 H MOL D 29 5.468 9.367 19.573 0.00 0.00 DUM +ATOM 87 H MOL D 29 6.736 9.883 20.524 0.00 0.00 DUM +ATOM 88 O MOL D 30 7.348 4.689 22.905 0.00 0.00 DUM +ATOM 89 H MOL D 30 6.883 5.350 22.323 0.00 0.00 DUM +ATOM 90 H MOL D 30 8.359 4.814 22.631 0.00 0.00 DUM +ATOM 91 O MOL D 31 9.975 15.886 18.874 0.00 0.00 DUM +ATOM 92 H MOL D 31 9.741 16.820 18.586 0.00 0.00 DUM +ATOM 93 H MOL D 31 10.438 15.534 18.046 0.00 0.00 DUM +ATOM 94 O MOL D 32 12.017 11.891 17.471 0.00 0.00 DUM +ATOM 95 H MOL D 32 13.026 11.809 17.093 0.00 0.00 DUM +ATOM 96 H MOL D 32 11.808 12.824 17.137 0.00 0.00 DUM +ATOM 97 O MOL D 33 20.041 24.292 4.779 0.00 0.00 DUM +ATOM 98 H MOL D 33 19.964 24.856 5.606 0.00 0.00 DUM +ATOM 99 H MOL D 33 20.671 24.712 4.077 0.00 0.00 DUM +ATOM 100 O MOL D 34 9.057 11.101 24.080 0.00 0.00 DUM +ATOM 101 H MOL D 34 9.939 11.072 24.570 0.00 0.00 DUM +ATOM 102 H MOL D 34 8.958 11.987 23.585 0.00 0.00 DUM +ATOM 103 O MOL D 35 18.701 13.699 24.336 0.00 0.00 DUM +ATOM 104 H MOL D 35 19.144 13.060 24.984 0.00 0.00 DUM +ATOM 105 H MOL D 35 18.038 13.147 23.802 0.00 0.00 DUM +ATOM 106 O MOL D 36 10.268 7.083 24.510 0.00 0.00 DUM +ATOM 107 H MOL D 36 10.589 6.189 24.174 0.00 0.00 DUM +ATOM 108 H MOL D 36 9.914 6.949 25.470 0.00 0.00 DUM +ATOM 109 O MOL D 37 24.176 0.633 17.355 0.00 0.00 DUM +ATOM 110 H MOL D 37 23.644 0.032 17.973 0.00 0.00 DUM +ATOM 111 H MOL D 37 24.273 1.506 17.886 0.00 0.00 DUM +ATOM 112 O MOL D 38 23.209 1.465 8.698 0.00 0.00 DUM +ATOM 113 H MOL D 38 22.701 0.755 8.130 0.00 0.00 DUM +ATOM 114 H MOL D 38 24.186 1.551 8.326 0.00 0.00 DUM +ATOM 115 O MOL D 39 23.276 5.571 12.154 0.00 0.00 DUM +ATOM 116 H MOL D 39 23.157 6.299 12.836 0.00 0.00 DUM +ATOM 117 H MOL D 39 22.805 5.860 11.311 0.00 0.00 DUM +ATOM 118 O MOL D 40 18.870 2.207 17.821 0.00 0.00 DUM +ATOM 119 H MOL D 40 18.089 2.532 18.454 0.00 0.00 DUM +ATOM 120 H MOL D 40 19.684 2.514 18.353 0.00 0.00 DUM +ATOM 121 O MOL D 41 3.298 19.893 16.711 0.00 0.00 DUM +ATOM 122 H MOL D 41 4.143 19.446 16.958 0.00 0.00 DUM +ATOM 123 H MOL D 41 3.411 20.883 16.805 0.00 0.00 DUM +ATOM 124 O MOL D 42 9.122 16.883 15.483 0.00 0.00 DUM +ATOM 125 H MOL D 42 9.577 15.967 15.135 0.00 0.00 DUM +ATOM 126 H MOL D 42 8.172 16.779 15.215 0.00 0.00 DUM +ATOM 127 O MOL D 43 22.548 10.453 2.334 0.00 0.00 DUM +ATOM 128 H MOL D 43 22.322 11.246 2.943 0.00 0.00 DUM +ATOM 129 H MOL D 43 22.793 10.852 1.448 0.00 0.00 DUM +ATOM 130 O MOL D 44 3.560 8.835 14.463 0.00 0.00 DUM +ATOM 131 H MOL D 44 3.456 8.540 15.432 0.00 0.00 DUM +ATOM 132 H MOL D 44 4.061 9.726 14.473 0.00 0.00 DUM +ATOM 133 O MOL D 45 24.380 0.296 14.740 0.00 0.00 DUM +ATOM 134 H MOL D 45 24.302 0.216 15.771 0.00 0.00 DUM +ATOM 135 H MOL D 45 23.592 0.899 14.466 0.00 0.00 DUM +ATOM 136 O MOL D 46 5.622 20.199 3.993 0.00 0.00 DUM +ATOM 137 H MOL D 46 5.030 19.660 3.355 0.00 0.00 DUM +ATOM 138 H MOL D 46 5.616 21.128 3.600 0.00 0.00 DUM +ATOM 139 O MOL D 47 19.780 21.628 4.031 0.00 0.00 DUM +ATOM 140 H MOL D 47 20.008 22.573 4.397 0.00 0.00 DUM +ATOM 141 H MOL D 47 18.840 21.477 4.128 0.00 0.00 DUM +ATOM 142 O MOL D 48 14.763 13.781 13.914 0.00 0.00 DUM +ATOM 143 H MOL D 48 13.748 13.656 13.934 0.00 0.00 DUM +ATOM 144 H MOL D 48 14.994 14.676 13.528 0.00 0.00 DUM +ATOM 145 O MOL D 49 1.909 17.314 4.295 0.00 0.00 DUM +ATOM 146 H MOL D 49 1.717 16.336 3.966 0.00 0.00 DUM +ATOM 147 H MOL D 49 2.727 17.590 3.696 0.00 0.00 DUM +ATOM 148 O MOL D 50 17.204 10.321 13.163 0.00 0.00 DUM +ATOM 149 H MOL D 50 18.088 10.477 13.640 0.00 0.00 DUM +ATOM 150 H MOL D 50 16.665 9.677 13.709 0.00 0.00 DUM +ATOM 151 O MOL D 51 19.068 5.760 13.124 0.00 0.00 DUM +ATOM 152 H MOL D 51 18.305 5.646 13.801 0.00 0.00 DUM +ATOM 153 H MOL D 51 19.677 4.992 13.133 0.00 0.00 DUM +ATOM 154 O MOL D 52 18.410 9.013 4.451 0.00 0.00 DUM +ATOM 155 H MOL D 52 18.521 8.076 3.958 0.00 0.00 DUM +ATOM 156 H MOL D 52 18.112 8.712 5.406 0.00 0.00 DUM +ATOM 157 O MOL D 53 23.286 14.992 0.838 0.00 0.00 DUM +ATOM 158 H MOL D 53 24.262 15.290 0.967 0.00 0.00 DUM +ATOM 159 H MOL D 53 22.741 15.795 1.217 0.00 0.00 DUM +ATOM 160 O MOL D 54 23.721 16.213 4.483 0.00 0.00 DUM +ATOM 161 H MOL D 54 24.345 16.608 5.178 0.00 0.00 DUM +ATOM 162 H MOL D 54 23.063 15.550 4.891 0.00 0.00 DUM +ATOM 163 O MOL D 55 -0.516 7.442 25.979 0.00 0.00 DUM +ATOM 164 H MOL D 55 -0.927 6.447 25.928 0.00 0.00 DUM +ATOM 165 H MOL D 55 0.374 7.375 25.504 0.00 0.00 DUM +ATOM 166 O MOL D 56 25.983 16.323 1.401 0.00 0.00 DUM +ATOM 167 H MOL D 56 26.575 15.878 0.732 0.00 0.00 DUM +ATOM 168 H MOL D 56 26.150 15.904 2.312 0.00 0.00 DUM +ATOM 169 O MOL D 57 4.040 6.554 19.806 0.00 0.00 DUM +ATOM 170 H MOL D 57 3.029 6.635 20.132 0.00 0.00 DUM +ATOM 171 H MOL D 57 4.055 7.053 18.904 0.00 0.00 DUM +ATOM 172 O MOL D 58 18.391 16.463 12.720 0.00 0.00 DUM +ATOM 173 H MOL D 58 17.706 16.913 13.261 0.00 0.00 DUM +ATOM 174 H MOL D 58 19.141 17.067 12.474 0.00 0.00 DUM +ATOM 175 O MOL D 59 15.965 6.372 5.490 0.00 0.00 DUM +ATOM 176 H MOL D 59 16.091 7.313 5.837 0.00 0.00 DUM +ATOM 177 H MOL D 59 16.417 6.232 4.613 0.00 0.00 DUM +ATOM 178 O MOL D 60 21.235 7.966 6.621 0.00 0.00 DUM +ATOM 179 H MOL D 60 20.488 7.841 7.257 0.00 0.00 DUM +ATOM 180 H MOL D 60 21.973 7.337 6.743 0.00 0.00 DUM +ATOM 181 O MOL D 61 16.352 9.777 21.636 0.00 0.00 DUM +ATOM 182 H MOL D 61 17.326 9.973 21.529 0.00 0.00 DUM +ATOM 183 H MOL D 61 16.268 9.099 22.398 0.00 0.00 DUM +ATOM 184 O MOL D 62 0.696 3.718 17.471 0.00 0.00 DUM +ATOM 185 H MOL D 62 0.317 4.070 18.375 0.00 0.00 DUM +ATOM 186 H MOL D 62 0.988 2.760 17.636 0.00 0.00 DUM +ATOM 187 O MOL D 63 26.026 2.256 7.493 0.00 0.00 DUM +ATOM 188 H MOL D 63 26.563 2.939 8.058 0.00 0.00 DUM +ATOM 189 H MOL D 63 25.738 2.685 6.663 0.00 0.00 DUM +ATOM 190 O MOL D 64 4.316 5.381 9.965 0.00 0.00 DUM +ATOM 191 H MOL D 64 4.625 5.329 10.925 0.00 0.00 DUM +ATOM 192 H MOL D 64 3.334 5.067 9.924 0.00 0.00 DUM +ATOM 193 O MOL D 65 6.083 4.446 1.098 0.00 0.00 DUM +ATOM 194 H MOL D 65 6.468 3.929 0.286 0.00 0.00 DUM +ATOM 195 H MOL D 65 6.192 5.414 0.892 0.00 0.00 DUM +ATOM 196 O MOL D 66 1.009 17.190 14.037 0.00 0.00 DUM +ATOM 197 H MOL D 66 1.691 17.927 13.970 0.00 0.00 DUM +ATOM 198 H MOL D 66 0.124 17.595 14.263 0.00 0.00 DUM +ATOM 199 O MOL D 67 14.049 16.878 10.486 0.00 0.00 DUM +ATOM 200 H MOL D 67 14.129 17.907 10.654 0.00 0.00 DUM +ATOM 201 H MOL D 67 14.221 16.380 11.371 0.00 0.00 DUM +ATOM 202 O MOL D 68 0.366 19.802 4.164 0.00 0.00 DUM +ATOM 203 H MOL D 68 0.966 20.603 4.271 0.00 0.00 DUM +ATOM 204 H MOL D 68 0.911 18.973 4.265 0.00 0.00 DUM +ATOM 205 O MOL D 69 2.437 3.766 5.715 0.00 0.00 DUM +ATOM 206 H MOL D 69 1.446 3.678 5.554 0.00 0.00 DUM +ATOM 207 H MOL D 69 2.507 4.787 5.900 0.00 0.00 DUM +ATOM 208 O MOL D 70 1.489 14.860 18.054 0.00 0.00 DUM +ATOM 209 H MOL D 70 2.381 15.218 18.476 0.00 0.00 DUM +ATOM 210 H MOL D 70 1.447 15.185 17.105 0.00 0.00 DUM +ATOM 211 O MOL D 71 23.586 19.588 3.314 0.00 0.00 DUM +ATOM 212 H MOL D 71 24.041 19.247 2.462 0.00 0.00 DUM +ATOM 213 H MOL D 71 24.336 19.424 3.934 0.00 0.00 DUM +ATOM 214 O MOL D 72 18.801 23.222 25.072 0.00 0.00 DUM +ATOM 215 H MOL D 72 18.620 22.262 25.350 0.00 0.00 DUM +ATOM 216 H MOL D 72 19.754 23.361 25.246 0.00 0.00 DUM +ATOM 217 O MOL D 73 8.694 14.215 0.305 0.00 0.00 DUM +ATOM 218 H MOL D 73 8.204 14.032 -0.524 0.00 0.00 DUM +ATOM 219 H MOL D 73 9.694 14.065 0.067 0.00 0.00 DUM +ATOM 220 O MOL D 74 24.602 8.375 10.282 0.00 0.00 DUM +ATOM 221 H MOL D 74 24.364 9.168 10.919 0.00 0.00 DUM +ATOM 222 H MOL D 74 25.068 8.780 9.431 0.00 0.00 DUM +ATOM 223 O MOL D 75 1.216 11.677 12.434 0.00 0.00 DUM +ATOM 224 H MOL D 75 0.640 11.162 13.064 0.00 0.00 DUM +ATOM 225 H MOL D 75 0.546 12.176 11.821 0.00 0.00 DUM +ATOM 226 O MOL D 76 -0.067 3.124 4.615 0.00 0.00 DUM +ATOM 227 H MOL D 76 -0.821 3.752 4.332 0.00 0.00 DUM +ATOM 228 H MOL D 76 0.241 2.518 3.903 0.00 0.00 DUM +ATOM 229 O MOL D 77 17.011 23.679 7.062 0.00 0.00 DUM +ATOM 230 H MOL D 77 17.880 23.260 7.359 0.00 0.00 DUM +ATOM 231 H MOL D 77 17.204 24.618 6.699 0.00 0.00 DUM +ATOM 232 O MOL D 78 17.354 10.175 2.103 0.00 0.00 DUM +ATOM 233 H MOL D 78 17.512 10.044 3.061 0.00 0.00 DUM +ATOM 234 H MOL D 78 17.961 10.972 1.827 0.00 0.00 DUM +ATOM 235 O MOL D 79 13.569 6.592 19.995 0.00 0.00 DUM +ATOM 236 H MOL D 79 13.847 6.536 20.992 0.00 0.00 DUM +ATOM 237 H MOL D 79 12.541 6.463 20.043 0.00 0.00 DUM +ATOM 238 O MOL D 80 2.404 12.895 3.685 0.00 0.00 DUM +ATOM 239 H MOL D 80 3.309 13.401 3.737 0.00 0.00 DUM +ATOM 240 H MOL D 80 2.316 12.137 4.319 0.00 0.00 DUM +ATOM 241 O MOL D 81 12.066 0.749 21.382 0.00 0.00 DUM +ATOM 242 H MOL D 81 12.822 1.405 21.419 0.00 0.00 DUM +ATOM 243 H MOL D 81 11.264 1.181 21.822 0.00 0.00 DUM +ATOM 244 O MOL D 82 2.783 11.907 19.747 0.00 0.00 DUM +ATOM 245 H MOL D 82 3.185 12.080 18.828 0.00 0.00 DUM +ATOM 246 H MOL D 82 1.899 12.456 19.875 0.00 0.00 DUM +ATOM 247 O MOL D 83 20.535 7.478 1.891 0.00 0.00 DUM +ATOM 248 H MOL D 83 20.745 8.466 2.089 0.00 0.00 DUM +ATOM 249 H MOL D 83 19.822 7.106 2.533 0.00 0.00 DUM +ATOM 250 O MOL D 84 6.694 2.159 5.261 0.00 0.00 DUM +ATOM 251 H MOL D 84 7.600 2.390 4.815 0.00 0.00 DUM +ATOM 252 H MOL D 84 6.132 1.832 4.506 0.00 0.00 DUM +ATOM 253 O MOL D 85 7.373 10.933 16.871 0.00 0.00 DUM +ATOM 254 H MOL D 85 7.822 11.217 17.751 0.00 0.00 DUM +ATOM 255 H MOL D 85 6.673 10.254 17.059 0.00 0.00 DUM +ATOM 256 O MOL D 86 13.242 16.403 15.999 0.00 0.00 DUM +ATOM 257 H MOL D 86 13.202 17.349 15.651 0.00 0.00 DUM +ATOM 258 H MOL D 86 14.215 16.191 16.221 0.00 0.00 DUM +ATOM 259 O MOL D 87 8.436 10.341 21.273 0.00 0.00 DUM +ATOM 260 H MOL D 87 8.585 11.011 21.985 0.00 0.00 DUM +ATOM 261 H MOL D 87 8.523 9.405 21.729 0.00 0.00 DUM +ATOM 262 O MOL D 88 16.011 8.116 14.651 0.00 0.00 DUM +ATOM 263 H MOL D 88 15.132 8.249 15.177 0.00 0.00 DUM +ATOM 264 H MOL D 88 16.818 8.320 15.304 0.00 0.00 DUM +ATOM 265 O MOL D 89 17.684 7.805 19.560 0.00 0.00 DUM +ATOM 266 H MOL D 89 17.489 7.167 20.313 0.00 0.00 DUM +ATOM 267 H MOL D 89 18.672 7.870 19.469 0.00 0.00 DUM +ATOM 268 O MOL D 90 4.032 12.419 17.364 0.00 0.00 DUM +ATOM 269 H MOL D 90 3.659 12.415 16.389 0.00 0.00 DUM +ATOM 270 H MOL D 90 4.354 13.235 17.749 0.00 0.00 DUM +ATOM 271 O MOL D 91 8.024 18.148 8.368 0.00 0.00 DUM +ATOM 272 H MOL D 91 7.772 17.979 9.363 0.00 0.00 DUM +ATOM 273 H MOL D 91 7.605 19.068 8.119 0.00 0.00 DUM +ATOM 274 O MOL D 92 17.668 3.844 19.440 0.00 0.00 DUM +ATOM 275 H MOL D 92 18.300 4.355 20.062 0.00 0.00 DUM +ATOM 276 H MOL D 92 16.788 4.386 19.390 0.00 0.00 DUM +ATOM 277 O MOL D 93 14.400 12.228 16.311 0.00 0.00 DUM +ATOM 278 H MOL D 93 14.456 12.477 15.326 0.00 0.00 DUM +ATOM 279 H MOL D 93 15.341 12.470 16.705 0.00 0.00 DUM +ATOM 280 O MOL D 94 24.404 18.529 23.692 0.00 0.00 DUM +ATOM 281 H MOL D 94 23.493 19.020 23.766 0.00 0.00 DUM +ATOM 282 H MOL D 94 24.230 17.516 23.758 0.00 0.00 DUM +ATOM 283 O MOL D 95 22.731 14.031 5.762 0.00 0.00 DUM +ATOM 284 H MOL D 95 23.723 13.807 5.852 0.00 0.00 DUM +ATOM 285 H MOL D 95 22.294 13.811 6.669 0.00 0.00 DUM +ATOM 286 O MOL D 96 17.116 6.475 21.667 0.00 0.00 DUM +ATOM 287 H MOL D 96 16.156 6.616 22.058 0.00 0.00 DUM +ATOM 288 H MOL D 96 17.664 6.435 22.497 0.00 0.00 DUM +ATOM 289 O MOL D 97 1.181 16.515 9.223 0.00 0.00 DUM +ATOM 290 H MOL D 97 1.908 17.190 9.320 0.00 0.00 DUM +ATOM 291 H MOL D 97 0.715 16.433 10.156 0.00 0.00 DUM +ATOM 292 O MOL D 98 9.670 10.106 11.712 0.00 0.00 DUM +ATOM 293 H MOL D 98 10.113 9.619 10.908 0.00 0.00 DUM +ATOM 294 H MOL D 98 10.172 9.684 12.536 0.00 0.00 DUM +ATOM 295 O MOL D 99 23.737 2.615 24.036 0.00 0.00 DUM +ATOM 296 H MOL D 99 23.777 1.575 24.124 0.00 0.00 DUM +ATOM 297 H MOL D 99 22.793 2.833 23.611 0.00 0.00 DUM +ATOM 298 O MOL D 100 24.265 2.543 0.646 0.00 0.00 DUM +ATOM 299 H MOL D 100 23.302 2.642 1.084 0.00 0.00 DUM +ATOM 300 H MOL D 100 24.136 2.515 -0.376 0.00 0.00 DUM +ATOM 301 O MOL D 101 3.331 11.696 10.459 0.00 0.00 DUM +ATOM 302 H MOL D 101 4.208 11.166 10.375 0.00 0.00 DUM +ATOM 303 H MOL D 101 2.773 11.196 11.149 0.00 0.00 DUM +ATOM 304 O MOL D 102 5.140 9.734 23.358 0.00 0.00 DUM +ATOM 305 H MOL D 102 5.863 9.473 24.031 0.00 0.00 DUM +ATOM 306 H MOL D 102 5.258 9.177 22.513 0.00 0.00 DUM +ATOM 307 O MOL D 103 20.060 18.617 9.565 0.00 0.00 DUM +ATOM 308 H MOL D 103 20.753 18.669 8.902 0.00 0.00 DUM +ATOM 309 H MOL D 103 19.488 19.404 9.409 0.00 0.00 DUM +ATOM 310 O MOL D 104 20.405 8.149 12.458 0.00 0.00 DUM +ATOM 311 H MOL D 104 20.148 7.203 12.627 0.00 0.00 DUM +ATOM 312 H MOL D 104 21.308 8.263 12.882 0.00 0.00 DUM +ATOM 313 O MOL D 105 22.704 10.223 20.168 0.00 0.00 DUM +ATOM 314 H MOL D 105 23.472 10.609 19.627 0.00 0.00 DUM +ATOM 315 H MOL D 105 23.177 9.401 20.627 0.00 0.00 DUM +ATOM 316 O MOL D 106 22.948 6.859 24.048 0.00 0.00 DUM +ATOM 317 H MOL D 106 23.479 7.666 24.242 0.00 0.00 DUM +ATOM 318 H MOL D 106 23.033 6.256 24.877 0.00 0.00 DUM +ATOM 319 O MOL D 107 7.276 9.430 25.228 0.00 0.00 DUM +ATOM 320 H MOL D 107 7.873 10.069 24.708 0.00 0.00 DUM +ATOM 321 H MOL D 107 7.866 8.617 25.400 0.00 0.00 DUM +ATOM 322 O MOL D 108 13.078 20.851 2.863 0.00 0.00 DUM +ATOM 323 H MOL D 108 13.848 20.360 3.298 0.00 0.00 DUM +ATOM 324 H MOL D 108 13.537 21.560 2.344 0.00 0.00 DUM +ATOM 325 O MOL D 109 1.561 7.296 2.442 0.00 0.00 DUM +ATOM 326 H MOL D 109 1.682 7.797 1.525 0.00 0.00 DUM +ATOM 327 H MOL D 109 2.138 6.465 2.327 0.00 0.00 DUM +ATOM 328 O MOL D 110 14.358 14.104 8.849 0.00 0.00 DUM +ATOM 329 H MOL D 110 13.873 14.903 9.295 0.00 0.00 DUM +ATOM 330 H MOL D 110 14.904 14.469 8.047 0.00 0.00 DUM +ATOM 331 O MOL D 111 17.442 24.538 22.556 0.00 0.00 DUM +ATOM 332 H MOL D 111 16.541 25.017 22.594 0.00 0.00 DUM +ATOM 333 H MOL D 111 17.797 24.373 23.517 0.00 0.00 DUM +ATOM 334 O MOL D 112 25.273 23.629 9.748 0.00 0.00 DUM +ATOM 335 H MOL D 112 25.791 24.122 9.031 0.00 0.00 DUM +ATOM 336 H MOL D 112 25.005 24.311 10.408 0.00 0.00 DUM +ATOM 337 O MOL D 113 25.621 6.009 8.106 0.00 0.00 DUM +ATOM 338 H MOL D 113 25.898 6.924 7.675 0.00 0.00 DUM +ATOM 339 H MOL D 113 24.632 5.825 8.054 0.00 0.00 DUM +ATOM 340 O MOL D 114 14.873 19.803 4.722 0.00 0.00 DUM +ATOM 341 H MOL D 114 14.769 20.621 5.366 0.00 0.00 DUM +ATOM 342 H MOL D 114 15.822 19.550 4.649 0.00 0.00 DUM +ATOM 343 O MOL D 115 16.216 19.523 1.504 0.00 0.00 DUM +ATOM 344 H MOL D 115 16.397 19.455 2.492 0.00 0.00 DUM +ATOM 345 H MOL D 115 16.112 20.518 1.266 0.00 0.00 DUM +ATOM 346 O MOL D 116 6.608 19.970 12.975 0.00 0.00 DUM +ATOM 347 H MOL D 116 6.654 20.149 13.907 0.00 0.00 DUM +ATOM 348 H MOL D 116 6.895 20.809 12.462 0.00 0.00 DUM +ATOM 349 O MOL D 117 12.477 1.055 12.511 0.00 0.00 DUM +ATOM 350 H MOL D 117 12.785 1.831 13.115 0.00 0.00 DUM +ATOM 351 H MOL D 117 12.905 1.174 11.627 0.00 0.00 DUM +ATOM 352 O MOL D 118 13.638 12.041 4.841 0.00 0.00 DUM +ATOM 353 H MOL D 118 14.093 11.637 4.046 0.00 0.00 DUM +ATOM 354 H MOL D 118 14.372 11.862 5.590 0.00 0.00 DUM +ATOM 355 O MOL D 119 8.392 12.412 10.115 0.00 0.00 DUM +ATOM 356 H MOL D 119 8.807 12.829 9.275 0.00 0.00 DUM +ATOM 357 H MOL D 119 8.803 11.573 10.385 0.00 0.00 DUM +ATOM 358 O MOL D 120 13.210 21.411 9.841 0.00 0.00 DUM +ATOM 359 H MOL D 120 12.476 21.818 9.290 0.00 0.00 DUM +ATOM 360 H MOL D 120 14.092 21.708 9.499 0.00 0.00 DUM +ATOM 361 O MOL D 121 8.047 3.456 12.686 0.00 0.00 DUM +ATOM 362 H MOL D 121 8.349 3.580 11.739 0.00 0.00 DUM +ATOM 363 H MOL D 121 7.316 2.792 12.552 0.00 0.00 DUM +ATOM 364 O MOL D 122 26.732 25.339 5.444 0.00 0.00 DUM +ATOM 365 H MOL D 122 26.428 25.542 6.416 0.00 0.00 DUM +ATOM 366 H MOL D 122 25.901 25.604 4.928 0.00 0.00 DUM +ATOM 367 O MOL D 123 1.282 14.855 15.144 0.00 0.00 DUM +ATOM 368 H MOL D 123 1.378 15.829 14.772 0.00 0.00 DUM +ATOM 369 H MOL D 123 2.085 14.345 14.821 0.00 0.00 DUM +ATOM 370 O MOL D 124 10.184 18.227 -0.385 0.00 0.00 DUM +ATOM 371 H MOL D 124 10.981 17.658 -0.828 0.00 0.00 DUM +ATOM 372 H MOL D 124 10.553 18.636 0.467 0.00 0.00 DUM +ATOM 373 O MOL D 125 20.594 24.920 20.477 0.00 0.00 DUM +ATOM 374 H MOL D 125 20.598 25.916 20.645 0.00 0.00 DUM +ATOM 375 H MOL D 125 19.634 24.607 20.398 0.00 0.00 DUM +ATOM 376 O MOL D 126 16.804 0.680 2.110 0.00 0.00 DUM +ATOM 377 H MOL D 126 17.422 1.310 2.554 0.00 0.00 DUM +ATOM 378 H MOL D 126 16.746 0.995 1.111 0.00 0.00 DUM +ATOM 379 O MOL D 127 12.533 11.710 10.619 0.00 0.00 DUM +ATOM 380 H MOL D 127 13.529 11.846 10.552 0.00 0.00 DUM +ATOM 381 H MOL D 127 12.251 11.954 11.579 0.00 0.00 DUM +ATOM 382 O MOL D 128 10.697 14.158 2.689 0.00 0.00 DUM +ATOM 383 H MOL D 128 11.384 13.911 3.425 0.00 0.00 DUM +ATOM 384 H MOL D 128 10.250 15.036 2.964 0.00 0.00 DUM +ATOM 385 O MOL D 129 14.584 6.628 22.547 0.00 0.00 DUM +ATOM 386 H MOL D 129 14.773 5.834 23.109 0.00 0.00 DUM +ATOM 387 H MOL D 129 14.065 7.239 23.164 0.00 0.00 DUM +ATOM 388 O MOL D 130 11.562 13.593 25.444 0.00 0.00 DUM +ATOM 389 H MOL D 130 11.781 13.290 24.499 0.00 0.00 DUM +ATOM 390 H MOL D 130 12.391 13.374 25.975 0.00 0.00 DUM +ATOM 391 O MOL D 131 0.016 17.177 6.472 0.00 0.00 DUM +ATOM 392 H MOL D 131 0.550 16.937 7.261 0.00 0.00 DUM +ATOM 393 H MOL D 131 0.644 17.120 5.638 0.00 0.00 DUM +ATOM 394 O MOL D 132 15.342 8.367 18.574 0.00 0.00 DUM +ATOM 395 H MOL D 132 14.582 7.872 18.982 0.00 0.00 DUM +ATOM 396 H MOL D 132 16.103 8.303 19.204 0.00 0.00 DUM +ATOM 397 O MOL D 133 1.327 25.752 15.901 0.00 0.00 DUM +ATOM 398 H MOL D 133 0.779 26.418 15.372 0.00 0.00 DUM +ATOM 399 H MOL D 133 1.696 25.029 15.244 0.00 0.00 DUM +ATOM 400 O MOL D 134 3.587 5.588 1.566 0.00 0.00 DUM +ATOM 401 H MOL D 134 4.266 6.293 1.522 0.00 0.00 DUM +ATOM 402 H MOL D 134 4.193 4.728 1.518 0.00 0.00 DUM +ATOM 403 O MOL D 135 13.466 18.779 14.679 0.00 0.00 DUM +ATOM 404 H MOL D 135 13.296 19.004 13.717 0.00 0.00 DUM +ATOM 405 H MOL D 135 13.318 19.651 15.183 0.00 0.00 DUM +ATOM 406 O MOL D 136 20.373 9.038 9.868 0.00 0.00 DUM +ATOM 407 H MOL D 136 19.601 9.515 9.423 0.00 0.00 DUM +ATOM 408 H MOL D 136 20.126 8.953 10.850 0.00 0.00 DUM +ATOM 409 O MOL D 137 1.926 1.273 18.096 0.00 0.00 DUM +ATOM 410 H MOL D 137 2.855 1.139 18.433 0.00 0.00 DUM +ATOM 411 H MOL D 137 1.819 0.671 17.302 0.00 0.00 DUM +ATOM 412 O MOL D 138 4.522 14.881 4.030 0.00 0.00 DUM +ATOM 413 H MOL D 138 4.849 15.316 3.179 0.00 0.00 DUM +ATOM 414 H MOL D 138 5.109 14.080 4.245 0.00 0.00 DUM +ATOM 415 O MOL D 139 25.374 13.469 10.833 0.00 0.00 DUM +ATOM 416 H MOL D 139 25.683 13.685 9.870 0.00 0.00 DUM +ATOM 417 H MOL D 139 24.366 13.350 10.886 0.00 0.00 DUM +ATOM 418 O MOL D 140 1.279 4.228 9.243 0.00 0.00 DUM +ATOM 419 H MOL D 140 0.695 4.849 8.692 0.00 0.00 DUM +ATOM 420 H MOL D 140 1.072 4.447 10.213 0.00 0.00 DUM +ATOM 421 O MOL D 141 16.656 20.096 8.416 0.00 0.00 DUM +ATOM 422 H MOL D 141 16.989 20.250 9.376 0.00 0.00 DUM +ATOM 423 H MOL D 141 16.465 21.020 7.995 0.00 0.00 DUM +ATOM 424 O MOL D 142 18.328 22.409 21.208 0.00 0.00 DUM +ATOM 425 H MOL D 142 17.623 22.371 20.499 0.00 0.00 DUM +ATOM 426 H MOL D 142 18.135 23.276 21.697 0.00 0.00 DUM +ATOM 427 O MOL D 143 6.973 2.411 8.981 0.00 0.00 DUM +ATOM 428 H MOL D 143 7.170 1.474 8.634 0.00 0.00 DUM +ATOM 429 H MOL D 143 6.877 2.934 8.166 0.00 0.00 DUM +ATOM 430 O MOL D 144 22.515 0.090 11.011 0.00 0.00 DUM +ATOM 431 H MOL D 144 21.692 -0.421 10.766 0.00 0.00 DUM +ATOM 432 H MOL D 144 22.784 0.702 10.260 0.00 0.00 DUM +ATOM 433 O MOL D 145 11.794 2.652 3.503 0.00 0.00 DUM +ATOM 434 H MOL D 145 11.373 2.303 4.385 0.00 0.00 DUM +ATOM 435 H MOL D 145 11.287 2.131 2.822 0.00 0.00 DUM +ATOM 436 O MOL D 146 3.617 23.012 25.652 0.00 0.00 DUM +ATOM 437 H MOL D 146 4.059 22.439 24.988 0.00 0.00 DUM +ATOM 438 H MOL D 146 4.144 23.864 25.699 0.00 0.00 DUM +ATOM 439 O MOL D 147 22.207 18.747 6.849 0.00 0.00 DUM +ATOM 440 H MOL D 147 22.097 19.571 6.284 0.00 0.00 DUM +ATOM 441 H MOL D 147 21.343 18.282 6.667 0.00 0.00 DUM +ATOM 442 O MOL D 148 12.137 7.504 16.151 0.00 0.00 DUM +ATOM 443 H MOL D 148 11.514 7.820 15.448 0.00 0.00 DUM +ATOM 444 H MOL D 148 12.718 8.270 16.408 0.00 0.00 DUM +ATOM 445 O MOL D 149 24.207 25.871 24.371 0.00 0.00 DUM +ATOM 446 H MOL D 149 23.804 25.055 24.691 0.00 0.00 DUM +ATOM 447 H MOL D 149 25.006 25.587 23.850 0.00 0.00 DUM +ATOM 448 O MOL D 150 0.584 1.867 2.365 0.00 0.00 DUM +ATOM 449 H MOL D 150 0.981 1.016 1.993 0.00 0.00 DUM +ATOM 450 H MOL D 150 0.038 2.269 1.615 0.00 0.00 DUM +ATOM 451 O MOL D 151 16.903 12.734 17.202 0.00 0.00 DUM +ATOM 452 H MOL D 151 17.567 13.476 17.041 0.00 0.00 DUM +ATOM 453 H MOL D 151 17.361 11.842 16.983 0.00 0.00 DUM +ATOM 454 O MOL D 152 14.457 8.215 10.949 0.00 0.00 DUM +ATOM 455 H MOL D 152 13.716 8.009 10.283 0.00 0.00 DUM +ATOM 456 H MOL D 152 15.081 7.495 10.682 0.00 0.00 DUM +ATOM 457 O MOL D 153 17.842 19.510 3.809 0.00 0.00 DUM +ATOM 458 H MOL D 153 18.229 19.734 4.717 0.00 0.00 DUM +ATOM 459 H MOL D 153 18.213 18.612 3.538 0.00 0.00 DUM +ATOM 460 O MOL D 154 5.240 11.647 13.330 0.00 0.00 DUM +ATOM 461 H MOL D 154 5.706 10.754 13.217 0.00 0.00 DUM +ATOM 462 H MOL D 154 5.676 12.184 12.570 0.00 0.00 DUM +ATOM 463 O MOL D 155 21.340 9.782 24.378 0.00 0.00 DUM +ATOM 464 H MOL D 155 22.295 9.738 24.614 0.00 0.00 DUM +ATOM 465 H MOL D 155 20.893 10.488 25.005 0.00 0.00 DUM +ATOM 466 O MOL D 156 20.631 0.747 24.832 0.00 0.00 DUM +ATOM 467 H MOL D 156 20.299 0.406 25.778 0.00 0.00 DUM +ATOM 468 H MOL D 156 20.946 -0.118 24.414 0.00 0.00 DUM +ATOM 469 O MOL D 157 9.372 15.735 8.722 0.00 0.00 DUM +ATOM 470 H MOL D 157 9.127 16.677 8.534 0.00 0.00 DUM +ATOM 471 H MOL D 157 10.364 15.663 8.616 0.00 0.00 DUM +ATOM 472 O MOL D 158 4.496 13.904 25.842 0.00 0.00 DUM +ATOM 473 H MOL D 158 3.590 13.530 25.752 0.00 0.00 DUM +ATOM 474 H MOL D 158 4.968 13.770 24.919 0.00 0.00 DUM +ATOM 475 O MOL D 159 2.252 23.941 14.067 0.00 0.00 DUM +ATOM 476 H MOL D 159 2.066 23.255 13.410 0.00 0.00 DUM +ATOM 477 H MOL D 159 2.903 23.547 14.757 0.00 0.00 DUM +ATOM 478 O MOL D 160 12.521 8.356 6.977 0.00 0.00 DUM +ATOM 479 H MOL D 160 12.139 7.653 7.603 0.00 0.00 DUM +ATOM 480 H MOL D 160 11.932 9.186 7.115 0.00 0.00 DUM +ATOM 481 O MOL D 161 8.440 5.622 3.195 0.00 0.00 DUM +ATOM 482 H MOL D 161 8.254 4.629 3.241 0.00 0.00 DUM +ATOM 483 H MOL D 161 7.651 6.126 3.568 0.00 0.00 DUM +ATOM 484 O MOL D 162 25.241 10.853 19.178 0.00 0.00 DUM +ATOM 485 H MOL D 162 25.588 11.772 19.355 0.00 0.00 DUM +ATOM 486 H MOL D 162 25.737 10.335 18.474 0.00 0.00 DUM +ATOM 487 O MOL D 163 10.628 16.441 4.116 0.00 0.00 DUM +ATOM 488 H MOL D 163 11.079 17.203 4.598 0.00 0.00 DUM +ATOM 489 H MOL D 163 11.076 15.555 4.453 0.00 0.00 DUM +ATOM 490 O MOL D 164 5.539 3.650 19.836 0.00 0.00 DUM +ATOM 491 H MOL D 164 5.538 4.664 19.489 0.00 0.00 DUM +ATOM 492 H MOL D 164 4.711 3.495 20.437 0.00 0.00 DUM +ATOM 493 O MOL D 165 9.705 1.975 21.864 0.00 0.00 DUM +ATOM 494 H MOL D 165 9.126 1.937 21.037 0.00 0.00 DUM +ATOM 495 H MOL D 165 9.709 2.979 22.127 0.00 0.00 DUM +ATOM 496 O MOL D 166 11.589 22.771 8.138 0.00 0.00 DUM +ATOM 497 H MOL D 166 11.127 22.022 7.642 0.00 0.00 DUM +ATOM 498 H MOL D 166 10.869 23.302 8.628 0.00 0.00 DUM +ATOM 499 O MOL D 167 3.376 10.463 4.775 0.00 0.00 DUM +ATOM 500 H MOL D 167 3.912 9.620 5.001 0.00 0.00 DUM +ATOM 501 H MOL D 167 3.724 11.180 5.409 0.00 0.00 DUM +ATOM 502 O MOL D 168 13.679 4.926 5.722 0.00 0.00 DUM +ATOM 503 H MOL D 168 14.328 5.730 5.676 0.00 0.00 DUM +ATOM 504 H MOL D 168 13.786 4.253 4.964 0.00 0.00 DUM +ATOM 505 O MOL D 169 2.789 8.303 17.260 0.00 0.00 DUM +ATOM 506 H MOL D 169 2.610 7.326 16.964 0.00 0.00 DUM +ATOM 507 H MOL D 169 1.853 8.791 17.305 0.00 0.00 DUM +ATOM 508 O MOL D 170 1.894 17.251 24.014 0.00 0.00 DUM +ATOM 509 H MOL D 170 1.194 17.789 23.560 0.00 0.00 DUM +ATOM 510 H MOL D 170 1.502 16.430 24.517 0.00 0.00 DUM +ATOM 511 O MOL D 171 16.952 4.511 7.433 0.00 0.00 DUM +ATOM 512 H MOL D 171 17.763 5.053 7.819 0.00 0.00 DUM +ATOM 513 H MOL D 171 16.452 5.094 6.771 0.00 0.00 DUM +ATOM 514 O MOL D 172 7.696 20.844 16.027 0.00 0.00 DUM +ATOM 515 H MOL D 172 8.546 21.236 15.643 0.00 0.00 DUM +ATOM 516 H MOL D 172 7.838 20.438 16.957 0.00 0.00 DUM +ATOM 517 O MOL D 173 14.995 2.353 21.355 0.00 0.00 DUM +ATOM 518 H MOL D 173 15.925 2.195 21.733 0.00 0.00 DUM +ATOM 519 H MOL D 173 15.144 2.214 20.338 0.00 0.00 DUM +ATOM 520 O MOL D 174 15.193 4.907 10.509 0.00 0.00 DUM +ATOM 521 H MOL D 174 15.118 4.062 9.973 0.00 0.00 DUM +ATOM 522 H MOL D 174 16.142 4.966 10.787 0.00 0.00 DUM +ATOM 523 O MOL D 175 6.357 7.145 3.683 0.00 0.00 DUM +ATOM 524 H MOL D 175 5.999 7.959 4.219 0.00 0.00 DUM +ATOM 525 H MOL D 175 5.877 6.230 3.981 0.00 0.00 DUM +ATOM 526 O MOL D 176 21.503 13.644 8.110 0.00 0.00 DUM +ATOM 527 H MOL D 176 20.522 13.860 8.352 0.00 0.00 DUM +ATOM 528 H MOL D 176 22.077 14.066 8.841 0.00 0.00 DUM +ATOM 529 O MOL D 177 21.156 5.141 20.193 0.00 0.00 DUM +ATOM 530 H MOL D 177 22.074 5.209 20.567 0.00 0.00 DUM +ATOM 531 H MOL D 177 21.174 4.565 19.360 0.00 0.00 DUM +ATOM 532 O MOL D 178 16.118 10.971 5.793 0.00 0.00 DUM +ATOM 533 H MOL D 178 17.047 11.168 6.138 0.00 0.00 DUM +ATOM 534 H MOL D 178 15.840 10.201 6.378 0.00 0.00 DUM +ATOM 535 O MOL D 179 18.655 6.493 3.443 0.00 0.00 DUM +ATOM 536 H MOL D 179 19.026 6.119 4.281 0.00 0.00 DUM +ATOM 537 H MOL D 179 18.171 5.779 2.927 0.00 0.00 DUM +ATOM 538 O MOL D 180 13.538 16.626 5.872 0.00 0.00 DUM +ATOM 539 H MOL D 180 14.533 16.819 5.612 0.00 0.00 DUM +ATOM 540 H MOL D 180 12.967 17.464 5.840 0.00 0.00 DUM +ATOM 541 O MOL D 181 6.738 6.740 11.378 0.00 0.00 DUM +ATOM 542 H MOL D 181 6.587 6.073 10.660 0.00 0.00 DUM +ATOM 543 H MOL D 181 7.757 6.752 11.527 0.00 0.00 DUM +ATOM 544 O MOL D 182 16.246 25.796 4.800 0.00 0.00 DUM +ATOM 545 H MOL D 182 16.280 26.009 3.842 0.00 0.00 DUM +ATOM 546 H MOL D 182 16.621 26.538 5.364 0.00 0.00 DUM +ATOM 547 O MOL D 183 13.167 19.356 11.821 0.00 0.00 DUM +ATOM 548 H MOL D 183 13.291 20.239 11.295 0.00 0.00 DUM +ATOM 549 H MOL D 183 12.156 19.161 11.886 0.00 0.00 DUM +ATOM 550 O MOL D 184 13.035 7.738 13.266 0.00 0.00 DUM +ATOM 551 H MOL D 184 13.129 6.776 13.455 0.00 0.00 DUM +ATOM 552 H MOL D 184 13.553 7.903 12.438 0.00 0.00 DUM +ATOM 553 O MOL D 185 24.945 25.544 11.961 0.00 0.00 DUM +ATOM 554 H MOL D 185 24.700 25.983 12.802 0.00 0.00 DUM +ATOM 555 H MOL D 185 23.995 25.629 11.434 0.00 0.00 DUM +ATOM 556 O MOL D 186 0.462 25.503 8.047 0.00 0.00 DUM +ATOM 557 H MOL D 186 1.105 25.502 8.852 0.00 0.00 DUM +ATOM 558 H MOL D 186 0.167 26.461 7.934 0.00 0.00 DUM +ATOM 559 O MOL D 187 3.411 24.214 7.007 0.00 0.00 DUM +ATOM 560 H MOL D 187 3.698 24.551 6.098 0.00 0.00 DUM +ATOM 561 H MOL D 187 2.662 24.846 7.324 0.00 0.00 DUM +ATOM 562 O MOL D 188 9.190 18.339 17.618 0.00 0.00 DUM +ATOM 563 H MOL D 188 9.159 17.871 16.683 0.00 0.00 DUM +ATOM 564 H MOL D 188 9.627 19.219 17.485 0.00 0.00 DUM +ATOM 565 O MOL D 189 16.585 12.203 23.458 0.00 0.00 DUM +ATOM 566 H MOL D 189 16.874 11.661 22.648 0.00 0.00 DUM +ATOM 567 H MOL D 189 16.553 11.581 24.203 0.00 0.00 DUM +ATOM 568 O MOL D 190 6.748 22.615 11.441 0.00 0.00 DUM +ATOM 569 H MOL D 190 7.277 23.336 11.955 0.00 0.00 DUM +ATOM 570 H MOL D 190 6.071 22.955 10.825 0.00 0.00 DUM +ATOM 571 O MOL D 191 24.597 18.436 14.308 0.00 0.00 DUM +ATOM 572 H MOL D 191 24.015 17.992 13.653 0.00 0.00 DUM +ATOM 573 H MOL D 191 24.993 19.241 13.796 0.00 0.00 DUM +ATOM 574 O MOL D 192 8.759 13.850 20.292 0.00 0.00 DUM +ATOM 575 H MOL D 192 8.770 13.108 19.560 0.00 0.00 DUM +ATOM 576 H MOL D 192 9.047 14.717 19.880 0.00 0.00 DUM +ATOM 577 O MOL D 193 22.351 24.873 7.745 0.00 0.00 DUM +ATOM 578 H MOL D 193 22.021 24.680 6.855 0.00 0.00 DUM +ATOM 579 H MOL D 193 22.447 23.963 8.240 0.00 0.00 DUM +ATOM 580 O MOL D 194 13.634 6.642 2.412 0.00 0.00 DUM +ATOM 581 H MOL D 194 13.626 7.476 2.975 0.00 0.00 DUM +ATOM 582 H MOL D 194 12.833 6.062 2.725 0.00 0.00 DUM +ATOM 583 O MOL D 195 8.251 24.790 25.655 0.00 0.00 DUM +ATOM 584 H MOL D 195 8.550 25.732 25.625 0.00 0.00 DUM +ATOM 585 H MOL D 195 9.036 24.150 25.767 0.00 0.00 DUM +ATOM 586 O MOL D 196 8.637 4.209 15.226 0.00 0.00 DUM +ATOM 587 H MOL D 196 8.467 3.860 14.303 0.00 0.00 DUM +ATOM 588 H MOL D 196 7.877 4.884 15.363 0.00 0.00 DUM +ATOM 589 O MOL D 197 22.757 12.520 25.992 0.00 0.00 DUM +ATOM 590 H MOL D 197 23.464 12.397 25.295 0.00 0.00 DUM +ATOM 591 H MOL D 197 22.821 13.454 26.443 0.00 0.00 DUM +ATOM 592 O MOL D 198 20.281 4.242 4.569 0.00 0.00 DUM +ATOM 593 H MOL D 198 21.124 4.375 5.118 0.00 0.00 DUM +ATOM 594 H MOL D 198 19.851 3.382 4.987 0.00 0.00 DUM +ATOM 595 O MOL D 199 20.829 5.141 26.721 0.00 0.00 DUM +ATOM 596 H MOL D 199 20.728 6.085 27.148 0.00 0.00 DUM +ATOM 597 H MOL D 199 20.205 5.095 25.948 0.00 0.00 DUM +ATOM 598 O MOL D 200 17.356 1.647 25.745 0.00 0.00 DUM +ATOM 599 H MOL D 200 18.274 1.987 25.591 0.00 0.00 DUM +ATOM 600 H MOL D 200 16.807 2.475 25.695 0.00 0.00 DUM +ATOM 601 O MOL D 201 7.635 24.934 12.322 0.00 0.00 DUM +ATOM 602 H MOL D 201 6.841 25.540 12.174 0.00 0.00 DUM +ATOM 603 H MOL D 201 8.396 25.527 12.575 0.00 0.00 DUM +ATOM 604 O MOL D 202 20.304 21.599 1.427 0.00 0.00 DUM +ATOM 605 H MOL D 202 20.178 21.798 2.440 0.00 0.00 DUM +ATOM 606 H MOL D 202 19.665 20.927 1.121 0.00 0.00 DUM +ATOM 607 O MOL D 203 5.193 25.003 0.556 0.00 0.00 DUM +ATOM 608 H MOL D 203 5.386 25.540 1.438 0.00 0.00 DUM +ATOM 609 H MOL D 203 6.078 24.576 0.326 0.00 0.00 DUM +ATOM 610 O MOL D 204 14.378 2.567 14.211 0.00 0.00 DUM +ATOM 611 H MOL D 204 14.430 1.965 15.047 0.00 0.00 DUM +ATOM 612 H MOL D 204 15.306 2.600 13.718 0.00 0.00 DUM +ATOM 613 O MOL D 205 3.763 5.881 23.772 0.00 0.00 DUM +ATOM 614 H MOL D 205 3.218 5.057 23.663 0.00 0.00 DUM +ATOM 615 H MOL D 205 4.703 5.563 23.799 0.00 0.00 DUM +ATOM 616 O MOL D 206 20.816 12.198 11.606 0.00 0.00 DUM +ATOM 617 H MOL D 206 20.391 11.779 12.437 0.00 0.00 DUM +ATOM 618 H MOL D 206 20.151 12.349 10.896 0.00 0.00 DUM +ATOM 619 O MOL D 207 17.769 8.038 6.869 0.00 0.00 DUM +ATOM 620 H MOL D 207 18.263 7.421 7.549 0.00 0.00 DUM +ATOM 621 H MOL D 207 17.045 8.553 7.349 0.00 0.00 DUM +ATOM 622 O MOL D 208 25.129 11.102 15.077 0.00 0.00 DUM +ATOM 623 H MOL D 208 25.523 10.675 15.881 0.00 0.00 DUM +ATOM 624 H MOL D 208 24.957 12.078 15.218 0.00 0.00 DUM +ATOM 625 O MOL D 209 5.400 4.707 4.706 0.00 0.00 DUM +ATOM 626 H MOL D 209 5.690 3.722 4.861 0.00 0.00 DUM +ATOM 627 H MOL D 209 5.271 5.046 5.644 0.00 0.00 DUM +ATOM 628 O MOL D 210 13.860 24.728 19.089 0.00 0.00 DUM +ATOM 629 H MOL D 210 14.117 25.603 18.601 0.00 0.00 DUM +ATOM 630 H MOL D 210 12.835 24.819 19.271 0.00 0.00 DUM +ATOM 631 O MOL D 211 4.549 15.742 9.034 0.00 0.00 DUM +ATOM 632 H MOL D 211 3.920 15.889 8.221 0.00 0.00 DUM +ATOM 633 H MOL D 211 5.065 14.941 8.842 0.00 0.00 DUM +ATOM 634 O MOL D 212 26.243 4.919 19.765 0.00 0.00 DUM +ATOM 635 H MOL D 212 25.967 4.309 20.613 0.00 0.00 DUM +ATOM 636 H MOL D 212 26.936 5.593 20.153 0.00 0.00 DUM +ATOM 637 O MOL D 213 17.902 9.878 9.281 0.00 0.00 DUM +ATOM 638 H MOL D 213 17.769 10.347 8.354 0.00 0.00 DUM +ATOM 639 H MOL D 213 17.310 10.280 9.951 0.00 0.00 DUM +ATOM 640 O MOL D 214 13.372 9.839 22.117 0.00 0.00 DUM +ATOM 641 H MOL D 214 14.351 9.796 22.011 0.00 0.00 DUM +ATOM 642 H MOL D 214 13.049 10.286 21.309 0.00 0.00 DUM +ATOM 643 O MOL D 215 16.572 4.122 26.099 0.00 0.00 DUM +ATOM 644 H MOL D 215 16.548 4.553 27.024 0.00 0.00 DUM +ATOM 645 H MOL D 215 15.772 4.516 25.634 0.00 0.00 DUM +ATOM 646 O MOL D 216 4.279 9.913 2.124 0.00 0.00 DUM +ATOM 647 H MOL D 216 3.818 10.258 2.981 0.00 0.00 DUM +ATOM 648 H MOL D 216 5.282 10.017 2.212 0.00 0.00 DUM +ATOM 649 O MOL D 217 14.028 5.186 15.892 0.00 0.00 DUM +ATOM 650 H MOL D 217 13.165 4.608 15.979 0.00 0.00 DUM +ATOM 651 H MOL D 217 13.684 6.111 16.025 0.00 0.00 DUM +ATOM 652 O MOL D 218 4.070 18.224 2.479 0.00 0.00 DUM +ATOM 653 H MOL D 218 4.635 17.440 2.277 0.00 0.00 DUM +ATOM 654 H MOL D 218 4.035 18.678 1.546 0.00 0.00 DUM +ATOM 655 O MOL D 219 22.690 15.504 9.813 0.00 0.00 DUM +ATOM 656 H MOL D 219 21.907 15.866 10.273 0.00 0.00 DUM +ATOM 657 H MOL D 219 23.116 16.197 9.243 0.00 0.00 DUM +ATOM 658 O MOL D 220 3.408 16.718 6.712 0.00 0.00 DUM +ATOM 659 H MOL D 220 3.658 17.647 6.860 0.00 0.00 DUM +ATOM 660 H MOL D 220 3.315 16.578 5.687 0.00 0.00 DUM +ATOM 661 O MOL D 221 3.325 7.441 6.956 0.00 0.00 DUM +ATOM 662 H MOL D 221 2.793 7.327 7.848 0.00 0.00 DUM +ATOM 663 H MOL D 221 2.647 7.690 6.193 0.00 0.00 DUM +ATOM 664 O MOL D 222 4.413 19.524 7.165 0.00 0.00 DUM +ATOM 665 H MOL D 222 4.023 20.459 7.029 0.00 0.00 DUM +ATOM 666 H MOL D 222 5.144 19.422 6.483 0.00 0.00 DUM +ATOM 667 O MOL D 223 17.884 16.250 24.718 0.00 0.00 DUM +ATOM 668 H MOL D 223 18.226 15.317 24.444 0.00 0.00 DUM +ATOM 669 H MOL D 223 17.144 16.496 24.095 0.00 0.00 DUM +ATOM 670 O MOL D 224 1.796 12.469 1.034 0.00 0.00 DUM +ATOM 671 H MOL D 224 2.021 12.670 2.022 0.00 0.00 DUM +ATOM 672 H MOL D 224 2.266 11.615 0.763 0.00 0.00 DUM +ATOM 673 O MOL D 225 23.383 21.695 10.803 0.00 0.00 DUM +ATOM 674 H MOL D 225 23.938 21.254 11.562 0.00 0.00 DUM +ATOM 675 H MOL D 225 24.109 22.256 10.381 0.00 0.00 DUM +ATOM 676 O MOL D 226 22.025 24.286 24.196 0.00 0.00 DUM +ATOM 677 H MOL D 226 21.855 23.862 23.292 0.00 0.00 DUM +ATOM 678 H MOL D 226 22.105 23.467 24.811 0.00 0.00 DUM +ATOM 679 O MOL D 227 20.023 1.459 5.215 0.00 0.00 DUM +ATOM 680 H MOL D 227 19.880 0.824 5.990 0.00 0.00 DUM +ATOM 681 H MOL D 227 21.064 1.537 5.095 0.00 0.00 DUM +ATOM 682 O MOL D 228 9.095 7.286 0.882 0.00 0.00 DUM +ATOM 683 H MOL D 228 8.644 6.662 1.537 0.00 0.00 DUM +ATOM 684 H MOL D 228 9.511 8.042 1.398 0.00 0.00 DUM +ATOM 685 O MOL D 229 14.947 16.456 12.968 0.00 0.00 DUM +ATOM 686 H MOL D 229 14.086 16.777 13.462 0.00 0.00 DUM +ATOM 687 H MOL D 229 15.676 17.064 13.185 0.00 0.00 DUM +ATOM 688 O MOL D 230 23.743 15.792 24.154 0.00 0.00 DUM +ATOM 689 H MOL D 230 23.002 15.240 23.726 0.00 0.00 DUM +ATOM 690 H MOL D 230 23.752 15.564 25.163 0.00 0.00 DUM +ATOM 691 O MOL D 231 0.526 1.915 12.022 0.00 0.00 DUM +ATOM 692 H MOL D 231 0.259 0.927 11.787 0.00 0.00 DUM +ATOM 693 H MOL D 231 0.152 2.542 11.310 0.00 0.00 DUM +ATOM 694 O MOL D 232 19.166 9.836 22.068 0.00 0.00 DUM +ATOM 695 H MOL D 232 19.670 10.248 21.296 0.00 0.00 DUM +ATOM 696 H MOL D 232 19.801 9.829 22.838 0.00 0.00 DUM +ATOM 697 O MOL D 233 25.820 4.749 11.337 0.00 0.00 DUM +ATOM 698 H MOL D 233 26.319 5.142 12.096 0.00 0.00 DUM +ATOM 699 H MOL D 233 24.855 4.846 11.510 0.00 0.00 DUM +ATOM 700 O MOL D 234 17.935 13.923 11.529 0.00 0.00 DUM +ATOM 701 H MOL D 234 18.068 14.861 11.931 0.00 0.00 DUM +ATOM 702 H MOL D 234 17.082 13.467 11.905 0.00 0.00 DUM +ATOM 703 O MOL D 235 16.362 5.362 14.213 0.00 0.00 DUM +ATOM 704 H MOL D 235 16.336 6.390 14.316 0.00 0.00 DUM +ATOM 705 H MOL D 235 15.583 5.039 14.785 0.00 0.00 DUM +ATOM 706 O MOL D 236 11.361 4.135 15.670 0.00 0.00 DUM +ATOM 707 H MOL D 236 10.454 4.490 15.396 0.00 0.00 DUM +ATOM 708 H MOL D 236 11.668 3.579 14.859 0.00 0.00 DUM +ATOM 709 O MOL D 237 18.959 4.070 24.592 0.00 0.00 DUM +ATOM 710 H MOL D 237 19.409 4.737 24.007 0.00 0.00 DUM +ATOM 711 H MOL D 237 18.160 4.534 24.973 0.00 0.00 DUM +ATOM 712 O MOL D 238 6.375 13.339 11.635 0.00 0.00 DUM +ATOM 713 H MOL D 238 6.286 14.346 11.590 0.00 0.00 DUM +ATOM 714 H MOL D 238 7.194 13.097 11.100 0.00 0.00 DUM +ATOM 715 O MOL D 239 10.119 20.552 6.703 0.00 0.00 DUM +ATOM 716 H MOL D 239 9.268 20.718 6.141 0.00 0.00 DUM +ATOM 717 H MOL D 239 9.865 20.176 7.616 0.00 0.00 DUM +ATOM 718 O MOL D 240 12.712 6.630 9.494 0.00 0.00 DUM +ATOM 719 H MOL D 240 13.095 5.891 8.910 0.00 0.00 DUM +ATOM 720 H MOL D 240 11.985 6.275 10.098 0.00 0.00 DUM +ATOM 721 O MOL D 241 18.572 20.346 25.645 0.00 0.00 DUM +ATOM 722 H MOL D 241 17.853 19.717 25.962 0.00 0.00 DUM +ATOM 723 H MOL D 241 19.080 19.968 24.852 0.00 0.00 DUM +ATOM 724 O MOL D 242 20.658 0.628 16.003 0.00 0.00 DUM +ATOM 725 H MOL D 242 19.737 0.993 16.232 0.00 0.00 DUM +ATOM 726 H MOL D 242 21.400 0.956 16.651 0.00 0.00 DUM +ATOM 727 O MOL D 243 26.143 7.512 12.474 0.00 0.00 DUM +ATOM 728 H MOL D 243 27.175 7.634 12.452 0.00 0.00 DUM +ATOM 729 H MOL D 243 25.693 7.697 11.546 0.00 0.00 DUM +ATOM 730 O MOL D 244 10.842 18.552 9.413 0.00 0.00 DUM +ATOM 731 H MOL D 244 9.884 18.248 9.326 0.00 0.00 DUM +ATOM 732 H MOL D 244 11.472 17.837 9.012 0.00 0.00 DUM +ATOM 733 O MOL D 245 25.018 13.797 15.599 0.00 0.00 DUM +ATOM 734 H MOL D 245 25.898 14.204 15.316 0.00 0.00 DUM +ATOM 735 H MOL D 245 24.810 14.031 16.562 0.00 0.00 DUM +ATOM 736 O MOL D 246 21.689 4.517 16.403 0.00 0.00 DUM +ATOM 737 H MOL D 246 20.909 4.310 15.768 0.00 0.00 DUM +ATOM 738 H MOL D 246 22.511 4.354 15.870 0.00 0.00 DUM +ATOM 739 O MOL D 247 22.982 25.279 19.151 0.00 0.00 DUM +ATOM 740 H MOL D 247 23.453 24.627 19.743 0.00 0.00 DUM +ATOM 741 H MOL D 247 22.017 25.212 19.503 0.00 0.00 DUM +ATOM 742 O MOL D 248 10.608 6.518 20.565 0.00 0.00 DUM +ATOM 743 H MOL D 248 10.617 6.261 19.561 0.00 0.00 DUM +ATOM 744 H MOL D 248 9.804 7.162 20.572 0.00 0.00 DUM +ATOM 745 O MOL D 249 11.981 24.202 22.750 0.00 0.00 DUM +ATOM 746 H MOL D 249 12.043 25.046 22.180 0.00 0.00 DUM +ATOM 747 H MOL D 249 12.348 23.369 22.274 0.00 0.00 DUM +ATOM 748 O MOL D 250 15.003 22.218 6.050 0.00 0.00 DUM +ATOM 749 H MOL D 250 15.825 22.708 6.533 0.00 0.00 DUM +ATOM 750 H MOL D 250 14.105 22.724 6.125 0.00 0.00 DUM +ATOM 751 O MOL D 251 26.297 20.568 23.133 0.00 0.00 DUM +ATOM 752 H MOL D 251 25.891 20.730 22.197 0.00 0.00 DUM +ATOM 753 H MOL D 251 25.870 19.705 23.456 0.00 0.00 DUM +ATOM 754 O MOL D 252 18.760 11.415 6.854 0.00 0.00 DUM +ATOM 755 H MOL D 252 19.004 12.224 7.465 0.00 0.00 DUM +ATOM 756 H MOL D 252 19.535 10.965 6.504 0.00 0.00 DUM +ATOM 757 O MOL D 253 18.551 21.061 10.029 0.00 0.00 DUM +ATOM 758 H MOL D 253 18.609 21.823 9.348 0.00 0.00 DUM +ATOM 759 H MOL D 253 19.294 21.171 10.774 0.00 0.00 DUM +ATOM 760 O MOL D 254 22.454 7.292 16.574 0.00 0.00 DUM +ATOM 761 H MOL D 254 22.220 6.294 16.404 0.00 0.00 DUM +ATOM 762 H MOL D 254 23.141 7.325 17.263 0.00 0.00 DUM +ATOM 763 O MOL D 255 17.897 -0.499 20.076 0.00 0.00 DUM +ATOM 764 H MOL D 255 18.121 0.477 19.958 0.00 0.00 DUM +ATOM 765 H MOL D 255 17.465 -0.672 20.986 0.00 0.00 DUM +ATOM 766 O MOL D 256 5.198 26.504 3.105 0.00 0.00 DUM +ATOM 767 H MOL D 256 4.595 25.769 3.472 0.00 0.00 DUM +ATOM 768 H MOL D 256 4.586 27.287 2.927 0.00 0.00 DUM +ATOM 769 O MOL D 257 15.819 24.270 11.785 0.00 0.00 DUM +ATOM 770 H MOL D 257 15.115 24.216 12.463 0.00 0.00 DUM +ATOM 771 H MOL D 257 16.215 25.204 11.819 0.00 0.00 DUM +ATOM 772 O MOL D 258 4.211 1.161 25.064 0.00 0.00 DUM +ATOM 773 H MOL D 258 4.968 1.853 24.807 0.00 0.00 DUM +ATOM 774 H MOL D 258 4.690 0.442 25.579 0.00 0.00 DUM +ATOM 775 O MOL D 259 12.645 4.253 8.017 0.00 0.00 DUM +ATOM 776 H MOL D 259 12.927 4.505 7.061 0.00 0.00 DUM +ATOM 777 H MOL D 259 13.074 3.431 8.344 0.00 0.00 DUM +ATOM 778 O MOL D 260 23.100 11.662 10.458 0.00 0.00 DUM +ATOM 779 H MOL D 260 22.917 11.294 9.542 0.00 0.00 DUM +ATOM 780 H MOL D 260 22.211 11.847 10.881 0.00 0.00 DUM +ATOM 781 O MOL D 261 22.053 1.470 13.794 0.00 0.00 DUM +ATOM 782 H MOL D 261 22.116 0.824 13.048 0.00 0.00 DUM +ATOM 783 H MOL D 261 21.397 1.084 14.466 0.00 0.00 DUM +ATOM 784 O MOL D 262 25.968 9.026 16.855 0.00 0.00 DUM +ATOM 785 H MOL D 262 25.318 8.722 17.531 0.00 0.00 DUM +ATOM 786 H MOL D 262 25.851 8.544 15.977 0.00 0.00 DUM +ATOM 787 O MOL D 263 14.872 15.185 2.615 0.00 0.00 DUM +ATOM 788 H MOL D 263 15.254 15.696 1.852 0.00 0.00 DUM +ATOM 789 H MOL D 263 14.336 14.427 2.189 0.00 0.00 DUM +ATOM 790 O MOL D 264 18.739 3.852 15.745 0.00 0.00 DUM +ATOM 791 H MOL D 264 18.780 3.077 16.452 0.00 0.00 DUM +ATOM 792 H MOL D 264 17.779 4.211 15.566 0.00 0.00 DUM +ATOM 793 O MOL D 265 14.118 6.785 -0.502 0.00 0.00 DUM +ATOM 794 H MOL D 265 14.231 7.814 -0.543 0.00 0.00 DUM +ATOM 795 H MOL D 265 13.895 6.539 0.488 0.00 0.00 DUM +ATOM 796 O MOL D 266 16.862 1.707 7.061 0.00 0.00 DUM +ATOM 797 H MOL D 266 16.028 1.689 7.647 0.00 0.00 DUM +ATOM 798 H MOL D 266 17.014 2.719 7.128 0.00 0.00 DUM +ATOM 799 O MOL D 267 0.318 9.114 22.894 0.00 0.00 DUM +ATOM 800 H MOL D 267 0.858 8.538 23.537 0.00 0.00 DUM +ATOM 801 H MOL D 267 0.860 9.962 22.678 0.00 0.00 DUM +ATOM 802 O MOL D 268 16.320 22.372 1.481 0.00 0.00 DUM +ATOM 803 H MOL D 268 16.607 22.756 2.400 0.00 0.00 DUM +ATOM 804 H MOL D 268 17.098 22.465 0.794 0.00 0.00 DUM +ATOM 805 O MOL D 269 4.938 22.488 2.732 0.00 0.00 DUM +ATOM 806 H MOL D 269 5.878 22.837 2.590 0.00 0.00 DUM +ATOM 807 H MOL D 269 4.437 23.236 3.200 0.00 0.00 DUM +ATOM 808 O MOL D 270 21.785 2.793 1.367 0.00 0.00 DUM +ATOM 809 H MOL D 270 21.165 2.032 1.563 0.00 0.00 DUM +ATOM 810 H MOL D 270 21.178 3.572 1.169 0.00 0.00 DUM +ATOM 811 O MOL D 271 5.952 15.954 11.532 0.00 0.00 DUM +ATOM 812 H MOL D 271 5.494 16.047 10.641 0.00 0.00 DUM +ATOM 813 H MOL D 271 5.270 15.965 12.276 0.00 0.00 DUM +ATOM 814 O MOL D 272 17.947 7.049 10.761 0.00 0.00 DUM +ATOM 815 H MOL D 272 17.822 8.017 10.582 0.00 0.00 DUM +ATOM 816 H MOL D 272 18.491 6.854 11.606 0.00 0.00 DUM +ATOM 817 O MOL D 273 8.732 13.666 23.072 0.00 0.00 DUM +ATOM 818 H MOL D 273 9.530 14.203 23.339 0.00 0.00 DUM +ATOM 819 H MOL D 273 8.725 13.765 22.129 0.00 0.00 DUM +ATOM 820 O MOL D 274 3.619 18.361 9.483 0.00 0.00 DUM +ATOM 821 H MOL D 274 4.144 17.515 9.303 0.00 0.00 DUM +ATOM 822 H MOL D 274 3.519 18.925 8.650 0.00 0.00 DUM +ATOM 823 O MOL D 275 12.111 17.165 24.017 0.00 0.00 DUM +ATOM 824 H MOL D 275 12.484 16.355 24.473 0.00 0.00 DUM +ATOM 825 H MOL D 275 11.657 16.977 23.162 0.00 0.00 DUM +ATOM 826 O MOL D 276 11.915 18.786 5.633 0.00 0.00 DUM +ATOM 827 H MOL D 276 12.687 19.324 5.215 0.00 0.00 DUM +ATOM 828 H MOL D 276 11.313 19.445 6.110 0.00 0.00 DUM +ATOM 829 O MOL D 277 12.856 9.464 3.095 0.00 0.00 DUM +ATOM 830 H MOL D 277 12.414 8.970 3.875 0.00 0.00 DUM +ATOM 831 H MOL D 277 12.237 9.331 2.331 0.00 0.00 DUM +ATOM 832 O MOL D 278 17.463 9.093 16.726 0.00 0.00 DUM +ATOM 833 H MOL D 278 18.408 9.185 16.997 0.00 0.00 DUM +ATOM 834 H MOL D 278 16.914 8.720 17.560 0.00 0.00 DUM +ATOM 835 O MOL D 279 20.915 21.478 11.614 0.00 0.00 DUM +ATOM 836 H MOL D 279 21.890 21.573 11.298 0.00 0.00 DUM +ATOM 837 H MOL D 279 20.805 20.521 11.903 0.00 0.00 DUM +ATOM 838 O MOL D 280 1.397 13.680 22.869 0.00 0.00 DUM +ATOM 839 H MOL D 280 1.895 12.807 22.632 0.00 0.00 DUM +ATOM 840 H MOL D 280 0.507 13.703 22.394 0.00 0.00 DUM +ATOM 841 O MOL D 281 11.216 25.261 19.087 0.00 0.00 DUM +ATOM 842 H MOL D 281 10.588 25.812 18.536 0.00 0.00 DUM +ATOM 843 H MOL D 281 11.526 25.839 19.841 0.00 0.00 DUM +ATOM 844 O MOL D 282 7.988 14.189 3.873 0.00 0.00 DUM +ATOM 845 H MOL D 282 8.210 14.821 3.171 0.00 0.00 DUM +ATOM 846 H MOL D 282 7.316 13.485 3.519 0.00 0.00 DUM +ATOM 847 O MOL D 283 7.982 21.314 5.065 0.00 0.00 DUM +ATOM 848 H MOL D 283 7.013 20.923 4.895 0.00 0.00 DUM +ATOM 849 H MOL D 283 8.383 21.546 4.134 0.00 0.00 DUM +ATOM 850 O MOL D 284 8.046 13.581 6.456 0.00 0.00 DUM +ATOM 851 H MOL D 284 7.945 13.953 5.491 0.00 0.00 DUM +ATOM 852 H MOL D 284 8.705 14.223 7.003 0.00 0.00 DUM +ATOM 853 O MOL D 285 3.622 2.626 2.904 0.00 0.00 DUM +ATOM 854 H MOL D 285 2.809 2.504 2.306 0.00 0.00 DUM +ATOM 855 H MOL D 285 3.362 3.289 3.563 0.00 0.00 DUM +ATOM 856 O MOL D 286 8.885 18.873 3.674 0.00 0.00 DUM +ATOM 857 H MOL D 286 8.604 17.906 3.787 0.00 0.00 DUM +ATOM 858 H MOL D 286 8.644 19.263 4.610 0.00 0.00 DUM +ATOM 859 O MOL D 287 3.057 2.067 9.370 0.00 0.00 DUM +ATOM 860 H MOL D 287 2.478 2.860 9.030 0.00 0.00 DUM +ATOM 861 H MOL D 287 3.437 1.616 8.544 0.00 0.00 DUM +ATOM 862 O MOL D 288 11.628 14.305 16.598 0.00 0.00 DUM +ATOM 863 H MOL D 288 12.269 14.991 16.178 0.00 0.00 DUM +ATOM 864 H MOL D 288 10.916 14.277 15.932 0.00 0.00 DUM +ATOM 865 O MOL D 289 19.294 22.069 7.752 0.00 0.00 DUM +ATOM 866 H MOL D 289 20.332 22.170 7.778 0.00 0.00 DUM +ATOM 867 H MOL D 289 19.174 21.128 7.310 0.00 0.00 DUM +ATOM 868 O MOL D 290 11.217 5.386 3.140 0.00 0.00 DUM +ATOM 869 H MOL D 290 11.136 4.605 3.784 0.00 0.00 DUM +ATOM 870 H MOL D 290 10.277 5.723 3.036 0.00 0.00 DUM +ATOM 871 O MOL D 291 11.225 5.240 11.246 0.00 0.00 DUM +ATOM 872 H MOL D 291 10.884 4.401 10.786 0.00 0.00 DUM +ATOM 873 H MOL D 291 12.034 4.935 11.775 0.00 0.00 DUM +ATOM 874 O MOL D 292 0.523 13.159 19.927 0.00 0.00 DUM +ATOM 875 H MOL D 292 0.331 13.690 20.774 0.00 0.00 DUM +ATOM 876 H MOL D 292 0.651 13.804 19.097 0.00 0.00 DUM +ATOM 877 O MOL D 293 4.319 1.837 6.913 0.00 0.00 DUM +ATOM 878 H MOL D 293 3.613 2.418 6.552 0.00 0.00 DUM +ATOM 879 H MOL D 293 5.194 2.245 6.662 0.00 0.00 DUM +ATOM 880 O MOL D 294 1.964 21.878 12.207 0.00 0.00 DUM +ATOM 881 H MOL D 294 2.807 21.250 12.098 0.00 0.00 DUM +ATOM 882 H MOL D 294 1.524 21.958 11.260 0.00 0.00 DUM +ATOM 883 O MOL D 295 10.938 23.378 25.393 0.00 0.00 DUM +ATOM 884 H MOL D 295 11.238 23.607 24.462 0.00 0.00 DUM +ATOM 885 H MOL D 295 10.444 22.508 25.391 0.00 0.00 DUM +ATOM 886 O MOL D 296 21.634 12.406 3.837 0.00 0.00 DUM +ATOM 887 H MOL D 296 21.238 11.654 4.393 0.00 0.00 DUM +ATOM 888 H MOL D 296 22.087 13.070 4.484 0.00 0.00 DUM +ATOM 889 O MOL D 297 14.948 24.864 1.117 0.00 0.00 DUM +ATOM 890 H MOL D 297 15.175 23.908 1.318 0.00 0.00 DUM +ATOM 891 H MOL D 297 15.553 25.493 1.665 0.00 0.00 DUM +ATOM 892 O MOL D 298 5.912 13.098 23.633 0.00 0.00 DUM +ATOM 893 H MOL D 298 5.376 12.769 22.816 0.00 0.00 DUM +ATOM 894 H MOL D 298 6.865 13.145 23.362 0.00 0.00 DUM +ATOM 895 O MOL D 299 20.459 5.456 22.799 0.00 0.00 DUM +ATOM 896 H MOL D 299 20.475 5.139 21.811 0.00 0.00 DUM +ATOM 897 H MOL D 299 21.097 6.211 22.869 0.00 0.00 DUM +ATOM 898 O MOL D 300 24.062 9.119 4.305 0.00 0.00 DUM +ATOM 899 H MOL D 300 23.509 9.642 3.641 0.00 0.00 DUM +ATOM 900 H MOL D 300 24.232 8.195 3.819 0.00 0.00 DUM +ATOM 901 O MOL D 301 8.977 2.525 17.274 0.00 0.00 DUM +ATOM 902 H MOL D 301 8.994 1.669 16.713 0.00 0.00 DUM +ATOM 903 H MOL D 301 8.881 3.295 16.617 0.00 0.00 DUM +ATOM 904 O MOL D 302 1.278 0.276 20.651 0.00 0.00 DUM +ATOM 905 H MOL D 302 1.355 0.594 19.706 0.00 0.00 DUM +ATOM 906 H MOL D 302 1.895 0.836 21.191 0.00 0.00 DUM +ATOM 907 O MOL D 303 1.093 21.437 9.679 0.00 0.00 DUM +ATOM 908 H MOL D 303 0.525 22.302 9.675 0.00 0.00 DUM +ATOM 909 H MOL D 303 0.465 20.660 9.399 0.00 0.00 DUM +ATOM 910 O MOL D 304 15.115 1.759 18.579 0.00 0.00 DUM +ATOM 911 H MOL D 304 14.991 1.359 17.652 0.00 0.00 DUM +ATOM 912 H MOL D 304 15.008 2.806 18.472 0.00 0.00 DUM +ATOM 913 O MOL D 305 14.324 26.535 25.037 0.00 0.00 DUM +ATOM 914 H MOL D 305 14.783 26.218 24.198 0.00 0.00 DUM +ATOM 915 H MOL D 305 14.596 25.876 25.763 0.00 0.00 DUM +ATOM 916 O MOL D 306 15.935 4.980 2.797 0.00 0.00 DUM +ATOM 917 H MOL D 306 15.137 5.593 2.731 0.00 0.00 DUM +ATOM 918 H MOL D 306 15.505 4.054 2.864 0.00 0.00 DUM +ATOM 919 O MOL D 307 14.116 3.135 24.035 0.00 0.00 DUM +ATOM 920 H MOL D 307 14.558 2.904 23.147 0.00 0.00 DUM +ATOM 921 H MOL D 307 14.274 2.373 24.693 0.00 0.00 DUM +ATOM 922 O MOL D 308 7.253 6.675 14.608 0.00 0.00 DUM +ATOM 923 H MOL D 308 7.737 6.313 13.803 0.00 0.00 DUM +ATOM 924 H MOL D 308 6.864 7.574 14.410 0.00 0.00 DUM +ATOM 925 O MOL D 309 23.081 12.043 22.392 0.00 0.00 DUM +ATOM 926 H MOL D 309 22.924 11.758 21.463 0.00 0.00 DUM +ATOM 927 H MOL D 309 23.131 11.196 22.941 0.00 0.00 DUM +ATOM 928 O MOL D 310 9.979 3.688 0.782 0.00 0.00 DUM +ATOM 929 H MOL D 310 10.159 2.924 1.427 0.00 0.00 DUM +ATOM 930 H MOL D 310 10.312 4.539 1.244 0.00 0.00 DUM +ATOM 931 O MOL D 311 6.957 9.538 12.590 0.00 0.00 DUM +ATOM 932 H MOL D 311 7.778 10.148 12.342 0.00 0.00 DUM +ATOM 933 H MOL D 311 7.151 8.608 12.294 0.00 0.00 DUM +ATOM 934 O MOL D 312 8.599 9.777 4.866 0.00 0.00 DUM +ATOM 935 H MOL D 312 8.897 8.848 4.525 0.00 0.00 DUM +ATOM 936 H MOL D 312 9.435 10.339 5.087 0.00 0.00 DUM +ATOM 937 O MOL D 313 16.746 8.884 -0.404 0.00 0.00 DUM +ATOM 938 H MOL D 313 17.159 9.191 0.484 0.00 0.00 DUM +ATOM 939 H MOL D 313 15.755 9.254 -0.441 0.00 0.00 DUM +ATOM 940 O MOL D 314 24.869 22.928 0.247 0.00 0.00 DUM +ATOM 941 H MOL D 314 24.544 23.660 0.852 0.00 0.00 DUM +ATOM 942 H MOL D 314 23.998 22.439 0.001 0.00 0.00 DUM +ATOM 943 O MOL D 315 13.543 24.988 13.743 0.00 0.00 DUM +ATOM 944 H MOL D 315 13.172 25.817 13.267 0.00 0.00 DUM +ATOM 945 H MOL D 315 12.916 24.207 13.603 0.00 0.00 DUM +ATOM 946 O MOL D 316 24.213 25.793 4.229 0.00 0.00 DUM +ATOM 947 H MOL D 316 23.937 24.814 4.343 0.00 0.00 DUM +ATOM 948 H MOL D 316 24.140 25.961 3.186 0.00 0.00 DUM +ATOM 949 O MOL D 317 10.350 4.613 22.329 0.00 0.00 DUM +ATOM 950 H MOL D 317 11.205 4.757 22.833 0.00 0.00 DUM +ATOM 951 H MOL D 317 10.427 5.242 21.548 0.00 0.00 DUM +ATOM 952 O MOL D 318 1.552 1.406 24.756 0.00 0.00 DUM +ATOM 953 H MOL D 318 1.183 0.489 24.955 0.00 0.00 DUM +ATOM 954 H MOL D 318 2.536 1.283 24.752 0.00 0.00 DUM +ATOM 955 O MOL D 319 7.096 24.295 3.388 0.00 0.00 DUM +ATOM 956 H MOL D 319 6.851 25.282 3.319 0.00 0.00 DUM +ATOM 957 H MOL D 319 8.091 24.278 3.314 0.00 0.00 DUM +ATOM 958 O MOL D 320 20.118 17.809 24.963 0.00 0.00 DUM +ATOM 959 H MOL D 320 19.391 17.152 24.712 0.00 0.00 DUM +ATOM 960 H MOL D 320 20.650 17.340 25.674 0.00 0.00 DUM +ATOM 961 O MOL D 321 17.385 2.204 22.851 0.00 0.00 DUM +ATOM 962 H MOL D 321 17.863 2.620 23.622 0.00 0.00 DUM +ATOM 963 H MOL D 321 18.109 1.613 22.448 0.00 0.00 DUM +ATOM 964 O MOL D 322 7.303 10.957 6.932 0.00 0.00 DUM +ATOM 965 H MOL D 322 7.513 11.970 6.981 0.00 0.00 DUM +ATOM 966 H MOL D 322 7.804 10.715 6.035 0.00 0.00 DUM +ATOM 967 O MOL D 323 24.007 17.309 8.263 0.00 0.00 DUM +ATOM 968 H MOL D 323 24.840 17.405 7.706 0.00 0.00 DUM +ATOM 969 H MOL D 323 23.276 17.717 7.617 0.00 0.00 DUM +ATOM 970 O MOL D 324 15.596 17.112 23.523 0.00 0.00 DUM +ATOM 971 H MOL D 324 15.385 17.244 22.545 0.00 0.00 DUM +ATOM 972 H MOL D 324 14.977 17.720 24.038 0.00 0.00 DUM +ATOM 973 O MOL D 325 8.883 21.906 2.388 0.00 0.00 DUM +ATOM 974 H MOL D 325 9.501 22.747 2.308 0.00 0.00 DUM +ATOM 975 H MOL D 325 9.460 21.110 2.266 0.00 0.00 DUM +ATOM 976 O MOL D 326 12.533 23.673 1.660 0.00 0.00 DUM +ATOM 977 H MOL D 326 11.990 23.454 0.788 0.00 0.00 DUM +ATOM 978 H MOL D 326 13.223 24.387 1.366 0.00 0.00 DUM +ATOM 979 O MOL D 327 19.901 24.103 11.420 0.00 0.00 DUM +ATOM 980 H MOL D 327 20.230 23.119 11.443 0.00 0.00 DUM +ATOM 981 H MOL D 327 19.830 24.451 12.383 0.00 0.00 DUM +ATOM 982 O MOL D 328 6.437 17.463 17.097 0.00 0.00 DUM +ATOM 983 H MOL D 328 7.452 17.546 17.124 0.00 0.00 DUM +ATOM 984 H MOL D 328 6.223 16.659 16.430 0.00 0.00 DUM +ATOM 985 O MOL D 329 23.384 16.844 12.405 0.00 0.00 DUM +ATOM 986 H MOL D 329 24.232 16.543 12.002 0.00 0.00 DUM +ATOM 987 H MOL D 329 22.700 16.080 12.359 0.00 0.00 DUM +ATOM 988 O MOL D 330 19.681 7.354 25.402 0.00 0.00 DUM +ATOM 989 H MOL D 330 20.275 8.014 24.855 0.00 0.00 DUM +ATOM 990 H MOL D 330 20.067 7.481 26.329 0.00 0.00 DUM +ATOM 991 O MOL D 331 15.101 9.072 7.569 0.00 0.00 DUM +ATOM 992 H MOL D 331 14.830 9.965 8.000 0.00 0.00 DUM +ATOM 993 H MOL D 331 14.265 8.586 7.272 0.00 0.00 DUM +ATOM 994 O MOL D 332 1.915 7.615 24.649 0.00 0.00 DUM +ATOM 995 H MOL D 332 2.492 8.432 24.899 0.00 0.00 DUM +ATOM 996 H MOL D 332 2.626 6.875 24.583 0.00 0.00 DUM +ATOM 997 O MOL D 333 10.208 5.693 7.315 0.00 0.00 DUM +ATOM 998 H MOL D 333 10.848 4.930 7.370 0.00 0.00 DUM +ATOM 999 H MOL D 333 9.333 5.552 7.826 0.00 0.00 DUM +ATOM 1000 O MOL D 334 22.951 5.549 7.940 0.00 0.00 DUM +ATOM 1001 H MOL D 334 22.400 4.708 8.039 0.00 0.00 DUM +ATOM 1002 H MOL D 334 22.778 6.129 8.757 0.00 0.00 DUM +ATOM 1003 O MOL D 335 14.880 4.323 18.207 0.00 0.00 DUM +ATOM 1004 H MOL D 335 14.669 4.739 17.303 0.00 0.00 DUM +ATOM 1005 H MOL D 335 14.772 5.128 18.840 0.00 0.00 DUM +ATOM 1006 O MOL D 336 3.390 24.728 3.977 0.00 0.00 DUM +ATOM 1007 H MOL D 336 2.753 24.577 3.197 0.00 0.00 DUM +ATOM 1008 H MOL D 336 2.770 25.068 4.714 0.00 0.00 DUM +ATOM 1009 O MOL D 337 6.058 2.939 24.455 0.00 0.00 DUM +ATOM 1010 H MOL D 337 6.421 3.623 23.826 0.00 0.00 DUM +ATOM 1011 H MOL D 337 6.866 2.459 24.847 0.00 0.00 DUM +ATOM 1012 O MOL D 338 21.615 22.781 21.730 0.00 0.00 DUM +ATOM 1013 H MOL D 338 21.313 23.691 21.378 0.00 0.00 DUM +ATOM 1014 H MOL D 338 20.886 22.068 21.606 0.00 0.00 DUM +ATOM 1015 O MOL D 339 21.024 18.668 12.519 0.00 0.00 DUM +ATOM 1016 H MOL D 339 20.531 18.448 11.613 0.00 0.00 DUM +ATOM 1017 H MOL D 339 21.790 18.042 12.707 0.00 0.00 DUM +ATOM 1018 O MOL D 340 17.150 3.326 12.438 0.00 0.00 DUM +ATOM 1019 H MOL D 340 18.108 3.018 12.614 0.00 0.00 DUM +ATOM 1020 H MOL D 340 17.056 4.188 13.022 0.00 0.00 DUM +ATOM 1021 O MOL D 341 12.138 13.429 22.848 0.00 0.00 DUM +ATOM 1022 H MOL D 341 13.152 13.712 23.128 0.00 0.00 DUM +ATOM 1023 H MOL D 341 12.190 12.536 22.293 0.00 0.00 DUM +ATOM 1024 O MOL D 342 2.343 22.002 2.486 0.00 0.00 DUM +ATOM 1025 H MOL D 342 3.383 22.130 2.387 0.00 0.00 DUM +ATOM 1026 H MOL D 342 2.006 22.253 3.387 0.00 0.00 DUM +ATOM 1027 O MOL D 343 5.396 8.742 5.650 0.00 0.00 DUM +ATOM 1028 H MOL D 343 5.764 9.523 6.178 0.00 0.00 DUM +ATOM 1029 H MOL D 343 4.867 8.150 6.316 0.00 0.00 DUM +ATOM 1030 O MOL D 344 8.758 23.698 7.232 0.00 0.00 DUM +ATOM 1031 H MOL D 344 9.694 23.903 6.923 0.00 0.00 DUM +ATOM 1032 H MOL D 344 8.263 23.119 6.603 0.00 0.00 DUM +ATOM 1033 O MOL D 345 14.100 0.648 16.001 0.00 0.00 DUM +ATOM 1034 H MOL D 345 14.073 -0.195 15.434 0.00 0.00 DUM +ATOM 1035 H MOL D 345 13.153 0.961 16.224 0.00 0.00 DUM +ATOM 1036 O MOL D 346 12.136 16.313 8.436 0.00 0.00 DUM +ATOM 1037 H MOL D 346 12.705 16.345 7.554 0.00 0.00 DUM +ATOM 1038 H MOL D 346 12.714 16.567 9.259 0.00 0.00 DUM +ATOM 1039 O MOL D 347 15.156 11.568 8.682 0.00 0.00 DUM +ATOM 1040 H MOL D 347 15.253 11.107 9.580 0.00 0.00 DUM +ATOM 1041 H MOL D 347 14.934 12.566 8.860 0.00 0.00 DUM +ATOM 1042 O MOL D 348 8.563 1.695 25.521 0.00 0.00 DUM +ATOM 1043 H MOL D 348 9.233 2.408 25.807 0.00 0.00 DUM +ATOM 1044 H MOL D 348 8.497 1.683 24.558 0.00 0.00 DUM +ATOM 1045 O MOL D 349 26.633 14.964 3.629 0.00 0.00 DUM +ATOM 1046 H MOL D 349 25.888 14.882 4.278 0.00 0.00 DUM +ATOM 1047 H MOL D 349 27.146 14.088 3.650 0.00 0.00 DUM +ATOM 1048 O MOL D 350 3.030 18.995 14.185 0.00 0.00 DUM +ATOM 1049 H MOL D 350 3.340 19.264 15.123 0.00 0.00 DUM +ATOM 1050 H MOL D 350 3.415 19.620 13.505 0.00 0.00 DUM +ATOM 1051 O MOL D 351 -0.165 24.790 22.368 0.00 0.00 DUM +ATOM 1052 H MOL D 351 -0.768 24.385 21.690 0.00 0.00 DUM +ATOM 1053 H MOL D 351 0.413 25.428 21.827 0.00 0.00 DUM +ATOM 1054 O MOL D 352 8.413 7.936 22.420 0.00 0.00 DUM +ATOM 1055 H MOL D 352 8.514 7.431 23.302 0.00 0.00 DUM +ATOM 1056 H MOL D 352 7.637 7.462 21.945 0.00 0.00 DUM +ATOM 1057 O MOL D 353 24.011 9.684 25.074 0.00 0.00 DUM +ATOM 1058 H MOL D 353 24.408 8.941 25.601 0.00 0.00 DUM +ATOM 1059 H MOL D 353 24.726 10.436 25.150 0.00 0.00 DUM +ATOM 1060 O MOL D 354 24.801 21.085 6.544 0.00 0.00 DUM +ATOM 1061 H MOL D 354 25.287 20.467 5.830 0.00 0.00 DUM +ATOM 1062 H MOL D 354 25.189 21.985 6.366 0.00 0.00 DUM +ATOM 1063 O MOL D 355 6.647 6.370 21.022 0.00 0.00 DUM +ATOM 1064 H MOL D 355 7.179 6.322 20.155 0.00 0.00 DUM +ATOM 1065 H MOL D 355 5.712 6.604 20.691 0.00 0.00 DUM +ATOM 1066 O MOL D 356 24.078 10.122 12.562 0.00 0.00 DUM +ATOM 1067 H MOL D 356 24.356 10.473 13.431 0.00 0.00 DUM +ATOM 1068 H MOL D 356 23.774 10.949 12.040 0.00 0.00 DUM +ATOM 1069 O MOL D 357 4.701 9.226 10.895 0.00 0.00 DUM +ATOM 1070 H MOL D 357 5.417 9.532 11.514 0.00 0.00 DUM +ATOM 1071 H MOL D 357 5.016 8.507 10.223 0.00 0.00 DUM +ATOM 1072 O MOL D 358 12.028 13.669 13.087 0.00 0.00 DUM +ATOM 1073 H MOL D 358 11.513 14.013 13.836 0.00 0.00 DUM +ATOM 1074 H MOL D 358 11.595 13.938 12.299 0.00 0.00 DUM +ATOM 1075 O MOL D 359 7.522 25.771 8.744 0.00 0.00 DUM +ATOM 1076 H MOL D 359 7.865 25.077 8.066 0.00 0.00 DUM +ATOM 1077 H MOL D 359 6.681 25.392 9.136 0.00 0.00 DUM +ATOM 1078 O MOL D 360 8.769 20.954 9.211 0.00 0.00 DUM +ATOM 1079 H MOL D 360 8.148 21.433 9.808 0.00 0.00 DUM +ATOM 1080 H MOL D 360 9.454 20.567 9.853 0.00 0.00 DUM +ATOM 1081 O MOL D 361 10.214 24.806 3.224 0.00 0.00 DUM +ATOM 1082 H MOL D 361 11.057 24.348 2.853 0.00 0.00 DUM +ATOM 1083 H MOL D 361 10.412 25.022 4.158 0.00 0.00 DUM +ATOM 1084 O MOL D 362 18.986 5.728 8.464 0.00 0.00 DUM +ATOM 1085 H MOL D 362 19.718 4.987 8.658 0.00 0.00 DUM +ATOM 1086 H MOL D 362 18.774 6.181 9.408 0.00 0.00 DUM +ATOM 1087 O MOL D 363 19.017 0.040 9.756 0.00 0.00 DUM +ATOM 1088 H MOL D 363 19.277 -0.605 10.490 0.00 0.00 DUM +ATOM 1089 H MOL D 363 18.226 0.590 10.142 0.00 0.00 DUM +ATOM 1090 O MOL D 364 9.776 20.690 24.781 0.00 0.00 DUM +ATOM 1091 H MOL D 364 10.233 20.474 23.879 0.00 0.00 DUM +ATOM 1092 H MOL D 364 9.806 19.851 25.372 0.00 0.00 DUM +ATOM 1093 O MOL D 365 21.480 3.013 18.581 0.00 0.00 DUM +ATOM 1094 H MOL D 365 21.696 3.508 17.690 0.00 0.00 DUM +ATOM 1095 H MOL D 365 22.372 2.808 19.003 0.00 0.00 DUM +ATOM 1096 O MOL D 366 20.465 7.962 19.473 0.00 0.00 DUM +ATOM 1097 H MOL D 366 21.208 8.406 19.998 0.00 0.00 DUM +ATOM 1098 H MOL D 366 20.512 7.017 19.735 0.00 0.00 DUM +ATOM 1099 O MOL D 367 11.147 1.217 8.934 0.00 0.00 DUM +ATOM 1100 H MOL D 367 12.137 1.400 9.093 0.00 0.00 DUM +ATOM 1101 H MOL D 367 10.914 0.410 9.404 0.00 0.00 DUM +ATOM 1102 O MOL D 368 20.065 20.613 22.290 0.00 0.00 DUM +ATOM 1103 H MOL D 368 19.184 21.093 21.997 0.00 0.00 DUM +ATOM 1104 H MOL D 368 20.479 20.160 21.442 0.00 0.00 DUM +ATOM 1105 O MOL D 369 9.273 14.631 11.493 0.00 0.00 DUM +ATOM 1106 H MOL D 369 8.938 13.768 11.081 0.00 0.00 DUM +ATOM 1107 H MOL D 369 8.978 15.429 10.981 0.00 0.00 DUM +ATOM 1108 O MOL D 370 4.035 16.111 13.229 0.00 0.00 DUM +ATOM 1109 H MOL D 370 3.433 16.817 13.614 0.00 0.00 DUM +ATOM 1110 H MOL D 370 3.426 15.399 12.769 0.00 0.00 DUM +ATOM 1111 O MOL D 371 10.346 10.538 15.726 0.00 0.00 DUM +ATOM 1112 H MOL D 371 9.355 10.721 15.892 0.00 0.00 DUM +ATOM 1113 H MOL D 371 10.893 11.133 16.358 0.00 0.00 DUM +ATOM 1114 O MOL D 372 4.242 24.266 12.091 0.00 0.00 DUM +ATOM 1115 H MOL D 372 3.648 24.116 12.877 0.00 0.00 DUM +ATOM 1116 H MOL D 372 5.171 24.400 12.542 0.00 0.00 DUM +ATOM 1117 O MOL D 373 24.639 6.967 2.825 0.00 0.00 DUM +ATOM 1118 H MOL D 373 24.326 7.135 1.843 0.00 0.00 DUM +ATOM 1119 H MOL D 373 25.659 6.955 2.816 0.00 0.00 DUM +ATOM 1120 O MOL D 374 5.738 12.721 2.068 0.00 0.00 DUM +ATOM 1121 H MOL D 374 6.212 11.850 1.883 0.00 0.00 DUM +ATOM 1122 H MOL D 374 5.272 13.022 1.213 0.00 0.00 DUM +ATOM 1123 O MOL D 375 0.513 4.016 14.226 0.00 0.00 DUM +ATOM 1124 H MOL D 375 0.535 3.175 13.702 0.00 0.00 DUM +ATOM 1125 H MOL D 375 0.794 3.834 15.185 0.00 0.00 DUM +ATOM 1126 O MOL D 376 12.275 14.293 5.082 0.00 0.00 DUM +ATOM 1127 H MOL D 376 12.816 15.027 5.500 0.00 0.00 DUM +ATOM 1128 H MOL D 376 12.753 13.363 5.116 0.00 0.00 DUM +ATOM 1129 O MOL D 377 22.106 16.925 2.405 0.00 0.00 DUM +ATOM 1130 H MOL D 377 22.204 17.931 2.443 0.00 0.00 DUM +ATOM 1131 H MOL D 377 22.665 16.542 3.136 0.00 0.00 DUM +ATOM 1132 O MOL D 378 5.077 9.725 17.539 0.00 0.00 DUM +ATOM 1133 H MOL D 378 4.305 9.106 17.344 0.00 0.00 DUM +ATOM 1134 H MOL D 378 4.655 10.659 17.391 0.00 0.00 DUM +ATOM 1135 O MOL D 379 22.160 22.046 8.205 0.00 0.00 DUM +ATOM 1136 H MOL D 379 22.806 21.679 7.511 0.00 0.00 DUM +ATOM 1137 H MOL D 379 22.403 21.610 9.083 0.00 0.00 DUM +ATOM 1138 O MOL D 380 14.304 2.859 2.744 0.00 0.00 DUM +ATOM 1139 H MOL D 380 14.216 1.925 2.490 0.00 0.00 DUM +ATOM 1140 H MOL D 380 13.379 3.047 3.136 0.00 0.00 DUM +ATOM 1141 O MOL D 381 9.232 11.877 1.591 0.00 0.00 DUM +ATOM 1142 H MOL D 381 9.728 12.486 2.204 0.00 0.00 DUM +ATOM 1143 H MOL D 381 8.710 12.478 0.971 0.00 0.00 DUM +ATOM 1144 O MOL D 382 25.995 20.655 1.496 0.00 0.00 DUM +ATOM 1145 H MOL D 382 26.208 20.334 2.468 0.00 0.00 DUM +ATOM 1146 H MOL D 382 25.181 20.125 1.308 0.00 0.00 DUM +ATOM 1147 O MOL D 383 20.024 17.176 6.346 0.00 0.00 DUM +ATOM 1148 H MOL D 383 19.625 16.518 6.913 0.00 0.00 DUM +ATOM 1149 H MOL D 383 19.733 17.055 5.366 0.00 0.00 DUM +ATOM 1150 O MOL D 384 25.485 6.876 15.089 0.00 0.00 DUM +ATOM 1151 H MOL D 384 25.326 5.903 15.030 0.00 0.00 DUM +ATOM 1152 H MOL D 384 25.466 7.162 14.124 0.00 0.00 DUM +ATOM 1153 O MOL D 385 15.835 22.742 9.498 0.00 0.00 DUM +ATOM 1154 H MOL D 385 15.700 23.239 10.352 0.00 0.00 DUM +ATOM 1155 H MOL D 385 16.288 23.303 8.803 0.00 0.00 DUM +ATOM 1156 O MOL D 386 6.429 5.362 16.758 0.00 0.00 DUM +ATOM 1157 H MOL D 386 5.625 4.868 16.273 0.00 0.00 DUM +ATOM 1158 H MOL D 386 6.798 6.093 16.134 0.00 0.00 DUM +ATOM 1159 O MOL D 387 7.815 18.135 11.171 0.00 0.00 DUM +ATOM 1160 H MOL D 387 7.290 18.776 11.762 0.00 0.00 DUM +ATOM 1161 H MOL D 387 7.420 17.177 11.211 0.00 0.00 DUM +ATOM 1162 O MOL D 388 13.954 9.382 16.624 0.00 0.00 DUM +ATOM 1163 H MOL D 388 14.303 10.295 16.377 0.00 0.00 DUM +ATOM 1164 H MOL D 388 14.488 9.045 17.390 0.00 0.00 DUM +ATOM 1165 O MOL D 389 25.658 19.404 9.026 0.00 0.00 DUM +ATOM 1166 H MOL D 389 25.254 19.703 8.128 0.00 0.00 DUM +ATOM 1167 H MOL D 389 25.171 18.578 9.259 0.00 0.00 DUM +ATOM 1168 O MOL D 390 11.114 15.769 21.687 0.00 0.00 DUM +ATOM 1169 H MOL D 390 10.683 15.767 20.788 0.00 0.00 DUM +ATOM 1170 H MOL D 390 11.440 14.757 21.861 0.00 0.00 DUM +ATOM 1171 O MOL D 391 7.308 13.042 14.958 0.00 0.00 DUM +ATOM 1172 H MOL D 391 7.491 12.520 15.817 0.00 0.00 DUM +ATOM 1173 H MOL D 391 6.652 12.487 14.359 0.00 0.00 DUM +ATOM 1174 O MOL D 392 19.236 17.090 3.429 0.00 0.00 DUM +ATOM 1175 H MOL D 392 18.907 16.155 3.335 0.00 0.00 DUM +ATOM 1176 H MOL D 392 20.177 17.102 3.013 0.00 0.00 DUM +ATOM 1177 O MOL D 393 16.432 23.328 19.418 0.00 0.00 DUM +ATOM 1178 H MOL D 393 15.440 23.589 19.542 0.00 0.00 DUM +ATOM 1179 H MOL D 393 16.949 24.158 19.406 0.00 0.00 DUM +ATOM 1180 O MOL D 394 16.968 21.129 12.268 0.00 0.00 DUM +ATOM 1181 H MOL D 394 16.423 21.907 12.194 0.00 0.00 DUM +ATOM 1182 H MOL D 394 17.451 20.960 11.369 0.00 0.00 DUM +ATOM 1183 O MOL D 395 13.454 4.716 12.656 0.00 0.00 DUM +ATOM 1184 H MOL D 395 14.076 4.740 11.863 0.00 0.00 DUM +ATOM 1185 H MOL D 395 13.990 4.349 13.378 0.00 0.00 DUM +ATOM 1186 O MOL D 396 24.204 23.489 20.622 0.00 0.00 DUM +ATOM 1187 H MOL D 396 23.578 22.961 21.147 0.00 0.00 DUM +ATOM 1188 H MOL D 396 24.774 22.856 20.054 0.00 0.00 DUM +ATOM 1189 O MOL D 397 19.226 12.410 2.349 0.00 0.00 DUM +ATOM 1190 H MOL D 397 20.090 12.890 2.621 0.00 0.00 DUM +ATOM 1191 H MOL D 397 18.540 13.060 2.629 0.00 0.00 DUM +ATOM 1192 O MOL D 398 18.931 19.607 6.817 0.00 0.00 DUM +ATOM 1193 H MOL D 398 19.353 18.646 6.727 0.00 0.00 DUM +ATOM 1194 H MOL D 398 18.151 19.483 7.470 0.00 0.00 DUM +ATOM 1195 O MOL D 399 22.535 1.832 4.576 0.00 0.00 DUM +ATOM 1196 H MOL D 399 23.016 2.683 4.240 0.00 0.00 DUM +ATOM 1197 H MOL D 399 23.265 1.107 4.635 0.00 0.00 DUM +ATOM 1198 O MOL D 400 8.301 6.000 18.926 0.00 0.00 DUM +ATOM 1199 H MOL D 400 7.772 5.397 18.395 0.00 0.00 DUM +ATOM 1200 H MOL D 400 9.254 5.933 18.644 0.00 0.00 DUM +ATOM 1201 O MOL D 401 20.733 10.262 5.306 0.00 0.00 DUM +ATOM 1202 H MOL D 401 21.005 9.355 5.629 0.00 0.00 DUM +ATOM 1203 H MOL D 401 19.924 10.041 4.748 0.00 0.00 DUM +ATOM 1204 O MOL D 402 3.164 10.280 -0.298 0.00 0.00 DUM +ATOM 1205 H MOL D 402 3.679 10.132 0.606 0.00 0.00 DUM +ATOM 1206 H MOL D 402 3.864 10.401 -1.011 0.00 0.00 DUM +ATOM 1207 O MOL D 403 11.911 22.263 4.924 0.00 0.00 DUM +ATOM 1208 H MOL D 403 11.297 21.492 5.182 0.00 0.00 DUM +ATOM 1209 H MOL D 403 12.467 21.924 4.091 0.00 0.00 DUM +ATOM 1210 O MOL D 404 1.119 22.976 24.021 0.00 0.00 DUM +ATOM 1211 H MOL D 404 0.922 22.073 23.643 0.00 0.00 DUM +ATOM 1212 H MOL D 404 0.767 23.629 23.363 0.00 0.00 DUM +ATOM 1213 O MOL D 405 22.399 21.698 25.648 0.00 0.00 DUM +ATOM 1214 H MOL D 405 22.415 20.819 25.123 0.00 0.00 DUM +ATOM 1215 H MOL D 405 21.779 21.607 26.455 0.00 0.00 DUM +ATOM 1216 O MOL D 406 5.014 12.017 21.325 0.00 0.00 DUM +ATOM 1217 H MOL D 406 4.174 12.013 20.820 0.00 0.00 DUM +ATOM 1218 H MOL D 406 5.392 11.048 21.204 0.00 0.00 DUM +ATOM 1219 O MOL D 407 1.137 22.261 4.954 0.00 0.00 DUM +ATOM 1220 H MOL D 407 1.655 22.023 5.812 0.00 0.00 DUM +ATOM 1221 H MOL D 407 0.863 23.254 4.952 0.00 0.00 DUM +ATOM 1222 O MOL D 408 25.245 13.462 5.821 0.00 0.00 DUM +ATOM 1223 H MOL D 408 25.199 12.453 5.804 0.00 0.00 DUM +ATOM 1224 H MOL D 408 25.633 13.773 6.729 0.00 0.00 DUM +ATOM 1225 O MOL D 409 19.909 10.473 13.957 0.00 0.00 DUM +ATOM 1226 H MOL D 409 19.855 9.611 13.427 0.00 0.00 DUM +ATOM 1227 H MOL D 409 20.299 10.283 14.886 0.00 0.00 DUM +ATOM 1228 O MOL D 410 1.359 5.014 0.095 0.00 0.00 DUM +ATOM 1229 H MOL D 410 0.909 4.562 0.854 0.00 0.00 DUM +ATOM 1230 H MOL D 410 2.257 5.164 0.543 0.00 0.00 DUM +ATOM 1231 O MOL D 411 13.933 25.243 6.540 0.00 0.00 DUM +ATOM 1232 H MOL D 411 14.612 25.703 5.871 0.00 0.00 DUM +ATOM 1233 H MOL D 411 13.939 25.747 7.414 0.00 0.00 DUM +ATOM 1234 O MOL D 412 22.098 19.517 23.855 0.00 0.00 DUM +ATOM 1235 H MOL D 412 21.524 18.901 24.414 0.00 0.00 DUM +ATOM 1236 H MOL D 412 21.472 20.087 23.279 0.00 0.00 DUM +ATOM 1237 O MOL D 413 14.613 14.303 23.668 0.00 0.00 DUM +ATOM 1238 H MOL D 413 15.120 15.179 23.515 0.00 0.00 DUM +ATOM 1239 H MOL D 413 15.316 13.520 23.719 0.00 0.00 DUM +ATOM 1240 O MOL D 414 1.934 5.921 16.619 0.00 0.00 DUM +ATOM 1241 H MOL D 414 1.617 5.001 16.889 0.00 0.00 DUM +ATOM 1242 H MOL D 414 1.199 6.451 16.138 0.00 0.00 DUM +ATOM 1243 O MOL D 415 21.080 15.129 12.264 0.00 0.00 DUM +ATOM 1244 H MOL D 415 21.316 14.143 12.467 0.00 0.00 DUM +ATOM 1245 H MOL D 415 20.271 15.338 12.842 0.00 0.00 DUM +ATOM 1246 O MOL D 416 23.083 23.370 4.458 0.00 0.00 DUM +ATOM 1247 H MOL D 416 22.430 23.480 3.708 0.00 0.00 DUM +ATOM 1248 H MOL D 416 22.683 22.629 4.989 0.00 0.00 DUM +ATOM 1249 O MOL D 417 4.720 5.200 12.636 0.00 0.00 DUM +ATOM 1250 H MOL D 417 5.063 4.846 13.491 0.00 0.00 DUM +ATOM 1251 H MOL D 417 5.414 5.868 12.261 0.00 0.00 DUM +ATOM 1252 O MOL D 418 5.938 13.353 8.295 0.00 0.00 DUM +ATOM 1253 H MOL D 418 6.287 12.546 8.813 0.00 0.00 DUM +ATOM 1254 H MOL D 418 6.731 13.610 7.761 0.00 0.00 DUM +ATOM 1255 O MOL D 419 7.980 2.063 19.746 0.00 0.00 DUM +ATOM 1256 H MOL D 419 8.205 2.311 18.788 0.00 0.00 DUM +ATOM 1257 H MOL D 419 7.152 2.588 20.033 0.00 0.00 DUM +ATOM 1258 O MOL D 420 9.090 11.893 18.629 0.00 0.00 DUM +ATOM 1259 H MOL D 420 10.002 12.240 18.428 0.00 0.00 DUM +ATOM 1260 H MOL D 420 9.265 11.119 19.280 0.00 0.00 DUM +ATOM 1261 O MOL D 421 20.289 11.770 25.783 0.00 0.00 DUM +ATOM 1262 H MOL D 421 21.289 12.041 25.723 0.00 0.00 DUM +ATOM 1263 H MOL D 421 20.029 11.756 26.755 0.00 0.00 DUM +ATOM 1264 O MOL D 422 1.898 20.527 25.236 0.00 0.00 DUM +ATOM 1265 H MOL D 422 1.451 20.338 24.342 0.00 0.00 DUM +ATOM 1266 H MOL D 422 2.557 19.796 25.442 0.00 0.00 DUM +ATOM 1267 O MOL D 423 -0.097 16.064 11.595 0.00 0.00 DUM +ATOM 1268 H MOL D 423 -0.375 15.095 11.491 0.00 0.00 DUM +ATOM 1269 H MOL D 423 0.639 16.166 12.309 0.00 0.00 DUM +ATOM 1270 O MOL D 424 7.935 2.962 2.775 0.00 0.00 DUM +ATOM 1271 H MOL D 424 7.081 3.351 2.420 0.00 0.00 DUM +ATOM 1272 H MOL D 424 8.147 2.193 2.147 0.00 0.00 DUM +ATOM 1273 O MOL D 425 10.726 2.245 5.976 0.00 0.00 DUM +ATOM 1274 H MOL D 425 11.207 2.305 6.891 0.00 0.00 DUM +ATOM 1275 H MOL D 425 10.089 1.440 6.036 0.00 0.00 DUM +ATOM 1276 O MOL D 426 4.454 1.101 18.888 0.00 0.00 DUM +ATOM 1277 H MOL D 426 5.002 1.907 19.221 0.00 0.00 DUM +ATOM 1278 H MOL D 426 4.964 0.245 19.081 0.00 0.00 DUM +ATOM 1279 O MOL D 427 23.542 5.338 0.215 0.00 0.00 DUM +ATOM 1280 H MOL D 427 23.901 4.442 0.498 0.00 0.00 DUM +ATOM 1281 H MOL D 427 22.516 5.297 0.319 0.00 0.00 DUM +ATOM 1282 O MOL D 428 10.262 1.143 1.992 0.00 0.00 DUM +ATOM 1283 H MOL D 428 10.421 0.751 1.098 0.00 0.00 DUM +ATOM 1284 H MOL D 428 10.027 0.378 2.613 0.00 0.00 DUM +ATOM 1285 O MOL D 429 0.339 8.399 6.916 0.00 0.00 DUM +ATOM 1286 H MOL D 429 0.765 8.450 5.986 0.00 0.00 DUM +ATOM 1287 H MOL D 429 -0.009 9.369 6.919 0.00 0.00 DUM +ATOM 1288 O MOL D 430 21.721 14.416 23.274 0.00 0.00 DUM +ATOM 1289 H MOL D 430 20.734 14.278 23.277 0.00 0.00 DUM +ATOM 1290 H MOL D 430 22.114 13.533 22.940 0.00 0.00 DUM +ATOM 1291 O MOL D 431 24.475 23.246 13.516 0.00 0.00 DUM +ATOM 1292 H MOL D 431 24.711 23.790 12.730 0.00 0.00 DUM +ATOM 1293 H MOL D 431 24.460 23.938 14.246 0.00 0.00 DUM +ATOM 1294 O MOL D 432 17.439 15.621 7.224 0.00 0.00 DUM +ATOM 1295 H MOL D 432 16.982 16.033 6.437 0.00 0.00 DUM +ATOM 1296 H MOL D 432 17.115 16.145 8.029 0.00 0.00 DUM +ATOM 1297 O MOL D 433 11.758 1.512 16.728 0.00 0.00 DUM +ATOM 1298 H MOL D 433 11.603 1.397 17.703 0.00 0.00 DUM +ATOM 1299 H MOL D 433 11.397 2.390 16.464 0.00 0.00 DUM +ATOM 1300 O MOL D 434 10.830 9.836 1.154 0.00 0.00 DUM +ATOM 1301 H MOL D 434 11.213 10.221 0.318 0.00 0.00 DUM +ATOM 1302 H MOL D 434 10.300 10.626 1.570 0.00 0.00 DUM +ATOM 1303 O MOL D 435 23.427 5.427 21.942 0.00 0.00 DUM +ATOM 1304 H MOL D 435 23.281 5.740 22.885 0.00 0.00 DUM +ATOM 1305 H MOL D 435 23.988 4.565 22.051 0.00 0.00 DUM +ATOM 1306 O MOL D 436 4.270 4.433 15.475 0.00 0.00 DUM +ATOM 1307 H MOL D 436 3.784 4.873 16.213 0.00 0.00 DUM +ATOM 1308 H MOL D 436 3.518 3.924 15.029 0.00 0.00 DUM +ATOM 1309 O MOL D 437 13.474 13.242 1.131 0.00 0.00 DUM +ATOM 1310 H MOL D 437 12.530 13.185 1.487 0.00 0.00 DUM +ATOM 1311 H MOL D 437 13.909 12.398 1.412 0.00 0.00 DUM +ATOM 1312 O MOL D 438 11.443 0.104 25.651 0.00 0.00 DUM +ATOM 1313 H MOL D 438 11.349 -0.904 25.545 0.00 0.00 DUM +ATOM 1314 H MOL D 438 12.408 0.406 25.403 0.00 0.00 DUM +ATOM 1315 O MOL D 439 14.953 -0.238 22.421 0.00 0.00 DUM +ATOM 1316 H MOL D 439 14.408 -1.033 22.072 0.00 0.00 DUM +ATOM 1317 H MOL D 439 14.675 0.577 21.887 0.00 0.00 DUM +ATOM 1318 O MOL D 440 10.820 11.211 5.815 0.00 0.00 DUM +ATOM 1319 H MOL D 440 11.771 11.287 5.495 0.00 0.00 DUM +ATOM 1320 H MOL D 440 10.706 11.985 6.455 0.00 0.00 DUM +ATOM 1321 O MOL D 441 1.389 14.836 25.592 0.00 0.00 DUM +ATOM 1322 H MOL D 441 1.519 13.923 26.094 0.00 0.00 DUM +ATOM 1323 H MOL D 441 1.304 14.608 24.630 0.00 0.00 DUM +ATOM 1324 O MOL D 442 5.065 24.551 9.572 0.00 0.00 DUM +ATOM 1325 H MOL D 442 4.456 24.286 10.378 0.00 0.00 DUM +ATOM 1326 H MOL D 442 4.667 24.324 8.683 0.00 0.00 DUM +ATOM 1327 O MOL D 443 24.333 18.469 26.985 0.00 0.00 DUM +ATOM 1328 H MOL D 443 23.967 18.409 25.998 0.00 0.00 DUM +ATOM 1329 H MOL D 443 25.005 17.674 27.144 0.00 0.00 DUM +ATOM 1330 O MOL D 444 5.563 16.012 1.717 0.00 0.00 DUM +ATOM 1331 H MOL D 444 6.339 16.606 1.381 0.00 0.00 DUM +ATOM 1332 H MOL D 444 5.258 15.448 0.917 0.00 0.00 DUM +ATOM 1333 O MOL D 445 6.965 10.007 2.728 0.00 0.00 DUM +ATOM 1334 H MOL D 445 7.305 9.691 3.633 0.00 0.00 DUM +ATOM 1335 H MOL D 445 7.726 10.539 2.289 0.00 0.00 DUM +ATOM 1336 O MOL D 446 6.078 13.808 19.781 0.00 0.00 DUM +ATOM 1337 H MOL D 446 7.101 13.988 19.945 0.00 0.00 DUM +ATOM 1338 H MOL D 446 5.708 13.101 20.394 0.00 0.00 DUM +ATOM 1339 O MOL D 447 10.670 9.038 9.648 0.00 0.00 DUM +ATOM 1340 H MOL D 447 9.949 9.024 8.890 0.00 0.00 DUM +ATOM 1341 H MOL D 447 11.451 8.482 9.361 0.00 0.00 DUM +ATOM 1342 O MOL D 448 1.891 8.377 4.863 0.00 0.00 DUM +ATOM 1343 H MOL D 448 1.975 9.332 4.762 0.00 0.00 DUM +ATOM 1344 H MOL D 448 1.709 7.959 3.941 0.00 0.00 DUM +ATOM 1345 O MOL D 449 3.409 2.388 12.467 0.00 0.00 DUM +ATOM 1346 H MOL D 449 3.422 3.372 12.214 0.00 0.00 DUM +ATOM 1347 H MOL D 449 2.516 1.906 12.280 0.00 0.00 DUM +ATOM 1348 O MOL D 450 19.806 26.504 1.381 0.00 0.00 DUM +ATOM 1349 H MOL D 450 18.990 25.875 1.319 0.00 0.00 DUM +ATOM 1350 H MOL D 450 19.401 27.226 1.900 0.00 0.00 DUM +ATOM 1351 O MOL D 451 9.756 14.408 14.492 0.00 0.00 DUM +ATOM 1352 H MOL D 451 9.678 14.558 13.498 0.00 0.00 DUM +ATOM 1353 H MOL D 451 9.010 13.772 14.853 0.00 0.00 DUM +ATOM 1354 O MOL D 452 1.737 6.688 21.126 0.00 0.00 DUM +ATOM 1355 H MOL D 452 2.350 6.512 21.959 0.00 0.00 DUM +ATOM 1356 H MOL D 452 1.157 7.512 21.361 0.00 0.00 DUM +ATOM 1357 O MOL D 453 12.449 10.727 19.851 0.00 0.00 DUM +ATOM 1358 H MOL D 453 12.637 11.163 18.961 0.00 0.00 DUM +ATOM 1359 H MOL D 453 12.129 9.779 19.607 0.00 0.00 DUM +ATOM 1360 O MOL D 454 14.780 11.184 2.281 0.00 0.00 DUM +ATOM 1361 H MOL D 454 14.345 10.312 2.646 0.00 0.00 DUM +ATOM 1362 H MOL D 454 15.778 10.904 2.270 0.00 0.00 DUM +ATOM 1363 O MOL D 455 11.101 12.681 8.443 0.00 0.00 DUM +ATOM 1364 H MOL D 455 11.539 12.112 9.201 0.00 0.00 DUM +ATOM 1365 H MOL D 455 11.595 13.556 8.427 0.00 0.00 DUM +ATOM 1366 O MOL D 456 18.944 25.773 7.090 0.00 0.00 DUM +ATOM 1367 H MOL D 456 19.028 25.724 8.059 0.00 0.00 DUM +ATOM 1368 H MOL D 456 18.220 26.412 6.918 0.00 0.00 DUM +ATOM 1369 O MOL D 457 9.820 0.648 12.121 0.00 0.00 DUM +ATOM 1370 H MOL D 457 10.815 0.787 12.335 0.00 0.00 DUM +ATOM 1371 H MOL D 457 9.504 1.572 11.910 0.00 0.00 DUM +ATOM 1372 O MOL D 458 23.869 4.309 14.741 0.00 0.00 DUM +ATOM 1373 H MOL D 458 23.588 4.682 13.831 0.00 0.00 DUM +ATOM 1374 H MOL D 458 24.825 3.981 14.708 0.00 0.00 DUM +ATOM 1375 O MOL D 459 2.740 7.989 12.055 0.00 0.00 DUM +ATOM 1376 H MOL D 459 3.443 8.586 11.684 0.00 0.00 DUM +ATOM 1377 H MOL D 459 2.884 8.166 13.026 0.00 0.00 DUM +ATOM 1378 O MOL D 460 24.856 10.524 6.476 0.00 0.00 DUM +ATOM 1379 H MOL D 460 24.607 9.999 5.626 0.00 0.00 DUM +ATOM 1380 H MOL D 460 24.058 10.598 7.068 0.00 0.00 DUM +ATOM 1381 O MOL D 461 9.212 7.038 12.254 0.00 0.00 DUM +ATOM 1382 H MOL D 461 9.658 7.669 12.900 0.00 0.00 DUM +ATOM 1383 H MOL D 461 9.932 6.450 11.840 0.00 0.00 DUM +ATOM 1384 O MOL D 462 22.290 10.998 7.932 0.00 0.00 DUM +ATOM 1385 H MOL D 462 21.951 11.944 8.021 0.00 0.00 DUM +ATOM 1386 H MOL D 462 21.614 10.534 7.338 0.00 0.00 DUM +ATOM 1387 O MOL D 463 16.819 23.279 3.845 0.00 0.00 DUM +ATOM 1388 H MOL D 463 16.132 22.801 4.394 0.00 0.00 DUM +ATOM 1389 H MOL D 463 17.015 24.172 4.224 0.00 0.00 DUM +ATOM 1390 O MOL D 464 16.110 16.264 4.930 0.00 0.00 DUM +ATOM 1391 H MOL D 464 15.634 15.727 4.215 0.00 0.00 DUM +ATOM 1392 H MOL D 464 16.713 16.820 4.483 0.00 0.00 DUM +ATOM 1393 O MOL D 465 24.229 8.214 21.485 0.00 0.00 DUM +ATOM 1394 H MOL D 465 24.904 8.678 22.107 0.00 0.00 DUM +ATOM 1395 H MOL D 465 24.036 7.276 21.821 0.00 0.00 DUM +ATOM 1396 O MOL D 466 6.386 18.954 26.171 0.00 0.00 DUM +ATOM 1397 H MOL D 466 7.064 19.661 26.341 0.00 0.00 DUM +ATOM 1398 H MOL D 466 6.918 18.118 25.973 0.00 0.00 DUM +ATOM 1399 O MOL D 467 6.191 1.635 11.771 0.00 0.00 DUM +ATOM 1400 H MOL D 467 6.353 1.807 10.772 0.00 0.00 DUM +ATOM 1401 H MOL D 467 5.219 1.855 11.957 0.00 0.00 DUM +ATOM 1402 O MOL D 468 15.676 17.326 8.300 0.00 0.00 DUM +ATOM 1403 H MOL D 468 15.166 17.057 9.103 0.00 0.00 DUM +ATOM 1404 H MOL D 468 15.818 18.357 8.262 0.00 0.00 DUM +ATOM 1405 O MOL D 469 2.622 21.651 7.052 0.00 0.00 DUM +ATOM 1406 H MOL D 469 2.173 21.478 7.994 0.00 0.00 DUM +ATOM 1407 H MOL D 469 3.216 22.474 7.132 0.00 0.00 DUM +ATOM 1408 O MOL D 470 24.019 -0.274 1.391 0.00 0.00 DUM +ATOM 1409 H MOL D 470 23.869 0.497 0.733 0.00 0.00 DUM +ATOM 1410 H MOL D 470 25.084 -0.428 1.403 0.00 0.00 DUM +ATOM 1411 O MOL D 471 3.120 12.509 14.511 0.00 0.00 DUM +ATOM 1412 H MOL D 471 2.364 12.294 13.910 0.00 0.00 DUM +ATOM 1413 H MOL D 471 4.017 12.279 14.022 0.00 0.00 DUM +ATOM 1414 O MOL D 472 11.413 24.754 5.661 0.00 0.00 DUM +ATOM 1415 H MOL D 472 12.303 25.191 6.062 0.00 0.00 DUM +ATOM 1416 H MOL D 472 11.567 23.787 5.504 0.00 0.00 DUM +ATOM 1417 O MOL D 473 20.309 1.588 21.075 0.00 0.00 DUM +ATOM 1418 H MOL D 473 20.618 1.993 21.931 0.00 0.00 DUM +ATOM 1419 H MOL D 473 20.509 2.284 20.384 0.00 0.00 DUM +ATOM 1420 O MOL D 474 10.875 5.843 17.884 0.00 0.00 DUM +ATOM 1421 H MOL D 474 10.839 4.977 17.302 0.00 0.00 DUM +ATOM 1422 H MOL D 474 11.268 6.501 17.186 0.00 0.00 DUM +ATOM 1423 O MOL D 475 25.325 20.787 13.002 0.00 0.00 DUM +ATOM 1424 H MOL D 475 26.321 20.863 12.842 0.00 0.00 DUM +ATOM 1425 H MOL D 475 24.950 21.634 13.432 0.00 0.00 DUM +ATOM 1426 O MOL D 476 10.741 8.606 13.944 0.00 0.00 DUM +ATOM 1427 H MOL D 476 11.662 8.276 13.694 0.00 0.00 DUM +ATOM 1428 H MOL D 476 10.756 9.339 14.668 0.00 0.00 DUM +ATOM 1429 O MOL D 477 1.712 3.835 23.734 0.00 0.00 DUM +ATOM 1430 H MOL D 477 1.538 4.441 24.548 0.00 0.00 DUM +ATOM 1431 H MOL D 477 1.576 2.932 24.187 0.00 0.00 DUM +ATOM 1432 O MOL D 478 17.389 6.588 24.511 0.00 0.00 DUM +ATOM 1433 H MOL D 478 16.781 7.424 24.660 0.00 0.00 DUM +ATOM 1434 H MOL D 478 18.285 6.789 24.954 0.00 0.00 DUM +ATOM 1435 O MOL D 479 24.418 6.633 18.779 0.00 0.00 DUM +ATOM 1436 H MOL D 479 24.897 5.752 18.895 0.00 0.00 DUM +ATOM 1437 H MOL D 479 24.390 7.025 19.688 0.00 0.00 DUM +ATOM 1438 O MOL D 480 11.681 9.689 24.420 0.00 0.00 DUM +ATOM 1439 H MOL D 480 12.191 9.549 23.573 0.00 0.00 DUM +ATOM 1440 H MOL D 480 10.954 8.966 24.333 0.00 0.00 DUM +ATOM 1441 O MOL D 481 15.974 15.624 16.208 0.00 0.00 DUM +ATOM 1442 H MOL D 481 15.706 14.722 15.829 0.00 0.00 DUM +ATOM 1443 H MOL D 481 16.828 16.002 15.814 0.00 0.00 DUM +ATOM 1444 O MOL D 482 1.591 11.635 8.339 0.00 0.00 DUM +ATOM 1445 H MOL D 482 1.051 10.794 8.461 0.00 0.00 DUM +ATOM 1446 H MOL D 482 2.341 11.614 9.040 0.00 0.00 DUM +ATOM 1447 O MOL D 483 21.969 20.870 5.262 0.00 0.00 DUM +ATOM 1448 H MOL D 483 22.606 20.613 4.516 0.00 0.00 DUM +ATOM 1449 H MOL D 483 21.151 21.201 4.817 0.00 0.00 DUM +ATOM 1450 O MOL D 484 15.313 10.605 11.221 0.00 0.00 DUM +ATOM 1451 H MOL D 484 15.794 10.637 12.099 0.00 0.00 DUM +ATOM 1452 H MOL D 484 14.902 9.629 11.157 0.00 0.00 DUM +ATOM 1453 O MOL D 485 16.741 0.759 10.877 0.00 0.00 DUM +ATOM 1454 H MOL D 485 16.063 0.923 10.152 0.00 0.00 DUM +ATOM 1455 H MOL D 485 16.958 1.608 11.319 0.00 0.00 DUM +ATOM 1456 O MOL D 486 7.992 16.692 26.368 0.00 0.00 DUM +ATOM 1457 H MOL D 486 8.148 15.709 26.513 0.00 0.00 DUM +ATOM 1458 H MOL D 486 8.864 17.043 25.949 0.00 0.00 DUM +ATOM 1459 O MOL D 487 3.903 15.743 19.077 0.00 0.00 DUM +ATOM 1460 H MOL D 487 4.201 16.637 18.777 0.00 0.00 DUM +ATOM 1461 H MOL D 487 4.708 15.216 19.282 0.00 0.00 DUM +ATOM 1462 O MOL D 488 14.100 9.727 -0.265 0.00 0.00 DUM +ATOM 1463 H MOL D 488 13.952 10.114 0.676 0.00 0.00 DUM +ATOM 1464 H MOL D 488 13.197 9.835 -0.749 0.00 0.00 DUM +ATOM 1465 O MOL D 489 8.714 8.681 7.654 0.00 0.00 DUM +ATOM 1466 H MOL D 489 8.177 9.553 7.479 0.00 0.00 DUM +ATOM 1467 H MOL D 489 8.733 8.293 6.761 0.00 0.00 DUM +ATOM 1468 O MOL D 490 23.410 16.131 16.036 0.00 0.00 DUM +ATOM 1469 H MOL D 490 23.627 15.283 15.509 0.00 0.00 DUM +ATOM 1470 H MOL D 490 23.864 16.883 15.623 0.00 0.00 DUM +ATOM 1471 O MOL D 491 22.043 6.803 10.115 0.00 0.00 DUM +ATOM 1472 H MOL D 491 22.944 7.325 10.145 0.00 0.00 DUM +ATOM 1473 H MOL D 491 21.316 7.530 9.996 0.00 0.00 DUM +ATOM 1474 O MOL D 492 3.797 2.907 22.002 0.00 0.00 DUM +ATOM 1475 H MOL D 492 4.249 2.301 22.649 0.00 0.00 DUM +ATOM 1476 H MOL D 492 2.902 3.171 22.434 0.00 0.00 DUM +ATOM 1477 O MOL D 493 19.006 2.356 3.013 0.00 0.00 DUM +ATOM 1478 H MOL D 493 19.390 3.305 3.124 0.00 0.00 DUM +ATOM 1479 H MOL D 493 19.274 1.995 3.951 0.00 0.00 DUM +ATOM 1480 O MOL D 494 18.840 13.541 8.583 0.00 0.00 DUM +ATOM 1481 H MOL D 494 18.341 14.310 8.128 0.00 0.00 DUM +ATOM 1482 H MOL D 494 18.590 13.656 9.548 0.00 0.00 DUM +ATOM 1483 O MOL D 495 12.124 23.521 11.486 0.00 0.00 DUM +ATOM 1484 H MOL D 495 11.505 23.799 10.753 0.00 0.00 DUM +ATOM 1485 H MOL D 495 12.838 22.919 11.054 0.00 0.00 DUM +ATOM 1486 O MOL D 496 21.071 3.623 12.698 0.00 0.00 DUM +ATOM 1487 H MOL D 496 21.528 2.860 13.157 0.00 0.00 DUM +ATOM 1488 H MOL D 496 21.663 4.198 12.111 0.00 0.00 DUM +ATOM 1489 O MOL D 497 3.818 18.778 25.485 0.00 0.00 DUM +ATOM 1490 H MOL D 497 4.859 18.772 25.686 0.00 0.00 DUM +ATOM 1491 H MOL D 497 3.579 17.885 25.081 0.00 0.00 DUM +ATOM 1492 O MOL D 498 20.502 9.503 16.667 0.00 0.00 DUM +ATOM 1493 H MOL D 498 21.173 8.971 16.196 0.00 0.00 DUM +ATOM 1494 H MOL D 498 20.590 9.267 17.661 0.00 0.00 DUM +ATOM 1495 O MOL D 499 12.550 5.275 23.977 0.00 0.00 DUM +ATOM 1496 H MOL D 499 13.046 4.386 24.086 0.00 0.00 DUM +ATOM 1497 H MOL D 499 13.155 5.976 24.478 0.00 0.00 DUM +ATOM 1498 O MOL D 500 -0.530 3.527 22.024 0.00 0.00 DUM +ATOM 1499 H MOL D 500 -1.160 3.093 22.753 0.00 0.00 DUM +ATOM 1500 H MOL D 500 0.263 3.967 22.486 0.00 0.00 DUM +ATOM 1501 C C6 D 1 18.733 17.973 16.799 0.00 0.00 DUM +ATOM 1502 C C6 D 1 19.867 16.988 16.293 0.00 0.00 DUM +ATOM 1503 H C6 D 1 18.864 18.832 16.180 0.00 0.00 DUM +ATOM 1504 C C6 D 1 19.666 15.499 16.489 0.00 0.00 DUM +ATOM 1505 H C6 D 1 20.928 17.239 16.503 0.00 0.00 DUM +ATOM 1506 N C6 D 1 20.751 14.780 16.661 0.00 0.00 DUM +ATOM 1507 O C6 D 1 18.573 15.035 16.447 0.00 0.00 DUM +ATOM 1508 C C6 D 1 20.755 13.342 16.776 0.00 0.00 DUM +ATOM 1509 H C6 D 1 21.712 15.144 16.757 0.00 0.00 DUM +ATOM 1510 C C6 D 1 20.719 12.821 18.188 0.00 0.00 DUM +ATOM 1511 C C6 D 1 22.048 12.793 16.132 0.00 0.00 DUM +ATOM 1512 H C6 D 1 19.884 12.870 16.221 0.00 0.00 DUM +ATOM 1513 H C6 D 1 21.621 12.987 18.745 0.00 0.00 DUM +ATOM 1514 H C6 D 1 20.459 11.743 18.194 0.00 0.00 DUM +ATOM 1515 H C6 D 1 19.977 13.355 18.775 0.00 0.00 DUM +ATOM 1516 H C6 D 1 22.025 11.714 15.958 0.00 0.00 DUM +ATOM 1517 H C6 D 1 22.951 12.967 16.844 0.00 0.00 DUM +ATOM 1518 H C6 D 1 22.097 13.211 15.141 0.00 0.00 DUM +ATOM 1519 H C6 D 1 17.812 17.599 16.434 0.00 0.00 DUM +ATOM 1520 H C6 D 1 19.847 17.106 15.209 0.00 0.00 DUM +ATOM 1521 C C6 D 2 17.290 18.517 18.770 0.00 0.00 DUM +ATOM 1522 C C6 D 2 18.672 18.103 18.320 0.00 0.00 DUM +ATOM 1523 H C6 D 2 16.576 17.802 18.421 0.00 0.00 DUM +ATOM 1524 C C6 D 2 19.851 18.931 18.844 0.00 0.00 DUM +ATOM 1525 N C6 D 2 20.611 19.671 17.953 0.00 0.00 DUM +ATOM 1526 O C6 D 2 20.194 18.930 20.028 0.00 0.00 DUM +ATOM 1527 C C6 D 2 21.652 20.554 18.386 0.00 0.00 DUM +ATOM 1528 H C6 D 2 20.317 19.745 16.953 0.00 0.00 DUM +ATOM 1529 C C6 D 2 21.318 21.929 18.091 0.00 0.00 DUM +ATOM 1530 C C6 D 2 22.916 20.010 17.654 0.00 0.00 DUM +ATOM 1531 H C6 D 2 21.823 20.508 19.455 0.00 0.00 DUM +ATOM 1532 H C6 D 2 22.129 22.599 18.201 0.00 0.00 DUM +ATOM 1533 H C6 D 2 20.534 22.243 18.679 0.00 0.00 DUM +ATOM 1534 H C6 D 2 20.994 22.022 17.019 0.00 0.00 DUM +ATOM 1535 H C6 D 2 22.771 19.898 16.600 0.00 0.00 DUM +ATOM 1536 H C6 D 2 23.251 18.997 17.946 0.00 0.00 DUM +ATOM 1537 H C6 D 2 23.751 20.729 17.779 0.00 0.00 DUM +ATOM 1538 H C6 D 2 17.284 18.361 19.844 0.00 0.00 DUM +ATOM 1539 H C6 D 2 18.877 17.087 18.707 0.00 0.00 DUM +ATOM 1540 C C6 D 2 15.339 20.230 19.226 0.00 0.00 DUM +ATOM 1541 C C6 D 2 16.758 19.942 18.534 0.00 0.00 DUM +ATOM 1542 H C6 D 2 15.473 20.438 20.322 0.00 0.00 DUM +ATOM 1543 C C6 D 2 16.757 20.477 17.087 0.00 0.00 DUM +ATOM 1544 N C6 D 2 17.362 21.623 16.940 0.00 0.00 DUM +ATOM 1545 O C6 D 2 16.230 19.829 16.223 0.00 0.00 DUM +ATOM 1546 C C6 D 2 17.482 22.439 15.741 0.00 0.00 DUM +ATOM 1547 H C6 D 2 17.542 22.101 17.845 0.00 0.00 DUM +ATOM 1548 C C6 D 2 16.090 22.755 15.134 0.00 0.00 DUM +ATOM 1549 C C6 D 2 18.484 21.918 14.830 0.00 0.00 DUM +ATOM 1550 H C6 D 2 17.832 23.442 16.030 0.00 0.00 DUM +ATOM 1551 H C6 D 2 16.204 23.275 14.246 0.00 0.00 DUM +ATOM 1552 H C6 D 2 15.393 23.259 15.766 0.00 0.00 DUM +ATOM 1553 H C6 D 2 15.742 21.799 14.771 0.00 0.00 DUM +ATOM 1554 H C6 D 2 18.299 20.881 14.477 0.00 0.00 DUM +ATOM 1555 H C6 D 2 19.507 21.876 15.161 0.00 0.00 DUM +ATOM 1556 H C6 D 2 18.509 22.480 13.891 0.00 0.00 DUM +ATOM 1557 H C6 D 2 14.988 21.206 18.853 0.00 0.00 DUM +ATOM 1558 H C6 D 2 17.384 20.705 19.006 0.00 0.00 DUM +ATOM 1559 C C6 D 2 12.738 19.994 19.110 0.00 0.00 DUM +ATOM 1560 C C6 D 2 14.149 19.252 18.976 0.00 0.00 DUM +ATOM 1561 H C6 D 2 12.962 21.053 18.850 0.00 0.00 DUM +ATOM 1562 C C6 D 2 14.288 18.025 19.809 0.00 0.00 DUM +ATOM 1563 N C6 D 2 14.319 16.766 19.314 0.00 0.00 DUM +ATOM 1564 O C6 D 2 14.385 18.192 21.048 0.00 0.00 DUM +ATOM 1565 C C6 D 2 14.617 15.546 20.163 0.00 0.00 DUM +ATOM 1566 H C6 D 2 14.295 16.527 18.319 0.00 0.00 DUM +ATOM 1567 C C6 D 2 16.092 15.446 20.377 0.00 0.00 DUM +ATOM 1568 C C6 D 2 14.008 14.238 19.570 0.00 0.00 DUM +ATOM 1569 H C6 D 2 14.023 15.831 21.049 0.00 0.00 DUM +ATOM 1570 H C6 D 2 16.279 16.348 20.948 0.00 0.00 DUM +ATOM 1571 H C6 D 2 16.625 15.439 19.422 0.00 0.00 DUM +ATOM 1572 H C6 D 2 16.476 14.586 20.876 0.00 0.00 DUM +ATOM 1573 H C6 D 2 14.266 14.058 18.545 0.00 0.00 DUM +ATOM 1574 H C6 D 2 12.905 14.192 19.563 0.00 0.00 DUM +ATOM 1575 H C6 D 2 14.417 13.452 20.187 0.00 0.00 DUM +ATOM 1576 H C6 D 2 12.099 19.552 18.392 0.00 0.00 DUM +ATOM 1577 H C6 D 2 14.324 18.875 17.934 0.00 0.00 DUM +ATOM 1578 C C6 D 2 10.586 20.484 20.334 0.00 0.00 DUM +ATOM 1579 C C6 D 2 12.063 20.090 20.477 0.00 0.00 DUM +ATOM 1580 H C6 D 2 10.147 19.632 19.788 0.00 0.00 DUM +ATOM 1581 C C6 D 2 12.776 20.987 21.488 0.00 0.00 DUM +ATOM 1582 N C6 D 2 13.110 20.438 22.631 0.00 0.00 DUM +ATOM 1583 O C6 D 2 12.986 22.145 21.281 0.00 0.00 DUM +ATOM 1584 C C6 D 2 13.814 21.040 23.775 0.00 0.00 DUM +ATOM 1585 H C6 D 2 12.904 19.465 22.830 0.00 0.00 DUM +ATOM 1586 C C6 D 2 15.322 20.754 23.606 0.00 0.00 DUM +ATOM 1587 C C6 D 2 13.324 20.386 25.133 0.00 0.00 DUM +ATOM 1588 H C6 D 2 13.669 22.130 23.759 0.00 0.00 DUM +ATOM 1589 H C6 D 2 15.711 21.326 22.711 0.00 0.00 DUM +ATOM 1590 H C6 D 2 15.558 19.756 23.485 0.00 0.00 DUM +ATOM 1591 H C6 D 2 15.924 21.172 24.344 0.00 0.00 DUM +ATOM 1592 H C6 D 2 13.663 19.320 25.141 0.00 0.00 DUM +ATOM 1593 H C6 D 2 12.248 20.368 25.036 0.00 0.00 DUM +ATOM 1594 H C6 D 2 13.690 21.064 25.972 0.00 0.00 DUM +ATOM 1595 H C6 D 2 10.152 20.416 21.334 0.00 0.00 DUM +ATOM 1596 H C6 D 2 12.010 19.130 20.940 0.00 0.00 DUM +ATOM 1597 C C6 D 2 8.631 22.203 19.896 0.00 0.00 DUM +ATOM 1598 C C6 D 2 10.103 21.811 19.666 0.00 0.00 DUM +ATOM 1599 H C6 D 2 8.501 22.564 20.871 0.00 0.00 DUM +ATOM 1600 C C6 D 2 10.340 21.750 18.169 0.00 0.00 DUM +ATOM 1601 N C6 D 2 10.905 22.753 17.484 0.00 0.00 DUM +ATOM 1602 O C6 D 2 10.034 20.737 17.527 0.00 0.00 DUM +ATOM 1603 C C6 D 2 11.514 22.820 16.137 0.00 0.00 DUM +ATOM 1604 H C6 D 2 11.041 23.573 18.016 0.00 0.00 DUM +ATOM 1605 C C6 D 2 10.635 22.242 15.036 0.00 0.00 DUM +ATOM 1606 C C6 D 2 12.921 22.042 16.200 0.00 0.00 DUM +ATOM 1607 H C6 D 2 11.889 23.805 15.990 0.00 0.00 DUM +ATOM 1608 H C6 D 2 9.677 22.709 15.137 0.00 0.00 DUM +ATOM 1609 H C6 D 2 10.498 21.184 14.947 0.00 0.00 DUM +ATOM 1610 H C6 D 2 11.029 22.460 14.051 0.00 0.00 DUM +ATOM 1611 H C6 D 2 13.028 20.982 16.513 0.00 0.00 DUM +ATOM 1612 H C6 D 2 13.566 22.592 16.867 0.00 0.00 DUM +ATOM 1613 H C6 D 2 13.312 22.256 15.221 0.00 0.00 DUM +ATOM 1614 H C6 D 2 8.450 23.041 19.274 0.00 0.00 DUM +ATOM 1615 H C6 D 2 10.758 22.531 20.100 0.00 0.00 DUM +ATOM 1616 C C6 D 2 6.240 21.658 18.978 0.00 0.00 DUM +ATOM 1617 C C6 D 2 7.554 21.079 19.597 0.00 0.00 DUM +ATOM 1618 H C6 D 2 6.380 22.437 18.172 0.00 0.00 DUM +ATOM 1619 C C6 D 2 7.349 20.179 20.776 0.00 0.00 DUM +ATOM 1620 N C6 D 2 7.660 18.897 20.561 0.00 0.00 DUM +ATOM 1621 O C6 D 2 6.925 20.498 21.866 0.00 0.00 DUM +ATOM 1622 C C6 D 2 7.724 17.725 21.339 0.00 0.00 DUM +ATOM 1623 H C6 D 2 7.886 18.674 19.578 0.00 0.00 DUM +ATOM 1624 C C6 D 2 6.189 17.312 21.685 0.00 0.00 DUM +ATOM 1625 C C6 D 2 8.607 17.842 22.530 0.00 0.00 DUM +ATOM 1626 H C6 D 2 8.146 17.079 20.574 0.00 0.00 DUM +ATOM 1627 H C6 D 2 5.565 17.114 20.775 0.00 0.00 DUM +ATOM 1628 H C6 D 2 5.826 18.124 22.300 0.00 0.00 DUM +ATOM 1629 H C6 D 2 6.013 16.503 22.440 0.00 0.00 DUM +ATOM 1630 H C6 D 2 8.193 18.452 23.331 0.00 0.00 DUM +ATOM 1631 H C6 D 2 9.653 18.144 22.247 0.00 0.00 DUM +ATOM 1632 H C6 D 2 8.636 16.886 23.018 0.00 0.00 DUM +ATOM 1633 H C6 D 2 5.754 20.801 18.446 0.00 0.00 DUM +ATOM 1634 H C6 D 2 7.896 20.481 18.759 0.00 0.00 DUM +ATOM 1635 C C6 D 2 3.792 22.207 19.476 0.00 0.00 DUM +ATOM 1636 C C6 D 2 5.213 22.303 19.982 0.00 0.00 DUM +ATOM 1637 H C6 D 2 3.663 21.173 19.108 0.00 0.00 DUM +ATOM 1638 C C6 D 2 5.725 23.679 20.464 0.00 0.00 DUM +ATOM 1639 N C6 D 2 5.906 23.794 21.783 0.00 0.00 DUM +ATOM 1640 O C6 D 2 5.810 24.609 19.660 0.00 0.00 DUM +ATOM 1641 C C6 D 2 6.470 24.880 22.548 0.00 0.00 DUM +ATOM 1642 H C6 D 2 5.709 23.019 22.365 0.00 0.00 DUM +ATOM 1643 C C6 D 2 5.897 26.219 22.186 0.00 0.00 DUM +ATOM 1644 C C6 D 2 7.953 24.825 22.424 0.00 0.00 DUM +ATOM 1645 H C6 D 2 6.159 24.661 23.579 0.00 0.00 DUM +ATOM 1646 H C6 D 2 6.225 26.781 23.024 0.00 0.00 DUM +ATOM 1647 H C6 D 2 4.760 26.164 22.305 0.00 0.00 DUM +ATOM 1648 H C6 D 2 6.362 26.725 21.271 0.00 0.00 DUM +ATOM 1649 H C6 D 2 8.262 23.883 22.855 0.00 0.00 DUM +ATOM 1650 H C6 D 2 8.354 25.530 23.106 0.00 0.00 DUM +ATOM 1651 H C6 D 2 8.433 24.994 21.439 0.00 0.00 DUM +ATOM 1652 H C6 D 2 3.117 22.091 20.325 0.00 0.00 DUM +ATOM 1653 H C6 D 2 5.147 21.726 20.897 0.00 0.00 DUM +ATOM 1654 C C6 D 2 1.639 23.405 18.499 0.00 0.00 DUM +ATOM 1655 C C6 D 2 3.206 23.402 18.569 0.00 0.00 DUM +ATOM 1656 H C6 D 2 1.258 23.575 19.494 0.00 0.00 DUM +ATOM 1657 C C6 D 2 3.912 23.542 17.133 0.00 0.00 DUM +ATOM 1658 N C6 D 2 4.679 24.599 16.838 0.00 0.00 DUM +ATOM 1659 O C6 D 2 3.683 22.605 16.328 0.00 0.00 DUM +ATOM 1660 C C6 D 2 5.444 24.758 15.598 0.00 0.00 DUM +ATOM 1661 H C6 D 2 4.536 25.405 17.469 0.00 0.00 DUM +ATOM 1662 C C6 D 2 6.950 24.757 15.902 0.00 0.00 DUM +ATOM 1663 C C6 D 2 5.028 26.146 15.027 0.00 0.00 DUM +ATOM 1664 H C6 D 2 5.094 23.985 14.928 0.00 0.00 DUM +ATOM 1665 H C6 D 2 7.279 23.896 16.486 0.00 0.00 DUM +ATOM 1666 H C6 D 2 7.156 25.667 16.489 0.00 0.00 DUM +ATOM 1667 H C6 D 2 7.520 24.785 14.931 0.00 0.00 DUM +ATOM 1668 H C6 D 2 4.728 26.773 15.825 0.00 0.00 DUM +ATOM 1669 H C6 D 2 4.187 26.099 14.357 0.00 0.00 DUM +ATOM 1670 H C6 D 2 5.847 26.548 14.505 0.00 0.00 DUM +ATOM 1671 H C6 D 2 1.381 24.304 17.880 0.00 0.00 DUM +ATOM 1672 H C6 D 2 3.357 24.210 19.216 0.00 0.00 DUM +ATOM 1673 C C6 D 3 -0.342 22.410 17.116 0.00 0.00 DUM +ATOM 1674 C C6 D 3 0.926 22.035 17.846 0.00 0.00 DUM +ATOM 1675 H C6 D 3 -1.163 22.604 17.823 0.00 0.00 DUM +ATOM 1676 H C6 D 3 -0.770 21.629 16.543 0.00 0.00 DUM +ATOM 1677 C C6 D 3 0.562 20.888 18.871 0.00 0.00 DUM +ATOM 1678 N C6 D 3 0.983 19.639 18.589 0.00 0.00 DUM +ATOM 1679 O C6 D 3 -0.108 21.134 19.889 0.00 0.00 DUM +ATOM 1680 C C6 D 3 0.889 18.299 19.162 0.00 0.00 DUM +ATOM 1681 H C6 D 3 1.521 19.668 17.688 0.00 0.00 DUM +ATOM 1682 C C6 D 3 -0.496 17.967 19.739 0.00 0.00 DUM +ATOM 1683 C C6 D 3 1.980 18.077 20.178 0.00 0.00 DUM +ATOM 1684 H C6 D 3 0.998 17.672 18.297 0.00 0.00 DUM +ATOM 1685 H C6 D 3 -1.184 17.492 19.045 0.00 0.00 DUM +ATOM 1686 H C6 D 3 -0.959 18.852 20.189 0.00 0.00 DUM +ATOM 1687 H C6 D 3 -0.375 17.226 20.558 0.00 0.00 DUM +ATOM 1688 H C6 D 3 2.033 18.954 20.876 0.00 0.00 DUM +ATOM 1689 H C6 D 3 2.841 17.933 19.614 0.00 0.00 DUM +ATOM 1690 H C6 D 3 1.877 17.259 20.860 0.00 0.00 DUM +ATOM 1691 H C6 D 3 -0.289 23.188 16.360 0.00 0.00 DUM +ATOM 1692 H C6 D 3 1.480 21.553 17.109 0.00 0.00 DUM +ATOM 1693 Ca MOL D 1 1.327 22.434 0.274 0.00 0.00 DUM +ATOM 1694 Cl MOL D 1 1.099 24.928 1.367 0.00 0.00 DUM +ATOM 1695 Cl MOL D 2 14.330 1.883 9.206 0.00 0.00 DUM +END diff --git a/tools/moltemplate/tutorial-files/model.psf b/tools/moltemplate/tutorial-files/model.psf new file mode 100644 index 00000000000..a1df73c59ab --- /dev/null +++ b/tools/moltemplate/tutorial-files/model.psf @@ -0,0 +1,2800 @@ +PSF + + 1 !NTITLE + REMARKS VMD-generated NAMD/X-Plor PSF structure file + + 1695 !NATOM + 1 DUM 1 MOL O O 0.000000 15.9994 0 + 2 DUM 1 MOL H H 0.000000 1.0079 0 + 3 DUM 1 MOL H H 0.000000 1.0079 0 + 4 DUM 2 MOL O O 0.000000 15.9994 0 + 5 DUM 2 MOL H H 0.000000 1.0079 0 + 6 DUM 2 MOL H H 0.000000 1.0079 0 + 7 DUM 3 MOL O O 0.000000 15.9994 0 + 8 DUM 3 MOL H H 0.000000 1.0079 0 + 9 DUM 3 MOL H H 0.000000 1.0079 0 + 10 DUM 4 MOL O O 0.000000 15.9994 0 + 11 DUM 4 MOL H H 0.000000 1.0079 0 + 12 DUM 4 MOL H H 0.000000 1.0079 0 + 13 DUM 5 MOL O O 0.000000 15.9994 0 + 14 DUM 5 MOL H H 0.000000 1.0079 0 + 15 DUM 5 MOL H H 0.000000 1.0079 0 + 16 DUM 6 MOL O O 0.000000 15.9994 0 + 17 DUM 6 MOL H H 0.000000 1.0079 0 + 18 DUM 6 MOL H H 0.000000 1.0079 0 + 19 DUM 7 MOL O O 0.000000 15.9994 0 + 20 DUM 7 MOL H H 0.000000 1.0079 0 + 21 DUM 7 MOL H H 0.000000 1.0079 0 + 22 DUM 8 MOL O O 0.000000 15.9994 0 + 23 DUM 8 MOL H H 0.000000 1.0079 0 + 24 DUM 8 MOL H H 0.000000 1.0079 0 + 25 DUM 9 MOL O O 0.000000 15.9994 0 + 26 DUM 9 MOL H H 0.000000 1.0079 0 + 27 DUM 9 MOL H H 0.000000 1.0079 0 + 28 DUM 10 MOL O O 0.000000 15.9994 0 + 29 DUM 10 MOL H H 0.000000 1.0079 0 + 30 DUM 10 MOL H H 0.000000 1.0079 0 + 31 DUM 11 MOL O O 0.000000 15.9994 0 + 32 DUM 11 MOL H H 0.000000 1.0079 0 + 33 DUM 11 MOL H H 0.000000 1.0079 0 + 34 DUM 12 MOL O O 0.000000 15.9994 0 + 35 DUM 12 MOL H H 0.000000 1.0079 0 + 36 DUM 12 MOL H H 0.000000 1.0079 0 + 37 DUM 13 MOL O O 0.000000 15.9994 0 + 38 DUM 13 MOL H H 0.000000 1.0079 0 + 39 DUM 13 MOL H H 0.000000 1.0079 0 + 40 DUM 14 MOL O O 0.000000 15.9994 0 + 41 DUM 14 MOL H H 0.000000 1.0079 0 + 42 DUM 14 MOL H H 0.000000 1.0079 0 + 43 DUM 15 MOL O O 0.000000 15.9994 0 + 44 DUM 15 MOL H H 0.000000 1.0079 0 + 45 DUM 15 MOL H H 0.000000 1.0079 0 + 46 DUM 16 MOL O O 0.000000 15.9994 0 + 47 DUM 16 MOL H H 0.000000 1.0079 0 + 48 DUM 16 MOL H H 0.000000 1.0079 0 + 49 DUM 17 MOL O O 0.000000 15.9994 0 + 50 DUM 17 MOL H H 0.000000 1.0079 0 + 51 DUM 17 MOL H H 0.000000 1.0079 0 + 52 DUM 18 MOL O O 0.000000 15.9994 0 + 53 DUM 18 MOL H H 0.000000 1.0079 0 + 54 DUM 18 MOL H H 0.000000 1.0079 0 + 55 DUM 19 MOL O O 0.000000 15.9994 0 + 56 DUM 19 MOL H H 0.000000 1.0079 0 + 57 DUM 19 MOL H H 0.000000 1.0079 0 + 58 DUM 20 MOL O O 0.000000 15.9994 0 + 59 DUM 20 MOL H H 0.000000 1.0079 0 + 60 DUM 20 MOL H H 0.000000 1.0079 0 + 61 DUM 21 MOL O O 0.000000 15.9994 0 + 62 DUM 21 MOL H H 0.000000 1.0079 0 + 63 DUM 21 MOL H H 0.000000 1.0079 0 + 64 DUM 22 MOL O O 0.000000 15.9994 0 + 65 DUM 22 MOL H H 0.000000 1.0079 0 + 66 DUM 22 MOL H H 0.000000 1.0079 0 + 67 DUM 23 MOL O O 0.000000 15.9994 0 + 68 DUM 23 MOL H H 0.000000 1.0079 0 + 69 DUM 23 MOL H H 0.000000 1.0079 0 + 70 DUM 24 MOL O O 0.000000 15.9994 0 + 71 DUM 24 MOL H H 0.000000 1.0079 0 + 72 DUM 24 MOL H H 0.000000 1.0079 0 + 73 DUM 25 MOL O O 0.000000 15.9994 0 + 74 DUM 25 MOL H H 0.000000 1.0079 0 + 75 DUM 25 MOL H H 0.000000 1.0079 0 + 76 DUM 26 MOL O O 0.000000 15.9994 0 + 77 DUM 26 MOL H H 0.000000 1.0079 0 + 78 DUM 26 MOL H H 0.000000 1.0079 0 + 79 DUM 27 MOL O O 0.000000 15.9994 0 + 80 DUM 27 MOL H H 0.000000 1.0079 0 + 81 DUM 27 MOL H H 0.000000 1.0079 0 + 82 DUM 28 MOL O O 0.000000 15.9994 0 + 83 DUM 28 MOL H H 0.000000 1.0079 0 + 84 DUM 28 MOL H H 0.000000 1.0079 0 + 85 DUM 29 MOL O O 0.000000 15.9994 0 + 86 DUM 29 MOL H H 0.000000 1.0079 0 + 87 DUM 29 MOL H H 0.000000 1.0079 0 + 88 DUM 30 MOL O O 0.000000 15.9994 0 + 89 DUM 30 MOL H H 0.000000 1.0079 0 + 90 DUM 30 MOL H H 0.000000 1.0079 0 + 91 DUM 31 MOL O O 0.000000 15.9994 0 + 92 DUM 31 MOL H H 0.000000 1.0079 0 + 93 DUM 31 MOL H H 0.000000 1.0079 0 + 94 DUM 32 MOL O O 0.000000 15.9994 0 + 95 DUM 32 MOL H H 0.000000 1.0079 0 + 96 DUM 32 MOL H H 0.000000 1.0079 0 + 97 DUM 33 MOL O O 0.000000 15.9994 0 + 98 DUM 33 MOL H H 0.000000 1.0079 0 + 99 DUM 33 MOL H H 0.000000 1.0079 0 + 100 DUM 34 MOL O O 0.000000 15.9994 0 + 101 DUM 34 MOL H H 0.000000 1.0079 0 + 102 DUM 34 MOL H H 0.000000 1.0079 0 + 103 DUM 35 MOL O O 0.000000 15.9994 0 + 104 DUM 35 MOL H H 0.000000 1.0079 0 + 105 DUM 35 MOL H H 0.000000 1.0079 0 + 106 DUM 36 MOL O O 0.000000 15.9994 0 + 107 DUM 36 MOL H H 0.000000 1.0079 0 + 108 DUM 36 MOL H H 0.000000 1.0079 0 + 109 DUM 37 MOL O O 0.000000 15.9994 0 + 110 DUM 37 MOL H H 0.000000 1.0079 0 + 111 DUM 37 MOL H H 0.000000 1.0079 0 + 112 DUM 38 MOL O O 0.000000 15.9994 0 + 113 DUM 38 MOL H H 0.000000 1.0079 0 + 114 DUM 38 MOL H H 0.000000 1.0079 0 + 115 DUM 39 MOL O O 0.000000 15.9994 0 + 116 DUM 39 MOL H H 0.000000 1.0079 0 + 117 DUM 39 MOL H H 0.000000 1.0079 0 + 118 DUM 40 MOL O O 0.000000 15.9994 0 + 119 DUM 40 MOL H H 0.000000 1.0079 0 + 120 DUM 40 MOL H H 0.000000 1.0079 0 + 121 DUM 41 MOL O O 0.000000 15.9994 0 + 122 DUM 41 MOL H H 0.000000 1.0079 0 + 123 DUM 41 MOL H H 0.000000 1.0079 0 + 124 DUM 42 MOL O O 0.000000 15.9994 0 + 125 DUM 42 MOL H H 0.000000 1.0079 0 + 126 DUM 42 MOL H H 0.000000 1.0079 0 + 127 DUM 43 MOL O O 0.000000 15.9994 0 + 128 DUM 43 MOL H H 0.000000 1.0079 0 + 129 DUM 43 MOL H H 0.000000 1.0079 0 + 130 DUM 44 MOL O O 0.000000 15.9994 0 + 131 DUM 44 MOL H H 0.000000 1.0079 0 + 132 DUM 44 MOL H H 0.000000 1.0079 0 + 133 DUM 45 MOL O O 0.000000 15.9994 0 + 134 DUM 45 MOL H H 0.000000 1.0079 0 + 135 DUM 45 MOL H H 0.000000 1.0079 0 + 136 DUM 46 MOL O O 0.000000 15.9994 0 + 137 DUM 46 MOL H H 0.000000 1.0079 0 + 138 DUM 46 MOL H H 0.000000 1.0079 0 + 139 DUM 47 MOL O O 0.000000 15.9994 0 + 140 DUM 47 MOL H H 0.000000 1.0079 0 + 141 DUM 47 MOL H H 0.000000 1.0079 0 + 142 DUM 48 MOL O O 0.000000 15.9994 0 + 143 DUM 48 MOL H H 0.000000 1.0079 0 + 144 DUM 48 MOL H H 0.000000 1.0079 0 + 145 DUM 49 MOL O O 0.000000 15.9994 0 + 146 DUM 49 MOL H H 0.000000 1.0079 0 + 147 DUM 49 MOL H H 0.000000 1.0079 0 + 148 DUM 50 MOL O O 0.000000 15.9994 0 + 149 DUM 50 MOL H H 0.000000 1.0079 0 + 150 DUM 50 MOL H H 0.000000 1.0079 0 + 151 DUM 51 MOL O O 0.000000 15.9994 0 + 152 DUM 51 MOL H H 0.000000 1.0079 0 + 153 DUM 51 MOL H H 0.000000 1.0079 0 + 154 DUM 52 MOL O O 0.000000 15.9994 0 + 155 DUM 52 MOL H H 0.000000 1.0079 0 + 156 DUM 52 MOL H H 0.000000 1.0079 0 + 157 DUM 53 MOL O O 0.000000 15.9994 0 + 158 DUM 53 MOL H H 0.000000 1.0079 0 + 159 DUM 53 MOL H H 0.000000 1.0079 0 + 160 DUM 54 MOL O O 0.000000 15.9994 0 + 161 DUM 54 MOL H H 0.000000 1.0079 0 + 162 DUM 54 MOL H H 0.000000 1.0079 0 + 163 DUM 55 MOL O O 0.000000 15.9994 0 + 164 DUM 55 MOL H H 0.000000 1.0079 0 + 165 DUM 55 MOL H H 0.000000 1.0079 0 + 166 DUM 56 MOL O O 0.000000 15.9994 0 + 167 DUM 56 MOL H H 0.000000 1.0079 0 + 168 DUM 56 MOL H H 0.000000 1.0079 0 + 169 DUM 57 MOL O O 0.000000 15.9994 0 + 170 DUM 57 MOL H H 0.000000 1.0079 0 + 171 DUM 57 MOL H H 0.000000 1.0079 0 + 172 DUM 58 MOL O O 0.000000 15.9994 0 + 173 DUM 58 MOL H H 0.000000 1.0079 0 + 174 DUM 58 MOL H H 0.000000 1.0079 0 + 175 DUM 59 MOL O O 0.000000 15.9994 0 + 176 DUM 59 MOL H H 0.000000 1.0079 0 + 177 DUM 59 MOL H H 0.000000 1.0079 0 + 178 DUM 60 MOL O O 0.000000 15.9994 0 + 179 DUM 60 MOL H H 0.000000 1.0079 0 + 180 DUM 60 MOL H H 0.000000 1.0079 0 + 181 DUM 61 MOL O O 0.000000 15.9994 0 + 182 DUM 61 MOL H H 0.000000 1.0079 0 + 183 DUM 61 MOL H H 0.000000 1.0079 0 + 184 DUM 62 MOL O O 0.000000 15.9994 0 + 185 DUM 62 MOL H H 0.000000 1.0079 0 + 186 DUM 62 MOL H H 0.000000 1.0079 0 + 187 DUM 63 MOL O O 0.000000 15.9994 0 + 188 DUM 63 MOL H H 0.000000 1.0079 0 + 189 DUM 63 MOL H H 0.000000 1.0079 0 + 190 DUM 64 MOL O O 0.000000 15.9994 0 + 191 DUM 64 MOL H H 0.000000 1.0079 0 + 192 DUM 64 MOL H H 0.000000 1.0079 0 + 193 DUM 65 MOL O O 0.000000 15.9994 0 + 194 DUM 65 MOL H H 0.000000 1.0079 0 + 195 DUM 65 MOL H H 0.000000 1.0079 0 + 196 DUM 66 MOL O O 0.000000 15.9994 0 + 197 DUM 66 MOL H H 0.000000 1.0079 0 + 198 DUM 66 MOL H H 0.000000 1.0079 0 + 199 DUM 67 MOL O O 0.000000 15.9994 0 + 200 DUM 67 MOL H H 0.000000 1.0079 0 + 201 DUM 67 MOL H H 0.000000 1.0079 0 + 202 DUM 68 MOL O O 0.000000 15.9994 0 + 203 DUM 68 MOL H H 0.000000 1.0079 0 + 204 DUM 68 MOL H H 0.000000 1.0079 0 + 205 DUM 69 MOL O O 0.000000 15.9994 0 + 206 DUM 69 MOL H H 0.000000 1.0079 0 + 207 DUM 69 MOL H H 0.000000 1.0079 0 + 208 DUM 70 MOL O O 0.000000 15.9994 0 + 209 DUM 70 MOL H H 0.000000 1.0079 0 + 210 DUM 70 MOL H H 0.000000 1.0079 0 + 211 DUM 71 MOL O O 0.000000 15.9994 0 + 212 DUM 71 MOL H H 0.000000 1.0079 0 + 213 DUM 71 MOL H H 0.000000 1.0079 0 + 214 DUM 72 MOL O O 0.000000 15.9994 0 + 215 DUM 72 MOL H H 0.000000 1.0079 0 + 216 DUM 72 MOL H H 0.000000 1.0079 0 + 217 DUM 73 MOL O O 0.000000 15.9994 0 + 218 DUM 73 MOL H H 0.000000 1.0079 0 + 219 DUM 73 MOL H H 0.000000 1.0079 0 + 220 DUM 74 MOL O O 0.000000 15.9994 0 + 221 DUM 74 MOL H H 0.000000 1.0079 0 + 222 DUM 74 MOL H H 0.000000 1.0079 0 + 223 DUM 75 MOL O O 0.000000 15.9994 0 + 224 DUM 75 MOL H H 0.000000 1.0079 0 + 225 DUM 75 MOL H H 0.000000 1.0079 0 + 226 DUM 76 MOL O O 0.000000 15.9994 0 + 227 DUM 76 MOL H H 0.000000 1.0079 0 + 228 DUM 76 MOL H H 0.000000 1.0079 0 + 229 DUM 77 MOL O O 0.000000 15.9994 0 + 230 DUM 77 MOL H H 0.000000 1.0079 0 + 231 DUM 77 MOL H H 0.000000 1.0079 0 + 232 DUM 78 MOL O O 0.000000 15.9994 0 + 233 DUM 78 MOL H H 0.000000 1.0079 0 + 234 DUM 78 MOL H H 0.000000 1.0079 0 + 235 DUM 79 MOL O O 0.000000 15.9994 0 + 236 DUM 79 MOL H H 0.000000 1.0079 0 + 237 DUM 79 MOL H H 0.000000 1.0079 0 + 238 DUM 80 MOL O O 0.000000 15.9994 0 + 239 DUM 80 MOL H H 0.000000 1.0079 0 + 240 DUM 80 MOL H H 0.000000 1.0079 0 + 241 DUM 81 MOL O O 0.000000 15.9994 0 + 242 DUM 81 MOL H H 0.000000 1.0079 0 + 243 DUM 81 MOL H H 0.000000 1.0079 0 + 244 DUM 82 MOL O O 0.000000 15.9994 0 + 245 DUM 82 MOL H H 0.000000 1.0079 0 + 246 DUM 82 MOL H H 0.000000 1.0079 0 + 247 DUM 83 MOL O O 0.000000 15.9994 0 + 248 DUM 83 MOL H H 0.000000 1.0079 0 + 249 DUM 83 MOL H H 0.000000 1.0079 0 + 250 DUM 84 MOL O O 0.000000 15.9994 0 + 251 DUM 84 MOL H H 0.000000 1.0079 0 + 252 DUM 84 MOL H H 0.000000 1.0079 0 + 253 DUM 85 MOL O O 0.000000 15.9994 0 + 254 DUM 85 MOL H H 0.000000 1.0079 0 + 255 DUM 85 MOL H H 0.000000 1.0079 0 + 256 DUM 86 MOL O O 0.000000 15.9994 0 + 257 DUM 86 MOL H H 0.000000 1.0079 0 + 258 DUM 86 MOL H H 0.000000 1.0079 0 + 259 DUM 87 MOL O O 0.000000 15.9994 0 + 260 DUM 87 MOL H H 0.000000 1.0079 0 + 261 DUM 87 MOL H H 0.000000 1.0079 0 + 262 DUM 88 MOL O O 0.000000 15.9994 0 + 263 DUM 88 MOL H H 0.000000 1.0079 0 + 264 DUM 88 MOL H H 0.000000 1.0079 0 + 265 DUM 89 MOL O O 0.000000 15.9994 0 + 266 DUM 89 MOL H H 0.000000 1.0079 0 + 267 DUM 89 MOL H H 0.000000 1.0079 0 + 268 DUM 90 MOL O O 0.000000 15.9994 0 + 269 DUM 90 MOL H H 0.000000 1.0079 0 + 270 DUM 90 MOL H H 0.000000 1.0079 0 + 271 DUM 91 MOL O O 0.000000 15.9994 0 + 272 DUM 91 MOL H H 0.000000 1.0079 0 + 273 DUM 91 MOL H H 0.000000 1.0079 0 + 274 DUM 92 MOL O O 0.000000 15.9994 0 + 275 DUM 92 MOL H H 0.000000 1.0079 0 + 276 DUM 92 MOL H H 0.000000 1.0079 0 + 277 DUM 93 MOL O O 0.000000 15.9994 0 + 278 DUM 93 MOL H H 0.000000 1.0079 0 + 279 DUM 93 MOL H H 0.000000 1.0079 0 + 280 DUM 94 MOL O O 0.000000 15.9994 0 + 281 DUM 94 MOL H H 0.000000 1.0079 0 + 282 DUM 94 MOL H H 0.000000 1.0079 0 + 283 DUM 95 MOL O O 0.000000 15.9994 0 + 284 DUM 95 MOL H H 0.000000 1.0079 0 + 285 DUM 95 MOL H H 0.000000 1.0079 0 + 286 DUM 96 MOL O O 0.000000 15.9994 0 + 287 DUM 96 MOL H H 0.000000 1.0079 0 + 288 DUM 96 MOL H H 0.000000 1.0079 0 + 289 DUM 97 MOL O O 0.000000 15.9994 0 + 290 DUM 97 MOL H H 0.000000 1.0079 0 + 291 DUM 97 MOL H H 0.000000 1.0079 0 + 292 DUM 98 MOL O O 0.000000 15.9994 0 + 293 DUM 98 MOL H H 0.000000 1.0079 0 + 294 DUM 98 MOL H H 0.000000 1.0079 0 + 295 DUM 99 MOL O O 0.000000 15.9994 0 + 296 DUM 99 MOL H H 0.000000 1.0079 0 + 297 DUM 99 MOL H H 0.000000 1.0079 0 + 298 DUM 100 MOL O O 0.000000 15.9994 0 + 299 DUM 100 MOL H H 0.000000 1.0079 0 + 300 DUM 100 MOL H H 0.000000 1.0079 0 + 301 DUM 101 MOL O O 0.000000 15.9994 0 + 302 DUM 101 MOL H H 0.000000 1.0079 0 + 303 DUM 101 MOL H H 0.000000 1.0079 0 + 304 DUM 102 MOL O O 0.000000 15.9994 0 + 305 DUM 102 MOL H H 0.000000 1.0079 0 + 306 DUM 102 MOL H H 0.000000 1.0079 0 + 307 DUM 103 MOL O O 0.000000 15.9994 0 + 308 DUM 103 MOL H H 0.000000 1.0079 0 + 309 DUM 103 MOL H H 0.000000 1.0079 0 + 310 DUM 104 MOL O O 0.000000 15.9994 0 + 311 DUM 104 MOL H H 0.000000 1.0079 0 + 312 DUM 104 MOL H H 0.000000 1.0079 0 + 313 DUM 105 MOL O O 0.000000 15.9994 0 + 314 DUM 105 MOL H H 0.000000 1.0079 0 + 315 DUM 105 MOL H H 0.000000 1.0079 0 + 316 DUM 106 MOL O O 0.000000 15.9994 0 + 317 DUM 106 MOL H H 0.000000 1.0079 0 + 318 DUM 106 MOL H H 0.000000 1.0079 0 + 319 DUM 107 MOL O O 0.000000 15.9994 0 + 320 DUM 107 MOL H H 0.000000 1.0079 0 + 321 DUM 107 MOL H H 0.000000 1.0079 0 + 322 DUM 108 MOL O O 0.000000 15.9994 0 + 323 DUM 108 MOL H H 0.000000 1.0079 0 + 324 DUM 108 MOL H H 0.000000 1.0079 0 + 325 DUM 109 MOL O O 0.000000 15.9994 0 + 326 DUM 109 MOL H H 0.000000 1.0079 0 + 327 DUM 109 MOL H H 0.000000 1.0079 0 + 328 DUM 110 MOL O O 0.000000 15.9994 0 + 329 DUM 110 MOL H H 0.000000 1.0079 0 + 330 DUM 110 MOL H H 0.000000 1.0079 0 + 331 DUM 111 MOL O O 0.000000 15.9994 0 + 332 DUM 111 MOL H H 0.000000 1.0079 0 + 333 DUM 111 MOL H H 0.000000 1.0079 0 + 334 DUM 112 MOL O O 0.000000 15.9994 0 + 335 DUM 112 MOL H H 0.000000 1.0079 0 + 336 DUM 112 MOL H H 0.000000 1.0079 0 + 337 DUM 113 MOL O O 0.000000 15.9994 0 + 338 DUM 113 MOL H H 0.000000 1.0079 0 + 339 DUM 113 MOL H H 0.000000 1.0079 0 + 340 DUM 114 MOL O O 0.000000 15.9994 0 + 341 DUM 114 MOL H H 0.000000 1.0079 0 + 342 DUM 114 MOL H H 0.000000 1.0079 0 + 343 DUM 115 MOL O O 0.000000 15.9994 0 + 344 DUM 115 MOL H H 0.000000 1.0079 0 + 345 DUM 115 MOL H H 0.000000 1.0079 0 + 346 DUM 116 MOL O O 0.000000 15.9994 0 + 347 DUM 116 MOL H H 0.000000 1.0079 0 + 348 DUM 116 MOL H H 0.000000 1.0079 0 + 349 DUM 117 MOL O O 0.000000 15.9994 0 + 350 DUM 117 MOL H H 0.000000 1.0079 0 + 351 DUM 117 MOL H H 0.000000 1.0079 0 + 352 DUM 118 MOL O O 0.000000 15.9994 0 + 353 DUM 118 MOL H H 0.000000 1.0079 0 + 354 DUM 118 MOL H H 0.000000 1.0079 0 + 355 DUM 119 MOL O O 0.000000 15.9994 0 + 356 DUM 119 MOL H H 0.000000 1.0079 0 + 357 DUM 119 MOL H H 0.000000 1.0079 0 + 358 DUM 120 MOL O O 0.000000 15.9994 0 + 359 DUM 120 MOL H H 0.000000 1.0079 0 + 360 DUM 120 MOL H H 0.000000 1.0079 0 + 361 DUM 121 MOL O O 0.000000 15.9994 0 + 362 DUM 121 MOL H H 0.000000 1.0079 0 + 363 DUM 121 MOL H H 0.000000 1.0079 0 + 364 DUM 122 MOL O O 0.000000 15.9994 0 + 365 DUM 122 MOL H H 0.000000 1.0079 0 + 366 DUM 122 MOL H H 0.000000 1.0079 0 + 367 DUM 123 MOL O O 0.000000 15.9994 0 + 368 DUM 123 MOL H H 0.000000 1.0079 0 + 369 DUM 123 MOL H H 0.000000 1.0079 0 + 370 DUM 124 MOL O O 0.000000 15.9994 0 + 371 DUM 124 MOL H H 0.000000 1.0079 0 + 372 DUM 124 MOL H H 0.000000 1.0079 0 + 373 DUM 125 MOL O O 0.000000 15.9994 0 + 374 DUM 125 MOL H H 0.000000 1.0079 0 + 375 DUM 125 MOL H H 0.000000 1.0079 0 + 376 DUM 126 MOL O O 0.000000 15.9994 0 + 377 DUM 126 MOL H H 0.000000 1.0079 0 + 378 DUM 126 MOL H H 0.000000 1.0079 0 + 379 DUM 127 MOL O O 0.000000 15.9994 0 + 380 DUM 127 MOL H H 0.000000 1.0079 0 + 381 DUM 127 MOL H H 0.000000 1.0079 0 + 382 DUM 128 MOL O O 0.000000 15.9994 0 + 383 DUM 128 MOL H H 0.000000 1.0079 0 + 384 DUM 128 MOL H H 0.000000 1.0079 0 + 385 DUM 129 MOL O O 0.000000 15.9994 0 + 386 DUM 129 MOL H H 0.000000 1.0079 0 + 387 DUM 129 MOL H H 0.000000 1.0079 0 + 388 DUM 130 MOL O O 0.000000 15.9994 0 + 389 DUM 130 MOL H H 0.000000 1.0079 0 + 390 DUM 130 MOL H H 0.000000 1.0079 0 + 391 DUM 131 MOL O O 0.000000 15.9994 0 + 392 DUM 131 MOL H H 0.000000 1.0079 0 + 393 DUM 131 MOL H H 0.000000 1.0079 0 + 394 DUM 132 MOL O O 0.000000 15.9994 0 + 395 DUM 132 MOL H H 0.000000 1.0079 0 + 396 DUM 132 MOL H H 0.000000 1.0079 0 + 397 DUM 133 MOL O O 0.000000 15.9994 0 + 398 DUM 133 MOL H H 0.000000 1.0079 0 + 399 DUM 133 MOL H H 0.000000 1.0079 0 + 400 DUM 134 MOL O O 0.000000 15.9994 0 + 401 DUM 134 MOL H H 0.000000 1.0079 0 + 402 DUM 134 MOL H H 0.000000 1.0079 0 + 403 DUM 135 MOL O O 0.000000 15.9994 0 + 404 DUM 135 MOL H H 0.000000 1.0079 0 + 405 DUM 135 MOL H H 0.000000 1.0079 0 + 406 DUM 136 MOL O O 0.000000 15.9994 0 + 407 DUM 136 MOL H H 0.000000 1.0079 0 + 408 DUM 136 MOL H H 0.000000 1.0079 0 + 409 DUM 137 MOL O O 0.000000 15.9994 0 + 410 DUM 137 MOL H H 0.000000 1.0079 0 + 411 DUM 137 MOL H H 0.000000 1.0079 0 + 412 DUM 138 MOL O O 0.000000 15.9994 0 + 413 DUM 138 MOL H H 0.000000 1.0079 0 + 414 DUM 138 MOL H H 0.000000 1.0079 0 + 415 DUM 139 MOL O O 0.000000 15.9994 0 + 416 DUM 139 MOL H H 0.000000 1.0079 0 + 417 DUM 139 MOL H H 0.000000 1.0079 0 + 418 DUM 140 MOL O O 0.000000 15.9994 0 + 419 DUM 140 MOL H H 0.000000 1.0079 0 + 420 DUM 140 MOL H H 0.000000 1.0079 0 + 421 DUM 141 MOL O O 0.000000 15.9994 0 + 422 DUM 141 MOL H H 0.000000 1.0079 0 + 423 DUM 141 MOL H H 0.000000 1.0079 0 + 424 DUM 142 MOL O O 0.000000 15.9994 0 + 425 DUM 142 MOL H H 0.000000 1.0079 0 + 426 DUM 142 MOL H H 0.000000 1.0079 0 + 427 DUM 143 MOL O O 0.000000 15.9994 0 + 428 DUM 143 MOL H H 0.000000 1.0079 0 + 429 DUM 143 MOL H H 0.000000 1.0079 0 + 430 DUM 144 MOL O O 0.000000 15.9994 0 + 431 DUM 144 MOL H H 0.000000 1.0079 0 + 432 DUM 144 MOL H H 0.000000 1.0079 0 + 433 DUM 145 MOL O O 0.000000 15.9994 0 + 434 DUM 145 MOL H H 0.000000 1.0079 0 + 435 DUM 145 MOL H H 0.000000 1.0079 0 + 436 DUM 146 MOL O O 0.000000 15.9994 0 + 437 DUM 146 MOL H H 0.000000 1.0079 0 + 438 DUM 146 MOL H H 0.000000 1.0079 0 + 439 DUM 147 MOL O O 0.000000 15.9994 0 + 440 DUM 147 MOL H H 0.000000 1.0079 0 + 441 DUM 147 MOL H H 0.000000 1.0079 0 + 442 DUM 148 MOL O O 0.000000 15.9994 0 + 443 DUM 148 MOL H H 0.000000 1.0079 0 + 444 DUM 148 MOL H H 0.000000 1.0079 0 + 445 DUM 149 MOL O O 0.000000 15.9994 0 + 446 DUM 149 MOL H H 0.000000 1.0079 0 + 447 DUM 149 MOL H H 0.000000 1.0079 0 + 448 DUM 150 MOL O O 0.000000 15.9994 0 + 449 DUM 150 MOL H H 0.000000 1.0079 0 + 450 DUM 150 MOL H H 0.000000 1.0079 0 + 451 DUM 151 MOL O O 0.000000 15.9994 0 + 452 DUM 151 MOL H H 0.000000 1.0079 0 + 453 DUM 151 MOL H H 0.000000 1.0079 0 + 454 DUM 152 MOL O O 0.000000 15.9994 0 + 455 DUM 152 MOL H H 0.000000 1.0079 0 + 456 DUM 152 MOL H H 0.000000 1.0079 0 + 457 DUM 153 MOL O O 0.000000 15.9994 0 + 458 DUM 153 MOL H H 0.000000 1.0079 0 + 459 DUM 153 MOL H H 0.000000 1.0079 0 + 460 DUM 154 MOL O O 0.000000 15.9994 0 + 461 DUM 154 MOL H H 0.000000 1.0079 0 + 462 DUM 154 MOL H H 0.000000 1.0079 0 + 463 DUM 155 MOL O O 0.000000 15.9994 0 + 464 DUM 155 MOL H H 0.000000 1.0079 0 + 465 DUM 155 MOL H H 0.000000 1.0079 0 + 466 DUM 156 MOL O O 0.000000 15.9994 0 + 467 DUM 156 MOL H H 0.000000 1.0079 0 + 468 DUM 156 MOL H H 0.000000 1.0079 0 + 469 DUM 157 MOL O O 0.000000 15.9994 0 + 470 DUM 157 MOL H H 0.000000 1.0079 0 + 471 DUM 157 MOL H H 0.000000 1.0079 0 + 472 DUM 158 MOL O O 0.000000 15.9994 0 + 473 DUM 158 MOL H H 0.000000 1.0079 0 + 474 DUM 158 MOL H H 0.000000 1.0079 0 + 475 DUM 159 MOL O O 0.000000 15.9994 0 + 476 DUM 159 MOL H H 0.000000 1.0079 0 + 477 DUM 159 MOL H H 0.000000 1.0079 0 + 478 DUM 160 MOL O O 0.000000 15.9994 0 + 479 DUM 160 MOL H H 0.000000 1.0079 0 + 480 DUM 160 MOL H H 0.000000 1.0079 0 + 481 DUM 161 MOL O O 0.000000 15.9994 0 + 482 DUM 161 MOL H H 0.000000 1.0079 0 + 483 DUM 161 MOL H H 0.000000 1.0079 0 + 484 DUM 162 MOL O O 0.000000 15.9994 0 + 485 DUM 162 MOL H H 0.000000 1.0079 0 + 486 DUM 162 MOL H H 0.000000 1.0079 0 + 487 DUM 163 MOL O O 0.000000 15.9994 0 + 488 DUM 163 MOL H H 0.000000 1.0079 0 + 489 DUM 163 MOL H H 0.000000 1.0079 0 + 490 DUM 164 MOL O O 0.000000 15.9994 0 + 491 DUM 164 MOL H H 0.000000 1.0079 0 + 492 DUM 164 MOL H H 0.000000 1.0079 0 + 493 DUM 165 MOL O O 0.000000 15.9994 0 + 494 DUM 165 MOL H H 0.000000 1.0079 0 + 495 DUM 165 MOL H H 0.000000 1.0079 0 + 496 DUM 166 MOL O O 0.000000 15.9994 0 + 497 DUM 166 MOL H H 0.000000 1.0079 0 + 498 DUM 166 MOL H H 0.000000 1.0079 0 + 499 DUM 167 MOL O O 0.000000 15.9994 0 + 500 DUM 167 MOL H H 0.000000 1.0079 0 + 501 DUM 167 MOL H H 0.000000 1.0079 0 + 502 DUM 168 MOL O O 0.000000 15.9994 0 + 503 DUM 168 MOL H H 0.000000 1.0079 0 + 504 DUM 168 MOL H H 0.000000 1.0079 0 + 505 DUM 169 MOL O O 0.000000 15.9994 0 + 506 DUM 169 MOL H H 0.000000 1.0079 0 + 507 DUM 169 MOL H H 0.000000 1.0079 0 + 508 DUM 170 MOL O O 0.000000 15.9994 0 + 509 DUM 170 MOL H H 0.000000 1.0079 0 + 510 DUM 170 MOL H H 0.000000 1.0079 0 + 511 DUM 171 MOL O O 0.000000 15.9994 0 + 512 DUM 171 MOL H H 0.000000 1.0079 0 + 513 DUM 171 MOL H H 0.000000 1.0079 0 + 514 DUM 172 MOL O O 0.000000 15.9994 0 + 515 DUM 172 MOL H H 0.000000 1.0079 0 + 516 DUM 172 MOL H H 0.000000 1.0079 0 + 517 DUM 173 MOL O O 0.000000 15.9994 0 + 518 DUM 173 MOL H H 0.000000 1.0079 0 + 519 DUM 173 MOL H H 0.000000 1.0079 0 + 520 DUM 174 MOL O O 0.000000 15.9994 0 + 521 DUM 174 MOL H H 0.000000 1.0079 0 + 522 DUM 174 MOL H H 0.000000 1.0079 0 + 523 DUM 175 MOL O O 0.000000 15.9994 0 + 524 DUM 175 MOL H H 0.000000 1.0079 0 + 525 DUM 175 MOL H H 0.000000 1.0079 0 + 526 DUM 176 MOL O O 0.000000 15.9994 0 + 527 DUM 176 MOL H H 0.000000 1.0079 0 + 528 DUM 176 MOL H H 0.000000 1.0079 0 + 529 DUM 177 MOL O O 0.000000 15.9994 0 + 530 DUM 177 MOL H H 0.000000 1.0079 0 + 531 DUM 177 MOL H H 0.000000 1.0079 0 + 532 DUM 178 MOL O O 0.000000 15.9994 0 + 533 DUM 178 MOL H H 0.000000 1.0079 0 + 534 DUM 178 MOL H H 0.000000 1.0079 0 + 535 DUM 179 MOL O O 0.000000 15.9994 0 + 536 DUM 179 MOL H H 0.000000 1.0079 0 + 537 DUM 179 MOL H H 0.000000 1.0079 0 + 538 DUM 180 MOL O O 0.000000 15.9994 0 + 539 DUM 180 MOL H H 0.000000 1.0079 0 + 540 DUM 180 MOL H H 0.000000 1.0079 0 + 541 DUM 181 MOL O O 0.000000 15.9994 0 + 542 DUM 181 MOL H H 0.000000 1.0079 0 + 543 DUM 181 MOL H H 0.000000 1.0079 0 + 544 DUM 182 MOL O O 0.000000 15.9994 0 + 545 DUM 182 MOL H H 0.000000 1.0079 0 + 546 DUM 182 MOL H H 0.000000 1.0079 0 + 547 DUM 183 MOL O O 0.000000 15.9994 0 + 548 DUM 183 MOL H H 0.000000 1.0079 0 + 549 DUM 183 MOL H H 0.000000 1.0079 0 + 550 DUM 184 MOL O O 0.000000 15.9994 0 + 551 DUM 184 MOL H H 0.000000 1.0079 0 + 552 DUM 184 MOL H H 0.000000 1.0079 0 + 553 DUM 185 MOL O O 0.000000 15.9994 0 + 554 DUM 185 MOL H H 0.000000 1.0079 0 + 555 DUM 185 MOL H H 0.000000 1.0079 0 + 556 DUM 186 MOL O O 0.000000 15.9994 0 + 557 DUM 186 MOL H H 0.000000 1.0079 0 + 558 DUM 186 MOL H H 0.000000 1.0079 0 + 559 DUM 187 MOL O O 0.000000 15.9994 0 + 560 DUM 187 MOL H H 0.000000 1.0079 0 + 561 DUM 187 MOL H H 0.000000 1.0079 0 + 562 DUM 188 MOL O O 0.000000 15.9994 0 + 563 DUM 188 MOL H H 0.000000 1.0079 0 + 564 DUM 188 MOL H H 0.000000 1.0079 0 + 565 DUM 189 MOL O O 0.000000 15.9994 0 + 566 DUM 189 MOL H H 0.000000 1.0079 0 + 567 DUM 189 MOL H H 0.000000 1.0079 0 + 568 DUM 190 MOL O O 0.000000 15.9994 0 + 569 DUM 190 MOL H H 0.000000 1.0079 0 + 570 DUM 190 MOL H H 0.000000 1.0079 0 + 571 DUM 191 MOL O O 0.000000 15.9994 0 + 572 DUM 191 MOL H H 0.000000 1.0079 0 + 573 DUM 191 MOL H H 0.000000 1.0079 0 + 574 DUM 192 MOL O O 0.000000 15.9994 0 + 575 DUM 192 MOL H H 0.000000 1.0079 0 + 576 DUM 192 MOL H H 0.000000 1.0079 0 + 577 DUM 193 MOL O O 0.000000 15.9994 0 + 578 DUM 193 MOL H H 0.000000 1.0079 0 + 579 DUM 193 MOL H H 0.000000 1.0079 0 + 580 DUM 194 MOL O O 0.000000 15.9994 0 + 581 DUM 194 MOL H H 0.000000 1.0079 0 + 582 DUM 194 MOL H H 0.000000 1.0079 0 + 583 DUM 195 MOL O O 0.000000 15.9994 0 + 584 DUM 195 MOL H H 0.000000 1.0079 0 + 585 DUM 195 MOL H H 0.000000 1.0079 0 + 586 DUM 196 MOL O O 0.000000 15.9994 0 + 587 DUM 196 MOL H H 0.000000 1.0079 0 + 588 DUM 196 MOL H H 0.000000 1.0079 0 + 589 DUM 197 MOL O O 0.000000 15.9994 0 + 590 DUM 197 MOL H H 0.000000 1.0079 0 + 591 DUM 197 MOL H H 0.000000 1.0079 0 + 592 DUM 198 MOL O O 0.000000 15.9994 0 + 593 DUM 198 MOL H H 0.000000 1.0079 0 + 594 DUM 198 MOL H H 0.000000 1.0079 0 + 595 DUM 199 MOL O O 0.000000 15.9994 0 + 596 DUM 199 MOL H H 0.000000 1.0079 0 + 597 DUM 199 MOL H H 0.000000 1.0079 0 + 598 DUM 200 MOL O O 0.000000 15.9994 0 + 599 DUM 200 MOL H H 0.000000 1.0079 0 + 600 DUM 200 MOL H H 0.000000 1.0079 0 + 601 DUM 201 MOL O O 0.000000 15.9994 0 + 602 DUM 201 MOL H H 0.000000 1.0079 0 + 603 DUM 201 MOL H H 0.000000 1.0079 0 + 604 DUM 202 MOL O O 0.000000 15.9994 0 + 605 DUM 202 MOL H H 0.000000 1.0079 0 + 606 DUM 202 MOL H H 0.000000 1.0079 0 + 607 DUM 203 MOL O O 0.000000 15.9994 0 + 608 DUM 203 MOL H H 0.000000 1.0079 0 + 609 DUM 203 MOL H H 0.000000 1.0079 0 + 610 DUM 204 MOL O O 0.000000 15.9994 0 + 611 DUM 204 MOL H H 0.000000 1.0079 0 + 612 DUM 204 MOL H H 0.000000 1.0079 0 + 613 DUM 205 MOL O O 0.000000 15.9994 0 + 614 DUM 205 MOL H H 0.000000 1.0079 0 + 615 DUM 205 MOL H H 0.000000 1.0079 0 + 616 DUM 206 MOL O O 0.000000 15.9994 0 + 617 DUM 206 MOL H H 0.000000 1.0079 0 + 618 DUM 206 MOL H H 0.000000 1.0079 0 + 619 DUM 207 MOL O O 0.000000 15.9994 0 + 620 DUM 207 MOL H H 0.000000 1.0079 0 + 621 DUM 207 MOL H H 0.000000 1.0079 0 + 622 DUM 208 MOL O O 0.000000 15.9994 0 + 623 DUM 208 MOL H H 0.000000 1.0079 0 + 624 DUM 208 MOL H H 0.000000 1.0079 0 + 625 DUM 209 MOL O O 0.000000 15.9994 0 + 626 DUM 209 MOL H H 0.000000 1.0079 0 + 627 DUM 209 MOL H H 0.000000 1.0079 0 + 628 DUM 210 MOL O O 0.000000 15.9994 0 + 629 DUM 210 MOL H H 0.000000 1.0079 0 + 630 DUM 210 MOL H H 0.000000 1.0079 0 + 631 DUM 211 MOL O O 0.000000 15.9994 0 + 632 DUM 211 MOL H H 0.000000 1.0079 0 + 633 DUM 211 MOL H H 0.000000 1.0079 0 + 634 DUM 212 MOL O O 0.000000 15.9994 0 + 635 DUM 212 MOL H H 0.000000 1.0079 0 + 636 DUM 212 MOL H H 0.000000 1.0079 0 + 637 DUM 213 MOL O O 0.000000 15.9994 0 + 638 DUM 213 MOL H H 0.000000 1.0079 0 + 639 DUM 213 MOL H H 0.000000 1.0079 0 + 640 DUM 214 MOL O O 0.000000 15.9994 0 + 641 DUM 214 MOL H H 0.000000 1.0079 0 + 642 DUM 214 MOL H H 0.000000 1.0079 0 + 643 DUM 215 MOL O O 0.000000 15.9994 0 + 644 DUM 215 MOL H H 0.000000 1.0079 0 + 645 DUM 215 MOL H H 0.000000 1.0079 0 + 646 DUM 216 MOL O O 0.000000 15.9994 0 + 647 DUM 216 MOL H H 0.000000 1.0079 0 + 648 DUM 216 MOL H H 0.000000 1.0079 0 + 649 DUM 217 MOL O O 0.000000 15.9994 0 + 650 DUM 217 MOL H H 0.000000 1.0079 0 + 651 DUM 217 MOL H H 0.000000 1.0079 0 + 652 DUM 218 MOL O O 0.000000 15.9994 0 + 653 DUM 218 MOL H H 0.000000 1.0079 0 + 654 DUM 218 MOL H H 0.000000 1.0079 0 + 655 DUM 219 MOL O O 0.000000 15.9994 0 + 656 DUM 219 MOL H H 0.000000 1.0079 0 + 657 DUM 219 MOL H H 0.000000 1.0079 0 + 658 DUM 220 MOL O O 0.000000 15.9994 0 + 659 DUM 220 MOL H H 0.000000 1.0079 0 + 660 DUM 220 MOL H H 0.000000 1.0079 0 + 661 DUM 221 MOL O O 0.000000 15.9994 0 + 662 DUM 221 MOL H H 0.000000 1.0079 0 + 663 DUM 221 MOL H H 0.000000 1.0079 0 + 664 DUM 222 MOL O O 0.000000 15.9994 0 + 665 DUM 222 MOL H H 0.000000 1.0079 0 + 666 DUM 222 MOL H H 0.000000 1.0079 0 + 667 DUM 223 MOL O O 0.000000 15.9994 0 + 668 DUM 223 MOL H H 0.000000 1.0079 0 + 669 DUM 223 MOL H H 0.000000 1.0079 0 + 670 DUM 224 MOL O O 0.000000 15.9994 0 + 671 DUM 224 MOL H H 0.000000 1.0079 0 + 672 DUM 224 MOL H H 0.000000 1.0079 0 + 673 DUM 225 MOL O O 0.000000 15.9994 0 + 674 DUM 225 MOL H H 0.000000 1.0079 0 + 675 DUM 225 MOL H H 0.000000 1.0079 0 + 676 DUM 226 MOL O O 0.000000 15.9994 0 + 677 DUM 226 MOL H H 0.000000 1.0079 0 + 678 DUM 226 MOL H H 0.000000 1.0079 0 + 679 DUM 227 MOL O O 0.000000 15.9994 0 + 680 DUM 227 MOL H H 0.000000 1.0079 0 + 681 DUM 227 MOL H H 0.000000 1.0079 0 + 682 DUM 228 MOL O O 0.000000 15.9994 0 + 683 DUM 228 MOL H H 0.000000 1.0079 0 + 684 DUM 228 MOL H H 0.000000 1.0079 0 + 685 DUM 229 MOL O O 0.000000 15.9994 0 + 686 DUM 229 MOL H H 0.000000 1.0079 0 + 687 DUM 229 MOL H H 0.000000 1.0079 0 + 688 DUM 230 MOL O O 0.000000 15.9994 0 + 689 DUM 230 MOL H H 0.000000 1.0079 0 + 690 DUM 230 MOL H H 0.000000 1.0079 0 + 691 DUM 231 MOL O O 0.000000 15.9994 0 + 692 DUM 231 MOL H H 0.000000 1.0079 0 + 693 DUM 231 MOL H H 0.000000 1.0079 0 + 694 DUM 232 MOL O O 0.000000 15.9994 0 + 695 DUM 232 MOL H H 0.000000 1.0079 0 + 696 DUM 232 MOL H H 0.000000 1.0079 0 + 697 DUM 233 MOL O O 0.000000 15.9994 0 + 698 DUM 233 MOL H H 0.000000 1.0079 0 + 699 DUM 233 MOL H H 0.000000 1.0079 0 + 700 DUM 234 MOL O O 0.000000 15.9994 0 + 701 DUM 234 MOL H H 0.000000 1.0079 0 + 702 DUM 234 MOL H H 0.000000 1.0079 0 + 703 DUM 235 MOL O O 0.000000 15.9994 0 + 704 DUM 235 MOL H H 0.000000 1.0079 0 + 705 DUM 235 MOL H H 0.000000 1.0079 0 + 706 DUM 236 MOL O O 0.000000 15.9994 0 + 707 DUM 236 MOL H H 0.000000 1.0079 0 + 708 DUM 236 MOL H H 0.000000 1.0079 0 + 709 DUM 237 MOL O O 0.000000 15.9994 0 + 710 DUM 237 MOL H H 0.000000 1.0079 0 + 711 DUM 237 MOL H H 0.000000 1.0079 0 + 712 DUM 238 MOL O O 0.000000 15.9994 0 + 713 DUM 238 MOL H H 0.000000 1.0079 0 + 714 DUM 238 MOL H H 0.000000 1.0079 0 + 715 DUM 239 MOL O O 0.000000 15.9994 0 + 716 DUM 239 MOL H H 0.000000 1.0079 0 + 717 DUM 239 MOL H H 0.000000 1.0079 0 + 718 DUM 240 MOL O O 0.000000 15.9994 0 + 719 DUM 240 MOL H H 0.000000 1.0079 0 + 720 DUM 240 MOL H H 0.000000 1.0079 0 + 721 DUM 241 MOL O O 0.000000 15.9994 0 + 722 DUM 241 MOL H H 0.000000 1.0079 0 + 723 DUM 241 MOL H H 0.000000 1.0079 0 + 724 DUM 242 MOL O O 0.000000 15.9994 0 + 725 DUM 242 MOL H H 0.000000 1.0079 0 + 726 DUM 242 MOL H H 0.000000 1.0079 0 + 727 DUM 243 MOL O O 0.000000 15.9994 0 + 728 DUM 243 MOL H H 0.000000 1.0079 0 + 729 DUM 243 MOL H H 0.000000 1.0079 0 + 730 DUM 244 MOL O O 0.000000 15.9994 0 + 731 DUM 244 MOL H H 0.000000 1.0079 0 + 732 DUM 244 MOL H H 0.000000 1.0079 0 + 733 DUM 245 MOL O O 0.000000 15.9994 0 + 734 DUM 245 MOL H H 0.000000 1.0079 0 + 735 DUM 245 MOL H H 0.000000 1.0079 0 + 736 DUM 246 MOL O O 0.000000 15.9994 0 + 737 DUM 246 MOL H H 0.000000 1.0079 0 + 738 DUM 246 MOL H H 0.000000 1.0079 0 + 739 DUM 247 MOL O O 0.000000 15.9994 0 + 740 DUM 247 MOL H H 0.000000 1.0079 0 + 741 DUM 247 MOL H H 0.000000 1.0079 0 + 742 DUM 248 MOL O O 0.000000 15.9994 0 + 743 DUM 248 MOL H H 0.000000 1.0079 0 + 744 DUM 248 MOL H H 0.000000 1.0079 0 + 745 DUM 249 MOL O O 0.000000 15.9994 0 + 746 DUM 249 MOL H H 0.000000 1.0079 0 + 747 DUM 249 MOL H H 0.000000 1.0079 0 + 748 DUM 250 MOL O O 0.000000 15.9994 0 + 749 DUM 250 MOL H H 0.000000 1.0079 0 + 750 DUM 250 MOL H H 0.000000 1.0079 0 + 751 DUM 251 MOL O O 0.000000 15.9994 0 + 752 DUM 251 MOL H H 0.000000 1.0079 0 + 753 DUM 251 MOL H H 0.000000 1.0079 0 + 754 DUM 252 MOL O O 0.000000 15.9994 0 + 755 DUM 252 MOL H H 0.000000 1.0079 0 + 756 DUM 252 MOL H H 0.000000 1.0079 0 + 757 DUM 253 MOL O O 0.000000 15.9994 0 + 758 DUM 253 MOL H H 0.000000 1.0079 0 + 759 DUM 253 MOL H H 0.000000 1.0079 0 + 760 DUM 254 MOL O O 0.000000 15.9994 0 + 761 DUM 254 MOL H H 0.000000 1.0079 0 + 762 DUM 254 MOL H H 0.000000 1.0079 0 + 763 DUM 255 MOL O O 0.000000 15.9994 0 + 764 DUM 255 MOL H H 0.000000 1.0079 0 + 765 DUM 255 MOL H H 0.000000 1.0079 0 + 766 DUM 256 MOL O O 0.000000 15.9994 0 + 767 DUM 256 MOL H H 0.000000 1.0079 0 + 768 DUM 256 MOL H H 0.000000 1.0079 0 + 769 DUM 257 MOL O O 0.000000 15.9994 0 + 770 DUM 257 MOL H H 0.000000 1.0079 0 + 771 DUM 257 MOL H H 0.000000 1.0079 0 + 772 DUM 258 MOL O O 0.000000 15.9994 0 + 773 DUM 258 MOL H H 0.000000 1.0079 0 + 774 DUM 258 MOL H H 0.000000 1.0079 0 + 775 DUM 259 MOL O O 0.000000 15.9994 0 + 776 DUM 259 MOL H H 0.000000 1.0079 0 + 777 DUM 259 MOL H H 0.000000 1.0079 0 + 778 DUM 260 MOL O O 0.000000 15.9994 0 + 779 DUM 260 MOL H H 0.000000 1.0079 0 + 780 DUM 260 MOL H H 0.000000 1.0079 0 + 781 DUM 261 MOL O O 0.000000 15.9994 0 + 782 DUM 261 MOL H H 0.000000 1.0079 0 + 783 DUM 261 MOL H H 0.000000 1.0079 0 + 784 DUM 262 MOL O O 0.000000 15.9994 0 + 785 DUM 262 MOL H H 0.000000 1.0079 0 + 786 DUM 262 MOL H H 0.000000 1.0079 0 + 787 DUM 263 MOL O O 0.000000 15.9994 0 + 788 DUM 263 MOL H H 0.000000 1.0079 0 + 789 DUM 263 MOL H H 0.000000 1.0079 0 + 790 DUM 264 MOL O O 0.000000 15.9994 0 + 791 DUM 264 MOL H H 0.000000 1.0079 0 + 792 DUM 264 MOL H H 0.000000 1.0079 0 + 793 DUM 265 MOL O O 0.000000 15.9994 0 + 794 DUM 265 MOL H H 0.000000 1.0079 0 + 795 DUM 265 MOL H H 0.000000 1.0079 0 + 796 DUM 266 MOL O O 0.000000 15.9994 0 + 797 DUM 266 MOL H H 0.000000 1.0079 0 + 798 DUM 266 MOL H H 0.000000 1.0079 0 + 799 DUM 267 MOL O O 0.000000 15.9994 0 + 800 DUM 267 MOL H H 0.000000 1.0079 0 + 801 DUM 267 MOL H H 0.000000 1.0079 0 + 802 DUM 268 MOL O O 0.000000 15.9994 0 + 803 DUM 268 MOL H H 0.000000 1.0079 0 + 804 DUM 268 MOL H H 0.000000 1.0079 0 + 805 DUM 269 MOL O O 0.000000 15.9994 0 + 806 DUM 269 MOL H H 0.000000 1.0079 0 + 807 DUM 269 MOL H H 0.000000 1.0079 0 + 808 DUM 270 MOL O O 0.000000 15.9994 0 + 809 DUM 270 MOL H H 0.000000 1.0079 0 + 810 DUM 270 MOL H H 0.000000 1.0079 0 + 811 DUM 271 MOL O O 0.000000 15.9994 0 + 812 DUM 271 MOL H H 0.000000 1.0079 0 + 813 DUM 271 MOL H H 0.000000 1.0079 0 + 814 DUM 272 MOL O O 0.000000 15.9994 0 + 815 DUM 272 MOL H H 0.000000 1.0079 0 + 816 DUM 272 MOL H H 0.000000 1.0079 0 + 817 DUM 273 MOL O O 0.000000 15.9994 0 + 818 DUM 273 MOL H H 0.000000 1.0079 0 + 819 DUM 273 MOL H H 0.000000 1.0079 0 + 820 DUM 274 MOL O O 0.000000 15.9994 0 + 821 DUM 274 MOL H H 0.000000 1.0079 0 + 822 DUM 274 MOL H H 0.000000 1.0079 0 + 823 DUM 275 MOL O O 0.000000 15.9994 0 + 824 DUM 275 MOL H H 0.000000 1.0079 0 + 825 DUM 275 MOL H H 0.000000 1.0079 0 + 826 DUM 276 MOL O O 0.000000 15.9994 0 + 827 DUM 276 MOL H H 0.000000 1.0079 0 + 828 DUM 276 MOL H H 0.000000 1.0079 0 + 829 DUM 277 MOL O O 0.000000 15.9994 0 + 830 DUM 277 MOL H H 0.000000 1.0079 0 + 831 DUM 277 MOL H H 0.000000 1.0079 0 + 832 DUM 278 MOL O O 0.000000 15.9994 0 + 833 DUM 278 MOL H H 0.000000 1.0079 0 + 834 DUM 278 MOL H H 0.000000 1.0079 0 + 835 DUM 279 MOL O O 0.000000 15.9994 0 + 836 DUM 279 MOL H H 0.000000 1.0079 0 + 837 DUM 279 MOL H H 0.000000 1.0079 0 + 838 DUM 280 MOL O O 0.000000 15.9994 0 + 839 DUM 280 MOL H H 0.000000 1.0079 0 + 840 DUM 280 MOL H H 0.000000 1.0079 0 + 841 DUM 281 MOL O O 0.000000 15.9994 0 + 842 DUM 281 MOL H H 0.000000 1.0079 0 + 843 DUM 281 MOL H H 0.000000 1.0079 0 + 844 DUM 282 MOL O O 0.000000 15.9994 0 + 845 DUM 282 MOL H H 0.000000 1.0079 0 + 846 DUM 282 MOL H H 0.000000 1.0079 0 + 847 DUM 283 MOL O O 0.000000 15.9994 0 + 848 DUM 283 MOL H H 0.000000 1.0079 0 + 849 DUM 283 MOL H H 0.000000 1.0079 0 + 850 DUM 284 MOL O O 0.000000 15.9994 0 + 851 DUM 284 MOL H H 0.000000 1.0079 0 + 852 DUM 284 MOL H H 0.000000 1.0079 0 + 853 DUM 285 MOL O O 0.000000 15.9994 0 + 854 DUM 285 MOL H H 0.000000 1.0079 0 + 855 DUM 285 MOL H H 0.000000 1.0079 0 + 856 DUM 286 MOL O O 0.000000 15.9994 0 + 857 DUM 286 MOL H H 0.000000 1.0079 0 + 858 DUM 286 MOL H H 0.000000 1.0079 0 + 859 DUM 287 MOL O O 0.000000 15.9994 0 + 860 DUM 287 MOL H H 0.000000 1.0079 0 + 861 DUM 287 MOL H H 0.000000 1.0079 0 + 862 DUM 288 MOL O O 0.000000 15.9994 0 + 863 DUM 288 MOL H H 0.000000 1.0079 0 + 864 DUM 288 MOL H H 0.000000 1.0079 0 + 865 DUM 289 MOL O O 0.000000 15.9994 0 + 866 DUM 289 MOL H H 0.000000 1.0079 0 + 867 DUM 289 MOL H H 0.000000 1.0079 0 + 868 DUM 290 MOL O O 0.000000 15.9994 0 + 869 DUM 290 MOL H H 0.000000 1.0079 0 + 870 DUM 290 MOL H H 0.000000 1.0079 0 + 871 DUM 291 MOL O O 0.000000 15.9994 0 + 872 DUM 291 MOL H H 0.000000 1.0079 0 + 873 DUM 291 MOL H H 0.000000 1.0079 0 + 874 DUM 292 MOL O O 0.000000 15.9994 0 + 875 DUM 292 MOL H H 0.000000 1.0079 0 + 876 DUM 292 MOL H H 0.000000 1.0079 0 + 877 DUM 293 MOL O O 0.000000 15.9994 0 + 878 DUM 293 MOL H H 0.000000 1.0079 0 + 879 DUM 293 MOL H H 0.000000 1.0079 0 + 880 DUM 294 MOL O O 0.000000 15.9994 0 + 881 DUM 294 MOL H H 0.000000 1.0079 0 + 882 DUM 294 MOL H H 0.000000 1.0079 0 + 883 DUM 295 MOL O O 0.000000 15.9994 0 + 884 DUM 295 MOL H H 0.000000 1.0079 0 + 885 DUM 295 MOL H H 0.000000 1.0079 0 + 886 DUM 296 MOL O O 0.000000 15.9994 0 + 887 DUM 296 MOL H H 0.000000 1.0079 0 + 888 DUM 296 MOL H H 0.000000 1.0079 0 + 889 DUM 297 MOL O O 0.000000 15.9994 0 + 890 DUM 297 MOL H H 0.000000 1.0079 0 + 891 DUM 297 MOL H H 0.000000 1.0079 0 + 892 DUM 298 MOL O O 0.000000 15.9994 0 + 893 DUM 298 MOL H H 0.000000 1.0079 0 + 894 DUM 298 MOL H H 0.000000 1.0079 0 + 895 DUM 299 MOL O O 0.000000 15.9994 0 + 896 DUM 299 MOL H H 0.000000 1.0079 0 + 897 DUM 299 MOL H H 0.000000 1.0079 0 + 898 DUM 300 MOL O O 0.000000 15.9994 0 + 899 DUM 300 MOL H H 0.000000 1.0079 0 + 900 DUM 300 MOL H H 0.000000 1.0079 0 + 901 DUM 301 MOL O O 0.000000 15.9994 0 + 902 DUM 301 MOL H H 0.000000 1.0079 0 + 903 DUM 301 MOL H H 0.000000 1.0079 0 + 904 DUM 302 MOL O O 0.000000 15.9994 0 + 905 DUM 302 MOL H H 0.000000 1.0079 0 + 906 DUM 302 MOL H H 0.000000 1.0079 0 + 907 DUM 303 MOL O O 0.000000 15.9994 0 + 908 DUM 303 MOL H H 0.000000 1.0079 0 + 909 DUM 303 MOL H H 0.000000 1.0079 0 + 910 DUM 304 MOL O O 0.000000 15.9994 0 + 911 DUM 304 MOL H H 0.000000 1.0079 0 + 912 DUM 304 MOL H H 0.000000 1.0079 0 + 913 DUM 305 MOL O O 0.000000 15.9994 0 + 914 DUM 305 MOL H H 0.000000 1.0079 0 + 915 DUM 305 MOL H H 0.000000 1.0079 0 + 916 DUM 306 MOL O O 0.000000 15.9994 0 + 917 DUM 306 MOL H H 0.000000 1.0079 0 + 918 DUM 306 MOL H H 0.000000 1.0079 0 + 919 DUM 307 MOL O O 0.000000 15.9994 0 + 920 DUM 307 MOL H H 0.000000 1.0079 0 + 921 DUM 307 MOL H H 0.000000 1.0079 0 + 922 DUM 308 MOL O O 0.000000 15.9994 0 + 923 DUM 308 MOL H H 0.000000 1.0079 0 + 924 DUM 308 MOL H H 0.000000 1.0079 0 + 925 DUM 309 MOL O O 0.000000 15.9994 0 + 926 DUM 309 MOL H H 0.000000 1.0079 0 + 927 DUM 309 MOL H H 0.000000 1.0079 0 + 928 DUM 310 MOL O O 0.000000 15.9994 0 + 929 DUM 310 MOL H H 0.000000 1.0079 0 + 930 DUM 310 MOL H H 0.000000 1.0079 0 + 931 DUM 311 MOL O O 0.000000 15.9994 0 + 932 DUM 311 MOL H H 0.000000 1.0079 0 + 933 DUM 311 MOL H H 0.000000 1.0079 0 + 934 DUM 312 MOL O O 0.000000 15.9994 0 + 935 DUM 312 MOL H H 0.000000 1.0079 0 + 936 DUM 312 MOL H H 0.000000 1.0079 0 + 937 DUM 313 MOL O O 0.000000 15.9994 0 + 938 DUM 313 MOL H H 0.000000 1.0079 0 + 939 DUM 313 MOL H H 0.000000 1.0079 0 + 940 DUM 314 MOL O O 0.000000 15.9994 0 + 941 DUM 314 MOL H H 0.000000 1.0079 0 + 942 DUM 314 MOL H H 0.000000 1.0079 0 + 943 DUM 315 MOL O O 0.000000 15.9994 0 + 944 DUM 315 MOL H H 0.000000 1.0079 0 + 945 DUM 315 MOL H H 0.000000 1.0079 0 + 946 DUM 316 MOL O O 0.000000 15.9994 0 + 947 DUM 316 MOL H H 0.000000 1.0079 0 + 948 DUM 316 MOL H H 0.000000 1.0079 0 + 949 DUM 317 MOL O O 0.000000 15.9994 0 + 950 DUM 317 MOL H H 0.000000 1.0079 0 + 951 DUM 317 MOL H H 0.000000 1.0079 0 + 952 DUM 318 MOL O O 0.000000 15.9994 0 + 953 DUM 318 MOL H H 0.000000 1.0079 0 + 954 DUM 318 MOL H H 0.000000 1.0079 0 + 955 DUM 319 MOL O O 0.000000 15.9994 0 + 956 DUM 319 MOL H H 0.000000 1.0079 0 + 957 DUM 319 MOL H H 0.000000 1.0079 0 + 958 DUM 320 MOL O O 0.000000 15.9994 0 + 959 DUM 320 MOL H H 0.000000 1.0079 0 + 960 DUM 320 MOL H H 0.000000 1.0079 0 + 961 DUM 321 MOL O O 0.000000 15.9994 0 + 962 DUM 321 MOL H H 0.000000 1.0079 0 + 963 DUM 321 MOL H H 0.000000 1.0079 0 + 964 DUM 322 MOL O O 0.000000 15.9994 0 + 965 DUM 322 MOL H H 0.000000 1.0079 0 + 966 DUM 322 MOL H H 0.000000 1.0079 0 + 967 DUM 323 MOL O O 0.000000 15.9994 0 + 968 DUM 323 MOL H H 0.000000 1.0079 0 + 969 DUM 323 MOL H H 0.000000 1.0079 0 + 970 DUM 324 MOL O O 0.000000 15.9994 0 + 971 DUM 324 MOL H H 0.000000 1.0079 0 + 972 DUM 324 MOL H H 0.000000 1.0079 0 + 973 DUM 325 MOL O O 0.000000 15.9994 0 + 974 DUM 325 MOL H H 0.000000 1.0079 0 + 975 DUM 325 MOL H H 0.000000 1.0079 0 + 976 DUM 326 MOL O O 0.000000 15.9994 0 + 977 DUM 326 MOL H H 0.000000 1.0079 0 + 978 DUM 326 MOL H H 0.000000 1.0079 0 + 979 DUM 327 MOL O O 0.000000 15.9994 0 + 980 DUM 327 MOL H H 0.000000 1.0079 0 + 981 DUM 327 MOL H H 0.000000 1.0079 0 + 982 DUM 328 MOL O O 0.000000 15.9994 0 + 983 DUM 328 MOL H H 0.000000 1.0079 0 + 984 DUM 328 MOL H H 0.000000 1.0079 0 + 985 DUM 329 MOL O O 0.000000 15.9994 0 + 986 DUM 329 MOL H H 0.000000 1.0079 0 + 987 DUM 329 MOL H H 0.000000 1.0079 0 + 988 DUM 330 MOL O O 0.000000 15.9994 0 + 989 DUM 330 MOL H H 0.000000 1.0079 0 + 990 DUM 330 MOL H H 0.000000 1.0079 0 + 991 DUM 331 MOL O O 0.000000 15.9994 0 + 992 DUM 331 MOL H H 0.000000 1.0079 0 + 993 DUM 331 MOL H H 0.000000 1.0079 0 + 994 DUM 332 MOL O O 0.000000 15.9994 0 + 995 DUM 332 MOL H H 0.000000 1.0079 0 + 996 DUM 332 MOL H H 0.000000 1.0079 0 + 997 DUM 333 MOL O O 0.000000 15.9994 0 + 998 DUM 333 MOL H H 0.000000 1.0079 0 + 999 DUM 333 MOL H H 0.000000 1.0079 0 + 1000 DUM 334 MOL O O 0.000000 15.9994 0 + 1001 DUM 334 MOL H H 0.000000 1.0079 0 + 1002 DUM 334 MOL H H 0.000000 1.0079 0 + 1003 DUM 335 MOL O O 0.000000 15.9994 0 + 1004 DUM 335 MOL H H 0.000000 1.0079 0 + 1005 DUM 335 MOL H H 0.000000 1.0079 0 + 1006 DUM 336 MOL O O 0.000000 15.9994 0 + 1007 DUM 336 MOL H H 0.000000 1.0079 0 + 1008 DUM 336 MOL H H 0.000000 1.0079 0 + 1009 DUM 337 MOL O O 0.000000 15.9994 0 + 1010 DUM 337 MOL H H 0.000000 1.0079 0 + 1011 DUM 337 MOL H H 0.000000 1.0079 0 + 1012 DUM 338 MOL O O 0.000000 15.9994 0 + 1013 DUM 338 MOL H H 0.000000 1.0079 0 + 1014 DUM 338 MOL H H 0.000000 1.0079 0 + 1015 DUM 339 MOL O O 0.000000 15.9994 0 + 1016 DUM 339 MOL H H 0.000000 1.0079 0 + 1017 DUM 339 MOL H H 0.000000 1.0079 0 + 1018 DUM 340 MOL O O 0.000000 15.9994 0 + 1019 DUM 340 MOL H H 0.000000 1.0079 0 + 1020 DUM 340 MOL H H 0.000000 1.0079 0 + 1021 DUM 341 MOL O O 0.000000 15.9994 0 + 1022 DUM 341 MOL H H 0.000000 1.0079 0 + 1023 DUM 341 MOL H H 0.000000 1.0079 0 + 1024 DUM 342 MOL O O 0.000000 15.9994 0 + 1025 DUM 342 MOL H H 0.000000 1.0079 0 + 1026 DUM 342 MOL H H 0.000000 1.0079 0 + 1027 DUM 343 MOL O O 0.000000 15.9994 0 + 1028 DUM 343 MOL H H 0.000000 1.0079 0 + 1029 DUM 343 MOL H H 0.000000 1.0079 0 + 1030 DUM 344 MOL O O 0.000000 15.9994 0 + 1031 DUM 344 MOL H H 0.000000 1.0079 0 + 1032 DUM 344 MOL H H 0.000000 1.0079 0 + 1033 DUM 345 MOL O O 0.000000 15.9994 0 + 1034 DUM 345 MOL H H 0.000000 1.0079 0 + 1035 DUM 345 MOL H H 0.000000 1.0079 0 + 1036 DUM 346 MOL O O 0.000000 15.9994 0 + 1037 DUM 346 MOL H H 0.000000 1.0079 0 + 1038 DUM 346 MOL H H 0.000000 1.0079 0 + 1039 DUM 347 MOL O O 0.000000 15.9994 0 + 1040 DUM 347 MOL H H 0.000000 1.0079 0 + 1041 DUM 347 MOL H H 0.000000 1.0079 0 + 1042 DUM 348 MOL O O 0.000000 15.9994 0 + 1043 DUM 348 MOL H H 0.000000 1.0079 0 + 1044 DUM 348 MOL H H 0.000000 1.0079 0 + 1045 DUM 349 MOL O O 0.000000 15.9994 0 + 1046 DUM 349 MOL H H 0.000000 1.0079 0 + 1047 DUM 349 MOL H H 0.000000 1.0079 0 + 1048 DUM 350 MOL O O 0.000000 15.9994 0 + 1049 DUM 350 MOL H H 0.000000 1.0079 0 + 1050 DUM 350 MOL H H 0.000000 1.0079 0 + 1051 DUM 351 MOL O O 0.000000 15.9994 0 + 1052 DUM 351 MOL H H 0.000000 1.0079 0 + 1053 DUM 351 MOL H H 0.000000 1.0079 0 + 1054 DUM 352 MOL O O 0.000000 15.9994 0 + 1055 DUM 352 MOL H H 0.000000 1.0079 0 + 1056 DUM 352 MOL H H 0.000000 1.0079 0 + 1057 DUM 353 MOL O O 0.000000 15.9994 0 + 1058 DUM 353 MOL H H 0.000000 1.0079 0 + 1059 DUM 353 MOL H H 0.000000 1.0079 0 + 1060 DUM 354 MOL O O 0.000000 15.9994 0 + 1061 DUM 354 MOL H H 0.000000 1.0079 0 + 1062 DUM 354 MOL H H 0.000000 1.0079 0 + 1063 DUM 355 MOL O O 0.000000 15.9994 0 + 1064 DUM 355 MOL H H 0.000000 1.0079 0 + 1065 DUM 355 MOL H H 0.000000 1.0079 0 + 1066 DUM 356 MOL O O 0.000000 15.9994 0 + 1067 DUM 356 MOL H H 0.000000 1.0079 0 + 1068 DUM 356 MOL H H 0.000000 1.0079 0 + 1069 DUM 357 MOL O O 0.000000 15.9994 0 + 1070 DUM 357 MOL H H 0.000000 1.0079 0 + 1071 DUM 357 MOL H H 0.000000 1.0079 0 + 1072 DUM 358 MOL O O 0.000000 15.9994 0 + 1073 DUM 358 MOL H H 0.000000 1.0079 0 + 1074 DUM 358 MOL H H 0.000000 1.0079 0 + 1075 DUM 359 MOL O O 0.000000 15.9994 0 + 1076 DUM 359 MOL H H 0.000000 1.0079 0 + 1077 DUM 359 MOL H H 0.000000 1.0079 0 + 1078 DUM 360 MOL O O 0.000000 15.9994 0 + 1079 DUM 360 MOL H H 0.000000 1.0079 0 + 1080 DUM 360 MOL H H 0.000000 1.0079 0 + 1081 DUM 361 MOL O O 0.000000 15.9994 0 + 1082 DUM 361 MOL H H 0.000000 1.0079 0 + 1083 DUM 361 MOL H H 0.000000 1.0079 0 + 1084 DUM 362 MOL O O 0.000000 15.9994 0 + 1085 DUM 362 MOL H H 0.000000 1.0079 0 + 1086 DUM 362 MOL H H 0.000000 1.0079 0 + 1087 DUM 363 MOL O O 0.000000 15.9994 0 + 1088 DUM 363 MOL H H 0.000000 1.0079 0 + 1089 DUM 363 MOL H H 0.000000 1.0079 0 + 1090 DUM 364 MOL O O 0.000000 15.9994 0 + 1091 DUM 364 MOL H H 0.000000 1.0079 0 + 1092 DUM 364 MOL H H 0.000000 1.0079 0 + 1093 DUM 365 MOL O O 0.000000 15.9994 0 + 1094 DUM 365 MOL H H 0.000000 1.0079 0 + 1095 DUM 365 MOL H H 0.000000 1.0079 0 + 1096 DUM 366 MOL O O 0.000000 15.9994 0 + 1097 DUM 366 MOL H H 0.000000 1.0079 0 + 1098 DUM 366 MOL H H 0.000000 1.0079 0 + 1099 DUM 367 MOL O O 0.000000 15.9994 0 + 1100 DUM 367 MOL H H 0.000000 1.0079 0 + 1101 DUM 367 MOL H H 0.000000 1.0079 0 + 1102 DUM 368 MOL O O 0.000000 15.9994 0 + 1103 DUM 368 MOL H H 0.000000 1.0079 0 + 1104 DUM 368 MOL H H 0.000000 1.0079 0 + 1105 DUM 369 MOL O O 0.000000 15.9994 0 + 1106 DUM 369 MOL H H 0.000000 1.0079 0 + 1107 DUM 369 MOL H H 0.000000 1.0079 0 + 1108 DUM 370 MOL O O 0.000000 15.9994 0 + 1109 DUM 370 MOL H H 0.000000 1.0079 0 + 1110 DUM 370 MOL H H 0.000000 1.0079 0 + 1111 DUM 371 MOL O O 0.000000 15.9994 0 + 1112 DUM 371 MOL H H 0.000000 1.0079 0 + 1113 DUM 371 MOL H H 0.000000 1.0079 0 + 1114 DUM 372 MOL O O 0.000000 15.9994 0 + 1115 DUM 372 MOL H H 0.000000 1.0079 0 + 1116 DUM 372 MOL H H 0.000000 1.0079 0 + 1117 DUM 373 MOL O O 0.000000 15.9994 0 + 1118 DUM 373 MOL H H 0.000000 1.0079 0 + 1119 DUM 373 MOL H H 0.000000 1.0079 0 + 1120 DUM 374 MOL O O 0.000000 15.9994 0 + 1121 DUM 374 MOL H H 0.000000 1.0079 0 + 1122 DUM 374 MOL H H 0.000000 1.0079 0 + 1123 DUM 375 MOL O O 0.000000 15.9994 0 + 1124 DUM 375 MOL H H 0.000000 1.0079 0 + 1125 DUM 375 MOL H H 0.000000 1.0079 0 + 1126 DUM 376 MOL O O 0.000000 15.9994 0 + 1127 DUM 376 MOL H H 0.000000 1.0079 0 + 1128 DUM 376 MOL H H 0.000000 1.0079 0 + 1129 DUM 377 MOL O O 0.000000 15.9994 0 + 1130 DUM 377 MOL H H 0.000000 1.0079 0 + 1131 DUM 377 MOL H H 0.000000 1.0079 0 + 1132 DUM 378 MOL O O 0.000000 15.9994 0 + 1133 DUM 378 MOL H H 0.000000 1.0079 0 + 1134 DUM 378 MOL H H 0.000000 1.0079 0 + 1135 DUM 379 MOL O O 0.000000 15.9994 0 + 1136 DUM 379 MOL H H 0.000000 1.0079 0 + 1137 DUM 379 MOL H H 0.000000 1.0079 0 + 1138 DUM 380 MOL O O 0.000000 15.9994 0 + 1139 DUM 380 MOL H H 0.000000 1.0079 0 + 1140 DUM 380 MOL H H 0.000000 1.0079 0 + 1141 DUM 381 MOL O O 0.000000 15.9994 0 + 1142 DUM 381 MOL H H 0.000000 1.0079 0 + 1143 DUM 381 MOL H H 0.000000 1.0079 0 + 1144 DUM 382 MOL O O 0.000000 15.9994 0 + 1145 DUM 382 MOL H H 0.000000 1.0079 0 + 1146 DUM 382 MOL H H 0.000000 1.0079 0 + 1147 DUM 383 MOL O O 0.000000 15.9994 0 + 1148 DUM 383 MOL H H 0.000000 1.0079 0 + 1149 DUM 383 MOL H H 0.000000 1.0079 0 + 1150 DUM 384 MOL O O 0.000000 15.9994 0 + 1151 DUM 384 MOL H H 0.000000 1.0079 0 + 1152 DUM 384 MOL H H 0.000000 1.0079 0 + 1153 DUM 385 MOL O O 0.000000 15.9994 0 + 1154 DUM 385 MOL H H 0.000000 1.0079 0 + 1155 DUM 385 MOL H H 0.000000 1.0079 0 + 1156 DUM 386 MOL O O 0.000000 15.9994 0 + 1157 DUM 386 MOL H H 0.000000 1.0079 0 + 1158 DUM 386 MOL H H 0.000000 1.0079 0 + 1159 DUM 387 MOL O O 0.000000 15.9994 0 + 1160 DUM 387 MOL H H 0.000000 1.0079 0 + 1161 DUM 387 MOL H H 0.000000 1.0079 0 + 1162 DUM 388 MOL O O 0.000000 15.9994 0 + 1163 DUM 388 MOL H H 0.000000 1.0079 0 + 1164 DUM 388 MOL H H 0.000000 1.0079 0 + 1165 DUM 389 MOL O O 0.000000 15.9994 0 + 1166 DUM 389 MOL H H 0.000000 1.0079 0 + 1167 DUM 389 MOL H H 0.000000 1.0079 0 + 1168 DUM 390 MOL O O 0.000000 15.9994 0 + 1169 DUM 390 MOL H H 0.000000 1.0079 0 + 1170 DUM 390 MOL H H 0.000000 1.0079 0 + 1171 DUM 391 MOL O O 0.000000 15.9994 0 + 1172 DUM 391 MOL H H 0.000000 1.0079 0 + 1173 DUM 391 MOL H H 0.000000 1.0079 0 + 1174 DUM 392 MOL O O 0.000000 15.9994 0 + 1175 DUM 392 MOL H H 0.000000 1.0079 0 + 1176 DUM 392 MOL H H 0.000000 1.0079 0 + 1177 DUM 393 MOL O O 0.000000 15.9994 0 + 1178 DUM 393 MOL H H 0.000000 1.0079 0 + 1179 DUM 393 MOL H H 0.000000 1.0079 0 + 1180 DUM 394 MOL O O 0.000000 15.9994 0 + 1181 DUM 394 MOL H H 0.000000 1.0079 0 + 1182 DUM 394 MOL H H 0.000000 1.0079 0 + 1183 DUM 395 MOL O O 0.000000 15.9994 0 + 1184 DUM 395 MOL H H 0.000000 1.0079 0 + 1185 DUM 395 MOL H H 0.000000 1.0079 0 + 1186 DUM 396 MOL O O 0.000000 15.9994 0 + 1187 DUM 396 MOL H H 0.000000 1.0079 0 + 1188 DUM 396 MOL H H 0.000000 1.0079 0 + 1189 DUM 397 MOL O O 0.000000 15.9994 0 + 1190 DUM 397 MOL H H 0.000000 1.0079 0 + 1191 DUM 397 MOL H H 0.000000 1.0079 0 + 1192 DUM 398 MOL O O 0.000000 15.9994 0 + 1193 DUM 398 MOL H H 0.000000 1.0079 0 + 1194 DUM 398 MOL H H 0.000000 1.0079 0 + 1195 DUM 399 MOL O O 0.000000 15.9994 0 + 1196 DUM 399 MOL H H 0.000000 1.0079 0 + 1197 DUM 399 MOL H H 0.000000 1.0079 0 + 1198 DUM 400 MOL O O 0.000000 15.9994 0 + 1199 DUM 400 MOL H H 0.000000 1.0079 0 + 1200 DUM 400 MOL H H 0.000000 1.0079 0 + 1201 DUM 401 MOL O O 0.000000 15.9994 0 + 1202 DUM 401 MOL H H 0.000000 1.0079 0 + 1203 DUM 401 MOL H H 0.000000 1.0079 0 + 1204 DUM 402 MOL O O 0.000000 15.9994 0 + 1205 DUM 402 MOL H H 0.000000 1.0079 0 + 1206 DUM 402 MOL H H 0.000000 1.0079 0 + 1207 DUM 403 MOL O O 0.000000 15.9994 0 + 1208 DUM 403 MOL H H 0.000000 1.0079 0 + 1209 DUM 403 MOL H H 0.000000 1.0079 0 + 1210 DUM 404 MOL O O 0.000000 15.9994 0 + 1211 DUM 404 MOL H H 0.000000 1.0079 0 + 1212 DUM 404 MOL H H 0.000000 1.0079 0 + 1213 DUM 405 MOL O O 0.000000 15.9994 0 + 1214 DUM 405 MOL H H 0.000000 1.0079 0 + 1215 DUM 405 MOL H H 0.000000 1.0079 0 + 1216 DUM 406 MOL O O 0.000000 15.9994 0 + 1217 DUM 406 MOL H H 0.000000 1.0079 0 + 1218 DUM 406 MOL H H 0.000000 1.0079 0 + 1219 DUM 407 MOL O O 0.000000 15.9994 0 + 1220 DUM 407 MOL H H 0.000000 1.0079 0 + 1221 DUM 407 MOL H H 0.000000 1.0079 0 + 1222 DUM 408 MOL O O 0.000000 15.9994 0 + 1223 DUM 408 MOL H H 0.000000 1.0079 0 + 1224 DUM 408 MOL H H 0.000000 1.0079 0 + 1225 DUM 409 MOL O O 0.000000 15.9994 0 + 1226 DUM 409 MOL H H 0.000000 1.0079 0 + 1227 DUM 409 MOL H H 0.000000 1.0079 0 + 1228 DUM 410 MOL O O 0.000000 15.9994 0 + 1229 DUM 410 MOL H H 0.000000 1.0079 0 + 1230 DUM 410 MOL H H 0.000000 1.0079 0 + 1231 DUM 411 MOL O O 0.000000 15.9994 0 + 1232 DUM 411 MOL H H 0.000000 1.0079 0 + 1233 DUM 411 MOL H H 0.000000 1.0079 0 + 1234 DUM 412 MOL O O 0.000000 15.9994 0 + 1235 DUM 412 MOL H H 0.000000 1.0079 0 + 1236 DUM 412 MOL H H 0.000000 1.0079 0 + 1237 DUM 413 MOL O O 0.000000 15.9994 0 + 1238 DUM 413 MOL H H 0.000000 1.0079 0 + 1239 DUM 413 MOL H H 0.000000 1.0079 0 + 1240 DUM 414 MOL O O 0.000000 15.9994 0 + 1241 DUM 414 MOL H H 0.000000 1.0079 0 + 1242 DUM 414 MOL H H 0.000000 1.0079 0 + 1243 DUM 415 MOL O O 0.000000 15.9994 0 + 1244 DUM 415 MOL H H 0.000000 1.0079 0 + 1245 DUM 415 MOL H H 0.000000 1.0079 0 + 1246 DUM 416 MOL O O 0.000000 15.9994 0 + 1247 DUM 416 MOL H H 0.000000 1.0079 0 + 1248 DUM 416 MOL H H 0.000000 1.0079 0 + 1249 DUM 417 MOL O O 0.000000 15.9994 0 + 1250 DUM 417 MOL H H 0.000000 1.0079 0 + 1251 DUM 417 MOL H H 0.000000 1.0079 0 + 1252 DUM 418 MOL O O 0.000000 15.9994 0 + 1253 DUM 418 MOL H H 0.000000 1.0079 0 + 1254 DUM 418 MOL H H 0.000000 1.0079 0 + 1255 DUM 419 MOL O O 0.000000 15.9994 0 + 1256 DUM 419 MOL H H 0.000000 1.0079 0 + 1257 DUM 419 MOL H H 0.000000 1.0079 0 + 1258 DUM 420 MOL O O 0.000000 15.9994 0 + 1259 DUM 420 MOL H H 0.000000 1.0079 0 + 1260 DUM 420 MOL H H 0.000000 1.0079 0 + 1261 DUM 421 MOL O O 0.000000 15.9994 0 + 1262 DUM 421 MOL H H 0.000000 1.0079 0 + 1263 DUM 421 MOL H H 0.000000 1.0079 0 + 1264 DUM 422 MOL O O 0.000000 15.9994 0 + 1265 DUM 422 MOL H H 0.000000 1.0079 0 + 1266 DUM 422 MOL H H 0.000000 1.0079 0 + 1267 DUM 423 MOL O O 0.000000 15.9994 0 + 1268 DUM 423 MOL H H 0.000000 1.0079 0 + 1269 DUM 423 MOL H H 0.000000 1.0079 0 + 1270 DUM 424 MOL O O 0.000000 15.9994 0 + 1271 DUM 424 MOL H H 0.000000 1.0079 0 + 1272 DUM 424 MOL H H 0.000000 1.0079 0 + 1273 DUM 425 MOL O O 0.000000 15.9994 0 + 1274 DUM 425 MOL H H 0.000000 1.0079 0 + 1275 DUM 425 MOL H H 0.000000 1.0079 0 + 1276 DUM 426 MOL O O 0.000000 15.9994 0 + 1277 DUM 426 MOL H H 0.000000 1.0079 0 + 1278 DUM 426 MOL H H 0.000000 1.0079 0 + 1279 DUM 427 MOL O O 0.000000 15.9994 0 + 1280 DUM 427 MOL H H 0.000000 1.0079 0 + 1281 DUM 427 MOL H H 0.000000 1.0079 0 + 1282 DUM 428 MOL O O 0.000000 15.9994 0 + 1283 DUM 428 MOL H H 0.000000 1.0079 0 + 1284 DUM 428 MOL H H 0.000000 1.0079 0 + 1285 DUM 429 MOL O O 0.000000 15.9994 0 + 1286 DUM 429 MOL H H 0.000000 1.0079 0 + 1287 DUM 429 MOL H H 0.000000 1.0079 0 + 1288 DUM 430 MOL O O 0.000000 15.9994 0 + 1289 DUM 430 MOL H H 0.000000 1.0079 0 + 1290 DUM 430 MOL H H 0.000000 1.0079 0 + 1291 DUM 431 MOL O O 0.000000 15.9994 0 + 1292 DUM 431 MOL H H 0.000000 1.0079 0 + 1293 DUM 431 MOL H H 0.000000 1.0079 0 + 1294 DUM 432 MOL O O 0.000000 15.9994 0 + 1295 DUM 432 MOL H H 0.000000 1.0079 0 + 1296 DUM 432 MOL H H 0.000000 1.0079 0 + 1297 DUM 433 MOL O O 0.000000 15.9994 0 + 1298 DUM 433 MOL H H 0.000000 1.0079 0 + 1299 DUM 433 MOL H H 0.000000 1.0079 0 + 1300 DUM 434 MOL O O 0.000000 15.9994 0 + 1301 DUM 434 MOL H H 0.000000 1.0079 0 + 1302 DUM 434 MOL H H 0.000000 1.0079 0 + 1303 DUM 435 MOL O O 0.000000 15.9994 0 + 1304 DUM 435 MOL H H 0.000000 1.0079 0 + 1305 DUM 435 MOL H H 0.000000 1.0079 0 + 1306 DUM 436 MOL O O 0.000000 15.9994 0 + 1307 DUM 436 MOL H H 0.000000 1.0079 0 + 1308 DUM 436 MOL H H 0.000000 1.0079 0 + 1309 DUM 437 MOL O O 0.000000 15.9994 0 + 1310 DUM 437 MOL H H 0.000000 1.0079 0 + 1311 DUM 437 MOL H H 0.000000 1.0079 0 + 1312 DUM 438 MOL O O 0.000000 15.9994 0 + 1313 DUM 438 MOL H H 0.000000 1.0079 0 + 1314 DUM 438 MOL H H 0.000000 1.0079 0 + 1315 DUM 439 MOL O O 0.000000 15.9994 0 + 1316 DUM 439 MOL H H 0.000000 1.0079 0 + 1317 DUM 439 MOL H H 0.000000 1.0079 0 + 1318 DUM 440 MOL O O 0.000000 15.9994 0 + 1319 DUM 440 MOL H H 0.000000 1.0079 0 + 1320 DUM 440 MOL H H 0.000000 1.0079 0 + 1321 DUM 441 MOL O O 0.000000 15.9994 0 + 1322 DUM 441 MOL H H 0.000000 1.0079 0 + 1323 DUM 441 MOL H H 0.000000 1.0079 0 + 1324 DUM 442 MOL O O 0.000000 15.9994 0 + 1325 DUM 442 MOL H H 0.000000 1.0079 0 + 1326 DUM 442 MOL H H 0.000000 1.0079 0 + 1327 DUM 443 MOL O O 0.000000 15.9994 0 + 1328 DUM 443 MOL H H 0.000000 1.0079 0 + 1329 DUM 443 MOL H H 0.000000 1.0079 0 + 1330 DUM 444 MOL O O 0.000000 15.9994 0 + 1331 DUM 444 MOL H H 0.000000 1.0079 0 + 1332 DUM 444 MOL H H 0.000000 1.0079 0 + 1333 DUM 445 MOL O O 0.000000 15.9994 0 + 1334 DUM 445 MOL H H 0.000000 1.0079 0 + 1335 DUM 445 MOL H H 0.000000 1.0079 0 + 1336 DUM 446 MOL O O 0.000000 15.9994 0 + 1337 DUM 446 MOL H H 0.000000 1.0079 0 + 1338 DUM 446 MOL H H 0.000000 1.0079 0 + 1339 DUM 447 MOL O O 0.000000 15.9994 0 + 1340 DUM 447 MOL H H 0.000000 1.0079 0 + 1341 DUM 447 MOL H H 0.000000 1.0079 0 + 1342 DUM 448 MOL O O 0.000000 15.9994 0 + 1343 DUM 448 MOL H H 0.000000 1.0079 0 + 1344 DUM 448 MOL H H 0.000000 1.0079 0 + 1345 DUM 449 MOL O O 0.000000 15.9994 0 + 1346 DUM 449 MOL H H 0.000000 1.0079 0 + 1347 DUM 449 MOL H H 0.000000 1.0079 0 + 1348 DUM 450 MOL O O 0.000000 15.9994 0 + 1349 DUM 450 MOL H H 0.000000 1.0079 0 + 1350 DUM 450 MOL H H 0.000000 1.0079 0 + 1351 DUM 451 MOL O O 0.000000 15.9994 0 + 1352 DUM 451 MOL H H 0.000000 1.0079 0 + 1353 DUM 451 MOL H H 0.000000 1.0079 0 + 1354 DUM 452 MOL O O 0.000000 15.9994 0 + 1355 DUM 452 MOL H H 0.000000 1.0079 0 + 1356 DUM 452 MOL H H 0.000000 1.0079 0 + 1357 DUM 453 MOL O O 0.000000 15.9994 0 + 1358 DUM 453 MOL H H 0.000000 1.0079 0 + 1359 DUM 453 MOL H H 0.000000 1.0079 0 + 1360 DUM 454 MOL O O 0.000000 15.9994 0 + 1361 DUM 454 MOL H H 0.000000 1.0079 0 + 1362 DUM 454 MOL H H 0.000000 1.0079 0 + 1363 DUM 455 MOL O O 0.000000 15.9994 0 + 1364 DUM 455 MOL H H 0.000000 1.0079 0 + 1365 DUM 455 MOL H H 0.000000 1.0079 0 + 1366 DUM 456 MOL O O 0.000000 15.9994 0 + 1367 DUM 456 MOL H H 0.000000 1.0079 0 + 1368 DUM 456 MOL H H 0.000000 1.0079 0 + 1369 DUM 457 MOL O O 0.000000 15.9994 0 + 1370 DUM 457 MOL H H 0.000000 1.0079 0 + 1371 DUM 457 MOL H H 0.000000 1.0079 0 + 1372 DUM 458 MOL O O 0.000000 15.9994 0 + 1373 DUM 458 MOL H H 0.000000 1.0079 0 + 1374 DUM 458 MOL H H 0.000000 1.0079 0 + 1375 DUM 459 MOL O O 0.000000 15.9994 0 + 1376 DUM 459 MOL H H 0.000000 1.0079 0 + 1377 DUM 459 MOL H H 0.000000 1.0079 0 + 1378 DUM 460 MOL O O 0.000000 15.9994 0 + 1379 DUM 460 MOL H H 0.000000 1.0079 0 + 1380 DUM 460 MOL H H 0.000000 1.0079 0 + 1381 DUM 461 MOL O O 0.000000 15.9994 0 + 1382 DUM 461 MOL H H 0.000000 1.0079 0 + 1383 DUM 461 MOL H H 0.000000 1.0079 0 + 1384 DUM 462 MOL O O 0.000000 15.9994 0 + 1385 DUM 462 MOL H H 0.000000 1.0079 0 + 1386 DUM 462 MOL H H 0.000000 1.0079 0 + 1387 DUM 463 MOL O O 0.000000 15.9994 0 + 1388 DUM 463 MOL H H 0.000000 1.0079 0 + 1389 DUM 463 MOL H H 0.000000 1.0079 0 + 1390 DUM 464 MOL O O 0.000000 15.9994 0 + 1391 DUM 464 MOL H H 0.000000 1.0079 0 + 1392 DUM 464 MOL H H 0.000000 1.0079 0 + 1393 DUM 465 MOL O O 0.000000 15.9994 0 + 1394 DUM 465 MOL H H 0.000000 1.0079 0 + 1395 DUM 465 MOL H H 0.000000 1.0079 0 + 1396 DUM 466 MOL O O 0.000000 15.9994 0 + 1397 DUM 466 MOL H H 0.000000 1.0079 0 + 1398 DUM 466 MOL H H 0.000000 1.0079 0 + 1399 DUM 467 MOL O O 0.000000 15.9994 0 + 1400 DUM 467 MOL H H 0.000000 1.0079 0 + 1401 DUM 467 MOL H H 0.000000 1.0079 0 + 1402 DUM 468 MOL O O 0.000000 15.9994 0 + 1403 DUM 468 MOL H H 0.000000 1.0079 0 + 1404 DUM 468 MOL H H 0.000000 1.0079 0 + 1405 DUM 469 MOL O O 0.000000 15.9994 0 + 1406 DUM 469 MOL H H 0.000000 1.0079 0 + 1407 DUM 469 MOL H H 0.000000 1.0079 0 + 1408 DUM 470 MOL O O 0.000000 15.9994 0 + 1409 DUM 470 MOL H H 0.000000 1.0079 0 + 1410 DUM 470 MOL H H 0.000000 1.0079 0 + 1411 DUM 471 MOL O O 0.000000 15.9994 0 + 1412 DUM 471 MOL H H 0.000000 1.0079 0 + 1413 DUM 471 MOL H H 0.000000 1.0079 0 + 1414 DUM 472 MOL O O 0.000000 15.9994 0 + 1415 DUM 472 MOL H H 0.000000 1.0079 0 + 1416 DUM 472 MOL H H 0.000000 1.0079 0 + 1417 DUM 473 MOL O O 0.000000 15.9994 0 + 1418 DUM 473 MOL H H 0.000000 1.0079 0 + 1419 DUM 473 MOL H H 0.000000 1.0079 0 + 1420 DUM 474 MOL O O 0.000000 15.9994 0 + 1421 DUM 474 MOL H H 0.000000 1.0079 0 + 1422 DUM 474 MOL H H 0.000000 1.0079 0 + 1423 DUM 475 MOL O O 0.000000 15.9994 0 + 1424 DUM 475 MOL H H 0.000000 1.0079 0 + 1425 DUM 475 MOL H H 0.000000 1.0079 0 + 1426 DUM 476 MOL O O 0.000000 15.9994 0 + 1427 DUM 476 MOL H H 0.000000 1.0079 0 + 1428 DUM 476 MOL H H 0.000000 1.0079 0 + 1429 DUM 477 MOL O O 0.000000 15.9994 0 + 1430 DUM 477 MOL H H 0.000000 1.0079 0 + 1431 DUM 477 MOL H H 0.000000 1.0079 0 + 1432 DUM 478 MOL O O 0.000000 15.9994 0 + 1433 DUM 478 MOL H H 0.000000 1.0079 0 + 1434 DUM 478 MOL H H 0.000000 1.0079 0 + 1435 DUM 479 MOL O O 0.000000 15.9994 0 + 1436 DUM 479 MOL H H 0.000000 1.0079 0 + 1437 DUM 479 MOL H H 0.000000 1.0079 0 + 1438 DUM 480 MOL O O 0.000000 15.9994 0 + 1439 DUM 480 MOL H H 0.000000 1.0079 0 + 1440 DUM 480 MOL H H 0.000000 1.0079 0 + 1441 DUM 481 MOL O O 0.000000 15.9994 0 + 1442 DUM 481 MOL H H 0.000000 1.0079 0 + 1443 DUM 481 MOL H H 0.000000 1.0079 0 + 1444 DUM 482 MOL O O 0.000000 15.9994 0 + 1445 DUM 482 MOL H H 0.000000 1.0079 0 + 1446 DUM 482 MOL H H 0.000000 1.0079 0 + 1447 DUM 483 MOL O O 0.000000 15.9994 0 + 1448 DUM 483 MOL H H 0.000000 1.0079 0 + 1449 DUM 483 MOL H H 0.000000 1.0079 0 + 1450 DUM 484 MOL O O 0.000000 15.9994 0 + 1451 DUM 484 MOL H H 0.000000 1.0079 0 + 1452 DUM 484 MOL H H 0.000000 1.0079 0 + 1453 DUM 485 MOL O O 0.000000 15.9994 0 + 1454 DUM 485 MOL H H 0.000000 1.0079 0 + 1455 DUM 485 MOL H H 0.000000 1.0079 0 + 1456 DUM 486 MOL O O 0.000000 15.9994 0 + 1457 DUM 486 MOL H H 0.000000 1.0079 0 + 1458 DUM 486 MOL H H 0.000000 1.0079 0 + 1459 DUM 487 MOL O O 0.000000 15.9994 0 + 1460 DUM 487 MOL H H 0.000000 1.0079 0 + 1461 DUM 487 MOL H H 0.000000 1.0079 0 + 1462 DUM 488 MOL O O 0.000000 15.9994 0 + 1463 DUM 488 MOL H H 0.000000 1.0079 0 + 1464 DUM 488 MOL H H 0.000000 1.0079 0 + 1465 DUM 489 MOL O O 0.000000 15.9994 0 + 1466 DUM 489 MOL H H 0.000000 1.0079 0 + 1467 DUM 489 MOL H H 0.000000 1.0079 0 + 1468 DUM 490 MOL O O 0.000000 15.9994 0 + 1469 DUM 490 MOL H H 0.000000 1.0079 0 + 1470 DUM 490 MOL H H 0.000000 1.0079 0 + 1471 DUM 491 MOL O O 0.000000 15.9994 0 + 1472 DUM 491 MOL H H 0.000000 1.0079 0 + 1473 DUM 491 MOL H H 0.000000 1.0079 0 + 1474 DUM 492 MOL O O 0.000000 15.9994 0 + 1475 DUM 492 MOL H H 0.000000 1.0079 0 + 1476 DUM 492 MOL H H 0.000000 1.0079 0 + 1477 DUM 493 MOL O O 0.000000 15.9994 0 + 1478 DUM 493 MOL H H 0.000000 1.0079 0 + 1479 DUM 493 MOL H H 0.000000 1.0079 0 + 1480 DUM 494 MOL O O 0.000000 15.9994 0 + 1481 DUM 494 MOL H H 0.000000 1.0079 0 + 1482 DUM 494 MOL H H 0.000000 1.0079 0 + 1483 DUM 495 MOL O O 0.000000 15.9994 0 + 1484 DUM 495 MOL H H 0.000000 1.0079 0 + 1485 DUM 495 MOL H H 0.000000 1.0079 0 + 1486 DUM 496 MOL O O 0.000000 15.9994 0 + 1487 DUM 496 MOL H H 0.000000 1.0079 0 + 1488 DUM 496 MOL H H 0.000000 1.0079 0 + 1489 DUM 497 MOL O O 0.000000 15.9994 0 + 1490 DUM 497 MOL H H 0.000000 1.0079 0 + 1491 DUM 497 MOL H H 0.000000 1.0079 0 + 1492 DUM 498 MOL O O 0.000000 15.9994 0 + 1493 DUM 498 MOL H H 0.000000 1.0079 0 + 1494 DUM 498 MOL H H 0.000000 1.0079 0 + 1495 DUM 499 MOL O O 0.000000 15.9994 0 + 1496 DUM 499 MOL H H 0.000000 1.0079 0 + 1497 DUM 499 MOL H H 0.000000 1.0079 0 + 1498 DUM 500 MOL O O 0.000000 15.9994 0 + 1499 DUM 500 MOL H H 0.000000 1.0079 0 + 1500 DUM 500 MOL H H 0.000000 1.0079 0 + 1501 DUM 1 C6 C C 0.000000 12.0107 0 + 1502 DUM 1 C6 C C 0.000000 12.0107 0 + 1503 DUM 1 C6 H H 0.000000 1.0079 0 + 1504 DUM 1 C6 C C 0.000000 12.0107 0 + 1505 DUM 1 C6 H H 0.000000 1.0079 0 + 1506 DUM 1 C6 N N 0.000000 14.0067 0 + 1507 DUM 1 C6 O O 0.000000 15.9994 0 + 1508 DUM 1 C6 C C 0.000000 12.0107 0 + 1509 DUM 1 C6 H H 0.000000 1.0079 0 + 1510 DUM 1 C6 C C 0.000000 12.0107 0 + 1511 DUM 1 C6 C C 0.000000 12.0107 0 + 1512 DUM 1 C6 H H 0.000000 1.0079 0 + 1513 DUM 1 C6 H H 0.000000 1.0079 0 + 1514 DUM 1 C6 H H 0.000000 1.0079 0 + 1515 DUM 1 C6 H H 0.000000 1.0079 0 + 1516 DUM 1 C6 H H 0.000000 1.0079 0 + 1517 DUM 1 C6 H H 0.000000 1.0079 0 + 1518 DUM 1 C6 H H 0.000000 1.0079 0 + 1519 DUM 1 C6 H H 0.000000 1.0079 0 + 1520 DUM 1 C6 H H 0.000000 1.0079 0 + 1521 DUM 2 C6 C C 0.000000 12.0107 0 + 1522 DUM 2 C6 C C 0.000000 12.0107 0 + 1523 DUM 2 C6 H H 0.000000 1.0079 0 + 1524 DUM 2 C6 C C 0.000000 12.0107 0 + 1525 DUM 2 C6 N N 0.000000 14.0067 0 + 1526 DUM 2 C6 O O 0.000000 15.9994 0 + 1527 DUM 2 C6 C C 0.000000 12.0107 0 + 1528 DUM 2 C6 H H 0.000000 1.0079 0 + 1529 DUM 2 C6 C C 0.000000 12.0107 0 + 1530 DUM 2 C6 C C 0.000000 12.0107 0 + 1531 DUM 2 C6 H H 0.000000 1.0079 0 + 1532 DUM 2 C6 H H 0.000000 1.0079 0 + 1533 DUM 2 C6 H H 0.000000 1.0079 0 + 1534 DUM 2 C6 H H 0.000000 1.0079 0 + 1535 DUM 2 C6 H H 0.000000 1.0079 0 + 1536 DUM 2 C6 H H 0.000000 1.0079 0 + 1537 DUM 2 C6 H H 0.000000 1.0079 0 + 1538 DUM 2 C6 H H 0.000000 1.0079 0 + 1539 DUM 2 C6 H H 0.000000 1.0079 0 + 1540 DUM 2 C6 C C 0.000000 12.0107 0 + 1541 DUM 2 C6 C C 0.000000 12.0107 0 + 1542 DUM 2 C6 H H 0.000000 1.0079 0 + 1543 DUM 2 C6 C C 0.000000 12.0107 0 + 1544 DUM 2 C6 N N 0.000000 14.0067 0 + 1545 DUM 2 C6 O O 0.000000 15.9994 0 + 1546 DUM 2 C6 C C 0.000000 12.0107 0 + 1547 DUM 2 C6 H H 0.000000 1.0079 0 + 1548 DUM 2 C6 C C 0.000000 12.0107 0 + 1549 DUM 2 C6 C C 0.000000 12.0107 0 + 1550 DUM 2 C6 H H 0.000000 1.0079 0 + 1551 DUM 2 C6 H H 0.000000 1.0079 0 + 1552 DUM 2 C6 H H 0.000000 1.0079 0 + 1553 DUM 2 C6 H H 0.000000 1.0079 0 + 1554 DUM 2 C6 H H 0.000000 1.0079 0 + 1555 DUM 2 C6 H H 0.000000 1.0079 0 + 1556 DUM 2 C6 H H 0.000000 1.0079 0 + 1557 DUM 2 C6 H H 0.000000 1.0079 0 + 1558 DUM 2 C6 H H 0.000000 1.0079 0 + 1559 DUM 2 C6 C C 0.000000 12.0107 0 + 1560 DUM 2 C6 C C 0.000000 12.0107 0 + 1561 DUM 2 C6 H H 0.000000 1.0079 0 + 1562 DUM 2 C6 C C 0.000000 12.0107 0 + 1563 DUM 2 C6 N N 0.000000 14.0067 0 + 1564 DUM 2 C6 O O 0.000000 15.9994 0 + 1565 DUM 2 C6 C C 0.000000 12.0107 0 + 1566 DUM 2 C6 H H 0.000000 1.0079 0 + 1567 DUM 2 C6 C C 0.000000 12.0107 0 + 1568 DUM 2 C6 C C 0.000000 12.0107 0 + 1569 DUM 2 C6 H H 0.000000 1.0079 0 + 1570 DUM 2 C6 H H 0.000000 1.0079 0 + 1571 DUM 2 C6 H H 0.000000 1.0079 0 + 1572 DUM 2 C6 H H 0.000000 1.0079 0 + 1573 DUM 2 C6 H H 0.000000 1.0079 0 + 1574 DUM 2 C6 H H 0.000000 1.0079 0 + 1575 DUM 2 C6 H H 0.000000 1.0079 0 + 1576 DUM 2 C6 H H 0.000000 1.0079 0 + 1577 DUM 2 C6 H H 0.000000 1.0079 0 + 1578 DUM 2 C6 C C 0.000000 12.0107 0 + 1579 DUM 2 C6 C C 0.000000 12.0107 0 + 1580 DUM 2 C6 H H 0.000000 1.0079 0 + 1581 DUM 2 C6 C C 0.000000 12.0107 0 + 1582 DUM 2 C6 N N 0.000000 14.0067 0 + 1583 DUM 2 C6 O O 0.000000 15.9994 0 + 1584 DUM 2 C6 C C 0.000000 12.0107 0 + 1585 DUM 2 C6 H H 0.000000 1.0079 0 + 1586 DUM 2 C6 C C 0.000000 12.0107 0 + 1587 DUM 2 C6 C C 0.000000 12.0107 0 + 1588 DUM 2 C6 H H 0.000000 1.0079 0 + 1589 DUM 2 C6 H H 0.000000 1.0079 0 + 1590 DUM 2 C6 H H 0.000000 1.0079 0 + 1591 DUM 2 C6 H H 0.000000 1.0079 0 + 1592 DUM 2 C6 H H 0.000000 1.0079 0 + 1593 DUM 2 C6 H H 0.000000 1.0079 0 + 1594 DUM 2 C6 H H 0.000000 1.0079 0 + 1595 DUM 2 C6 H H 0.000000 1.0079 0 + 1596 DUM 2 C6 H H 0.000000 1.0079 0 + 1597 DUM 2 C6 C C 0.000000 12.0107 0 + 1598 DUM 2 C6 C C 0.000000 12.0107 0 + 1599 DUM 2 C6 H H 0.000000 1.0079 0 + 1600 DUM 2 C6 C C 0.000000 12.0107 0 + 1601 DUM 2 C6 N N 0.000000 14.0067 0 + 1602 DUM 2 C6 O O 0.000000 15.9994 0 + 1603 DUM 2 C6 C C 0.000000 12.0107 0 + 1604 DUM 2 C6 H H 0.000000 1.0079 0 + 1605 DUM 2 C6 C C 0.000000 12.0107 0 + 1606 DUM 2 C6 C C 0.000000 12.0107 0 + 1607 DUM 2 C6 H H 0.000000 1.0079 0 + 1608 DUM 2 C6 H H 0.000000 1.0079 0 + 1609 DUM 2 C6 H H 0.000000 1.0079 0 + 1610 DUM 2 C6 H H 0.000000 1.0079 0 + 1611 DUM 2 C6 H H 0.000000 1.0079 0 + 1612 DUM 2 C6 H H 0.000000 1.0079 0 + 1613 DUM 2 C6 H H 0.000000 1.0079 0 + 1614 DUM 2 C6 H H 0.000000 1.0079 0 + 1615 DUM 2 C6 H H 0.000000 1.0079 0 + 1616 DUM 2 C6 C C 0.000000 12.0107 0 + 1617 DUM 2 C6 C C 0.000000 12.0107 0 + 1618 DUM 2 C6 H H 0.000000 1.0079 0 + 1619 DUM 2 C6 C C 0.000000 12.0107 0 + 1620 DUM 2 C6 N N 0.000000 14.0067 0 + 1621 DUM 2 C6 O O 0.000000 15.9994 0 + 1622 DUM 2 C6 C C 0.000000 12.0107 0 + 1623 DUM 2 C6 H H 0.000000 1.0079 0 + 1624 DUM 2 C6 C C 0.000000 12.0107 0 + 1625 DUM 2 C6 C C 0.000000 12.0107 0 + 1626 DUM 2 C6 H H 0.000000 1.0079 0 + 1627 DUM 2 C6 H H 0.000000 1.0079 0 + 1628 DUM 2 C6 H H 0.000000 1.0079 0 + 1629 DUM 2 C6 H H 0.000000 1.0079 0 + 1630 DUM 2 C6 H H 0.000000 1.0079 0 + 1631 DUM 2 C6 H H 0.000000 1.0079 0 + 1632 DUM 2 C6 H H 0.000000 1.0079 0 + 1633 DUM 2 C6 H H 0.000000 1.0079 0 + 1634 DUM 2 C6 H H 0.000000 1.0079 0 + 1635 DUM 2 C6 C C 0.000000 12.0107 0 + 1636 DUM 2 C6 C C 0.000000 12.0107 0 + 1637 DUM 2 C6 H H 0.000000 1.0079 0 + 1638 DUM 2 C6 C C 0.000000 12.0107 0 + 1639 DUM 2 C6 N N 0.000000 14.0067 0 + 1640 DUM 2 C6 O O 0.000000 15.9994 0 + 1641 DUM 2 C6 C C 0.000000 12.0107 0 + 1642 DUM 2 C6 H H 0.000000 1.0079 0 + 1643 DUM 2 C6 C C 0.000000 12.0107 0 + 1644 DUM 2 C6 C C 0.000000 12.0107 0 + 1645 DUM 2 C6 H H 0.000000 1.0079 0 + 1646 DUM 2 C6 H H 0.000000 1.0079 0 + 1647 DUM 2 C6 H H 0.000000 1.0079 0 + 1648 DUM 2 C6 H H 0.000000 1.0079 0 + 1649 DUM 2 C6 H H 0.000000 1.0079 0 + 1650 DUM 2 C6 H H 0.000000 1.0079 0 + 1651 DUM 2 C6 H H 0.000000 1.0079 0 + 1652 DUM 2 C6 H H 0.000000 1.0079 0 + 1653 DUM 2 C6 H H 0.000000 1.0079 0 + 1654 DUM 2 C6 C C 0.000000 12.0107 0 + 1655 DUM 2 C6 C C 0.000000 12.0107 0 + 1656 DUM 2 C6 H H 0.000000 1.0079 0 + 1657 DUM 2 C6 C C 0.000000 12.0107 0 + 1658 DUM 2 C6 N N 0.000000 14.0067 0 + 1659 DUM 2 C6 O O 0.000000 15.9994 0 + 1660 DUM 2 C6 C C 0.000000 12.0107 0 + 1661 DUM 2 C6 H H 0.000000 1.0079 0 + 1662 DUM 2 C6 C C 0.000000 12.0107 0 + 1663 DUM 2 C6 C C 0.000000 12.0107 0 + 1664 DUM 2 C6 H H 0.000000 1.0079 0 + 1665 DUM 2 C6 H H 0.000000 1.0079 0 + 1666 DUM 2 C6 H H 0.000000 1.0079 0 + 1667 DUM 2 C6 H H 0.000000 1.0079 0 + 1668 DUM 2 C6 H H 0.000000 1.0079 0 + 1669 DUM 2 C6 H H 0.000000 1.0079 0 + 1670 DUM 2 C6 H H 0.000000 1.0079 0 + 1671 DUM 2 C6 H H 0.000000 1.0079 0 + 1672 DUM 2 C6 H H 0.000000 1.0079 0 + 1673 DUM 3 C6 C C 0.000000 12.0107 0 + 1674 DUM 3 C6 C C 0.000000 12.0107 0 + 1675 DUM 3 C6 H H 0.000000 1.0079 0 + 1676 DUM 3 C6 H H 0.000000 1.0079 0 + 1677 DUM 3 C6 C C 0.000000 12.0107 0 + 1678 DUM 3 C6 N N 0.000000 14.0067 0 + 1679 DUM 3 C6 O O 0.000000 15.9994 0 + 1680 DUM 3 C6 C C 0.000000 12.0107 0 + 1681 DUM 3 C6 H H 0.000000 1.0079 0 + 1682 DUM 3 C6 C C 0.000000 12.0107 0 + 1683 DUM 3 C6 C C 0.000000 12.0107 0 + 1684 DUM 3 C6 H H 0.000000 1.0079 0 + 1685 DUM 3 C6 H H 0.000000 1.0079 0 + 1686 DUM 3 C6 H H 0.000000 1.0079 0 + 1687 DUM 3 C6 H H 0.000000 1.0079 0 + 1688 DUM 3 C6 H H 0.000000 1.0079 0 + 1689 DUM 3 C6 H H 0.000000 1.0079 0 + 1690 DUM 3 C6 H H 0.000000 1.0079 0 + 1691 DUM 3 C6 H H 0.000000 1.0079 0 + 1692 DUM 3 C6 H H 0.000000 1.0079 0 + 1693 DUM 1 MOL Ca Ca 0.000000 40.0780 0 + 1694 DUM 1 MOL Cl Cl 0.000000 35.4530 0 + 1695 DUM 2 MOL Cl Cl 0.000000 35.4530 0 + + 1191 !NBOND: bonds + 1 2 1 3 4 5 4 6 + 7 8 7 9 10 11 10 12 + 13 14 13 15 16 17 16 18 + 19 20 19 21 22 23 22 24 + 25 26 25 27 28 29 28 30 + 31 32 31 33 34 35 34 36 + 37 38 37 39 40 41 40 42 + 43 44 43 45 46 47 46 48 + 49 50 49 51 52 53 52 54 + 55 56 55 57 58 59 58 60 + 61 62 61 63 64 65 64 66 + 67 68 67 69 70 71 70 72 + 73 74 73 75 76 77 76 78 + 79 80 79 81 82 83 82 84 + 85 86 85 87 88 89 88 90 + 91 92 91 93 94 95 94 96 + 97 98 97 99 100 101 100 102 + 103 104 103 105 106 107 106 108 + 109 110 109 111 112 113 112 114 + 115 116 115 117 118 119 118 120 + 121 122 121 123 124 125 124 126 + 127 128 127 129 130 131 130 132 + 133 134 133 135 136 137 136 138 + 139 140 139 141 142 143 142 144 + 145 146 145 147 148 149 148 150 + 151 152 151 153 154 155 154 156 + 157 158 157 159 160 161 160 162 + 163 164 163 165 166 167 166 168 + 169 170 169 171 172 173 172 174 + 175 176 175 177 178 179 178 180 + 181 182 181 183 184 185 184 186 + 187 188 187 189 190 191 190 192 + 193 194 193 195 196 197 196 198 + 199 200 199 201 202 203 202 204 + 205 206 205 207 208 209 208 210 + 211 212 211 213 214 215 214 216 + 217 218 217 219 220 221 220 222 + 223 224 223 225 226 227 226 228 + 229 230 229 231 232 233 232 234 + 235 236 235 237 238 239 238 240 + 241 242 241 243 244 245 244 246 + 247 248 247 249 250 251 250 252 + 253 254 253 255 256 257 256 258 + 259 260 259 261 262 263 262 264 + 265 266 265 267 268 269 268 270 + 271 272 271 273 274 275 274 276 + 277 278 277 279 280 281 280 282 + 283 284 283 285 286 287 286 288 + 289 290 289 291 292 293 292 294 + 295 296 295 297 298 299 298 300 + 301 302 301 303 304 305 304 306 + 307 308 307 309 310 311 310 312 + 313 314 313 315 316 317 316 318 + 319 320 319 321 322 323 322 324 + 325 326 325 327 328 329 328 330 + 331 332 331 333 334 335 334 336 + 337 338 337 339 340 341 340 342 + 343 344 343 345 346 347 346 348 + 349 350 349 351 352 353 352 354 + 355 356 355 357 358 359 358 360 + 361 362 361 363 364 365 364 366 + 367 368 367 369 370 371 370 372 + 373 374 373 375 376 377 376 378 + 379 380 379 381 382 383 382 384 + 385 386 385 387 388 389 388 390 + 391 392 391 393 394 395 394 396 + 397 398 397 399 400 401 400 402 + 403 404 403 405 406 407 406 408 + 409 410 409 411 412 413 412 414 + 415 416 415 417 418 419 418 420 + 421 422 421 423 424 425 424 426 + 427 428 427 429 430 431 430 432 + 433 434 433 435 436 437 436 438 + 439 440 439 441 442 443 442 444 + 445 446 445 447 448 449 448 450 + 451 452 451 453 454 455 454 456 + 457 458 457 459 460 461 460 462 + 463 464 463 465 466 467 466 468 + 469 470 469 471 472 473 472 474 + 475 476 475 477 478 479 478 480 + 481 482 481 483 484 485 484 486 + 487 488 487 489 490 491 490 492 + 493 494 493 495 496 497 496 498 + 499 500 499 501 502 503 502 504 + 505 506 505 507 508 509 508 510 + 511 512 511 513 514 515 514 516 + 517 518 517 519 520 521 520 522 + 523 524 523 525 526 527 526 528 + 529 530 529 531 532 533 532 534 + 535 536 535 537 538 539 538 540 + 541 542 541 543 544 545 544 546 + 547 548 547 549 550 551 550 552 + 553 554 553 555 556 557 556 558 + 559 560 559 561 562 563 562 564 + 565 566 565 567 568 569 568 570 + 571 572 571 573 574 575 574 576 + 577 578 577 579 580 581 580 582 + 583 584 583 585 586 587 586 588 + 589 590 589 591 592 593 592 594 + 595 596 595 597 598 599 598 600 + 601 602 601 603 604 605 604 606 + 607 608 607 609 610 611 610 612 + 613 614 613 615 616 617 616 618 + 619 620 619 621 622 623 622 624 + 625 626 625 627 628 629 628 630 + 631 632 631 633 634 635 634 636 + 637 638 637 639 640 641 640 642 + 643 644 643 645 646 647 646 648 + 649 650 649 651 652 653 652 654 + 655 656 655 657 658 659 658 660 + 661 662 661 663 664 665 664 666 + 667 668 667 669 670 671 670 672 + 673 674 673 675 676 677 676 678 + 679 680 679 681 682 683 682 684 + 685 686 685 687 688 689 688 690 + 691 692 691 693 694 695 694 696 + 697 698 697 699 700 701 700 702 + 703 704 703 705 706 707 706 708 + 709 710 709 711 712 713 712 714 + 715 716 715 717 718 719 718 720 + 721 722 721 723 724 725 724 726 + 727 728 727 729 730 731 730 732 + 733 734 733 735 736 737 736 738 + 739 740 739 741 742 743 742 744 + 745 746 745 747 748 749 748 750 + 751 752 751 753 754 755 754 756 + 757 758 757 759 760 761 760 762 + 763 764 763 765 766 767 766 768 + 769 770 769 771 772 773 772 774 + 775 776 775 777 778 779 778 780 + 781 782 781 783 784 785 784 786 + 787 788 787 789 790 791 790 792 + 793 794 793 795 796 797 796 798 + 799 800 799 801 802 803 802 804 + 805 806 805 807 808 809 808 810 + 811 812 811 813 814 815 814 816 + 817 818 817 819 820 821 820 822 + 823 824 823 825 826 827 826 828 + 829 830 829 831 832 833 832 834 + 835 836 835 837 838 839 838 840 + 841 842 841 843 844 845 844 846 + 847 848 847 849 850 851 850 852 + 853 854 853 855 856 857 856 858 + 859 860 859 861 862 863 862 864 + 865 866 865 867 868 869 868 870 + 871 872 871 873 874 875 874 876 + 877 878 877 879 880 881 880 882 + 883 884 883 885 886 887 886 888 + 889 890 889 891 892 893 892 894 + 895 896 895 897 898 899 898 900 + 901 902 901 903 904 905 904 906 + 907 908 907 909 910 911 910 912 + 913 914 913 915 916 917 916 918 + 919 920 919 921 922 923 922 924 + 925 926 925 927 928 929 928 930 + 931 932 931 933 934 935 934 936 + 937 938 937 939 940 941 940 942 + 943 944 943 945 946 947 946 948 + 949 950 949 951 952 953 952 954 + 955 956 955 957 958 959 958 960 + 961 962 961 963 964 965 964 966 + 967 968 967 969 970 971 970 972 + 973 974 973 975 976 977 976 978 + 979 980 979 981 982 983 982 984 + 985 986 985 987 988 989 988 990 + 991 992 991 993 994 995 994 996 + 997 998 997 999 1000 1001 1000 1002 + 1003 1004 1003 1005 1006 1007 1006 1008 + 1009 1010 1009 1011 1012 1013 1012 1014 + 1015 1016 1015 1017 1018 1019 1018 1020 + 1021 1022 1021 1023 1024 1025 1024 1026 + 1027 1028 1027 1029 1030 1031 1030 1032 + 1033 1034 1033 1035 1036 1037 1036 1038 + 1039 1040 1039 1041 1042 1043 1042 1044 + 1045 1046 1045 1047 1048 1049 1048 1050 + 1051 1052 1051 1053 1054 1055 1054 1056 + 1057 1058 1057 1059 1060 1061 1060 1062 + 1063 1064 1063 1065 1066 1067 1066 1068 + 1069 1070 1069 1071 1072 1073 1072 1074 + 1075 1076 1075 1077 1078 1079 1078 1080 + 1081 1082 1081 1083 1084 1085 1084 1086 + 1087 1088 1087 1089 1090 1091 1090 1092 + 1093 1094 1093 1095 1096 1097 1096 1098 + 1099 1100 1099 1101 1102 1103 1102 1104 + 1105 1106 1105 1107 1108 1109 1108 1110 + 1111 1112 1111 1113 1114 1115 1114 1116 + 1117 1118 1117 1119 1120 1121 1120 1122 + 1123 1124 1123 1125 1126 1127 1126 1128 + 1129 1130 1129 1131 1132 1133 1132 1134 + 1135 1136 1135 1137 1138 1139 1138 1140 + 1141 1142 1141 1143 1144 1145 1144 1146 + 1147 1148 1147 1149 1150 1151 1150 1152 + 1153 1154 1153 1155 1156 1157 1156 1158 + 1159 1160 1159 1161 1162 1163 1162 1164 + 1165 1166 1165 1167 1168 1169 1168 1170 + 1171 1172 1171 1173 1174 1175 1174 1176 + 1177 1178 1177 1179 1180 1181 1180 1182 + 1183 1184 1183 1185 1186 1187 1186 1188 + 1189 1190 1189 1191 1192 1193 1192 1194 + 1195 1196 1195 1197 1198 1199 1198 1200 + 1201 1202 1201 1203 1204 1205 1204 1206 + 1207 1208 1207 1209 1210 1211 1210 1212 + 1213 1214 1213 1215 1216 1217 1216 1218 + 1219 1220 1219 1221 1222 1223 1222 1224 + 1225 1226 1225 1227 1228 1229 1228 1230 + 1231 1232 1231 1233 1234 1235 1234 1236 + 1237 1238 1237 1239 1240 1241 1240 1242 + 1243 1244 1243 1245 1246 1247 1246 1248 + 1249 1250 1249 1251 1252 1253 1252 1254 + 1255 1256 1255 1257 1258 1259 1258 1260 + 1261 1262 1261 1263 1264 1265 1264 1266 + 1267 1268 1267 1269 1270 1271 1270 1272 + 1273 1274 1273 1275 1276 1277 1276 1278 + 1279 1280 1279 1281 1282 1283 1282 1284 + 1285 1286 1285 1287 1288 1289 1288 1290 + 1291 1292 1291 1293 1294 1295 1294 1296 + 1297 1298 1297 1299 1300 1301 1300 1302 + 1303 1304 1303 1305 1306 1307 1306 1308 + 1309 1310 1309 1311 1312 1313 1312 1314 + 1315 1316 1315 1317 1318 1319 1318 1320 + 1321 1322 1321 1323 1324 1325 1324 1326 + 1327 1328 1327 1329 1330 1331 1330 1332 + 1333 1334 1333 1335 1336 1337 1336 1338 + 1339 1340 1339 1341 1342 1343 1342 1344 + 1345 1346 1345 1347 1348 1349 1348 1350 + 1351 1352 1351 1353 1354 1355 1354 1356 + 1357 1358 1357 1359 1360 1361 1360 1362 + 1363 1364 1363 1365 1366 1367 1366 1368 + 1369 1370 1369 1371 1372 1373 1372 1374 + 1375 1376 1375 1377 1378 1379 1378 1380 + 1381 1382 1381 1383 1384 1385 1384 1386 + 1387 1388 1387 1389 1390 1391 1390 1392 + 1393 1394 1393 1395 1396 1397 1396 1398 + 1399 1400 1399 1401 1402 1403 1402 1404 + 1405 1406 1405 1407 1408 1409 1408 1410 + 1411 1412 1411 1413 1414 1415 1414 1416 + 1417 1418 1417 1419 1420 1421 1420 1422 + 1423 1424 1423 1425 1426 1427 1426 1428 + 1429 1430 1429 1431 1432 1433 1432 1434 + 1435 1436 1435 1437 1438 1439 1438 1440 + 1441 1442 1441 1443 1444 1445 1444 1446 + 1447 1448 1447 1449 1450 1451 1450 1452 + 1453 1454 1453 1455 1456 1457 1456 1458 + 1459 1460 1459 1461 1462 1463 1462 1464 + 1465 1466 1465 1467 1468 1469 1468 1470 + 1471 1472 1471 1473 1474 1475 1474 1476 + 1477 1478 1477 1479 1480 1481 1480 1482 + 1483 1484 1483 1485 1486 1487 1486 1488 + 1489 1490 1489 1491 1492 1493 1492 1494 + 1495 1496 1495 1497 1498 1499 1498 1500 + 1501 1502 1501 1503 1501 1519 1501 1522 + 1502 1504 1502 1505 1502 1520 1504 1506 + 1504 1507 1506 1508 1506 1509 1508 1510 + 1508 1511 1508 1512 1510 1513 1510 1514 + 1510 1515 1511 1516 1511 1517 1511 1518 + 1521 1522 1521 1523 1521 1538 1521 1541 + 1522 1524 1522 1539 1524 1525 1524 1526 + 1525 1527 1525 1528 1527 1529 1527 1530 + 1527 1531 1529 1532 1529 1533 1529 1534 + 1530 1535 1530 1536 1530 1537 1540 1541 + 1540 1542 1540 1557 1540 1560 1541 1543 + 1541 1558 1543 1544 1543 1545 1544 1546 + 1544 1547 1546 1548 1546 1549 1546 1550 + 1548 1551 1548 1552 1548 1553 1549 1554 + 1549 1555 1549 1556 1559 1560 1559 1561 + 1559 1576 1559 1579 1560 1562 1560 1577 + 1562 1563 1562 1564 1563 1565 1563 1566 + 1565 1567 1565 1568 1565 1569 1567 1570 + 1567 1571 1567 1572 1568 1573 1568 1574 + 1568 1575 1578 1579 1578 1580 1578 1595 + 1578 1598 1579 1581 1579 1596 1581 1582 + 1581 1583 1582 1584 1582 1585 1584 1586 + 1584 1587 1584 1588 1586 1589 1586 1590 + 1586 1591 1587 1592 1587 1593 1587 1594 + 1597 1598 1597 1599 1597 1614 1597 1617 + 1598 1600 1598 1615 1600 1601 1600 1602 + 1601 1603 1601 1604 1603 1605 1603 1606 + 1603 1607 1605 1608 1605 1609 1605 1610 + 1606 1611 1606 1612 1606 1613 1616 1617 + 1616 1618 1616 1633 1616 1636 1617 1619 + 1617 1634 1619 1620 1619 1621 1620 1622 + 1620 1623 1622 1624 1622 1625 1622 1626 + 1624 1627 1624 1628 1624 1629 1625 1630 + 1625 1631 1625 1632 1635 1636 1635 1637 + 1635 1652 1635 1655 1636 1638 1636 1653 + 1638 1639 1638 1640 1639 1641 1639 1642 + 1641 1643 1641 1644 1641 1645 1643 1646 + 1643 1647 1643 1648 1644 1649 1644 1650 + 1644 1651 1654 1655 1654 1656 1654 1671 + 1654 1674 1655 1657 1655 1672 1657 1658 + 1657 1659 1658 1660 1658 1661 1660 1662 + 1660 1663 1660 1664 1662 1665 1662 1666 + 1662 1667 1663 1668 1663 1669 1663 1670 + 1673 1674 1673 1675 1673 1676 1673 1691 + 1674 1677 1674 1692 1677 1678 1677 1679 + 1678 1680 1678 1681 1680 1682 1680 1683 + 1680 1684 1682 1685 1682 1686 1682 1687 + 1683 1688 1683 1689 1683 1690 + + 860 !NTHETA: angles + 1502 1504 1507 1522 1524 1526 1541 1543 1545 + 1560 1562 1564 1579 1581 1583 1598 1600 1602 + 1617 1619 1621 1636 1638 1640 1655 1657 1659 + 1674 1677 1679 1502 1504 1506 1522 1524 1525 + 1541 1543 1544 1560 1562 1563 1579 1581 1582 + 1598 1600 1601 1617 1619 1620 1636 1638 1639 + 1655 1657 1658 1674 1677 1678 1506 1504 1507 + 1525 1524 1526 1544 1543 1545 1563 1562 1564 + 1582 1581 1583 1601 1600 1602 1620 1619 1621 + 1639 1638 1640 1658 1657 1659 1678 1677 1679 + 1501 1522 1521 1521 1541 1540 1540 1560 1559 + 1559 1579 1578 1578 1598 1597 1597 1617 1616 + 1616 1636 1635 1635 1655 1654 1502 1501 1522 + 1510 1508 1511 1529 1527 1530 1548 1546 1549 + 1567 1565 1568 1586 1584 1587 1605 1603 1606 + 1624 1622 1625 1643 1641 1644 1662 1660 1663 + 1682 1680 1683 1522 1521 1541 1541 1540 1560 + 1560 1559 1579 1579 1578 1598 1598 1597 1617 + 1617 1616 1636 1636 1635 1655 1655 1654 1674 + 1654 1674 1673 1501 1502 1504 1501 1522 1524 + 1521 1522 1524 1521 1541 1543 1540 1541 1543 + 1540 1560 1562 1559 1560 1562 1559 1579 1581 + 1578 1579 1581 1578 1598 1600 1597 1598 1600 + 1597 1617 1619 1616 1617 1619 1616 1636 1638 + 1635 1636 1638 1635 1655 1657 1654 1655 1657 + 1654 1674 1677 1673 1674 1677 1506 1508 1510 + 1506 1508 1511 1525 1527 1529 1525 1527 1530 + 1544 1546 1548 1544 1546 1549 1563 1565 1567 + 1563 1565 1568 1582 1584 1586 1582 1584 1587 + 1601 1603 1605 1601 1603 1606 1620 1622 1624 + 1620 1622 1625 1639 1641 1643 1639 1641 1644 + 1658 1660 1662 1658 1660 1663 1678 1680 1682 + 1678 1680 1683 1503 1501 1519 1505 1502 1520 + 1523 1521 1538 1542 1540 1557 1561 1559 1576 + 1580 1578 1595 1599 1597 1614 1618 1616 1633 + 1637 1635 1652 1656 1654 1671 1513 1510 1514 + 1513 1510 1515 1514 1510 1515 1516 1511 1517 + 1516 1511 1518 1517 1511 1518 1532 1529 1533 + 1532 1529 1534 1533 1529 1534 1535 1530 1536 + 1535 1530 1537 1536 1530 1537 1551 1548 1552 + 1551 1548 1553 1552 1548 1553 1554 1549 1555 + 1554 1549 1556 1555 1549 1556 1570 1567 1571 + 1570 1567 1572 1571 1567 1572 1573 1568 1574 + 1573 1568 1575 1574 1568 1575 1589 1586 1590 + 1589 1586 1591 1590 1586 1591 1592 1587 1593 + 1592 1587 1594 1593 1587 1594 1608 1605 1609 + 1608 1605 1610 1609 1605 1610 1611 1606 1612 + 1611 1606 1613 1612 1606 1613 1627 1624 1628 + 1627 1624 1629 1628 1624 1629 1630 1625 1631 + 1630 1625 1632 1631 1625 1632 1646 1643 1647 + 1646 1643 1648 1647 1643 1648 1649 1644 1650 + 1649 1644 1651 1650 1644 1651 1665 1662 1666 + 1665 1662 1667 1666 1662 1667 1668 1663 1669 + 1668 1663 1670 1669 1663 1670 1675 1673 1676 + 1675 1673 1691 1676 1673 1691 1685 1682 1686 + 1685 1682 1687 1686 1682 1687 1688 1683 1689 + 1688 1683 1690 1689 1683 1690 1504 1502 1505 + 1504 1502 1520 1524 1522 1539 1543 1541 1558 + 1562 1560 1577 1581 1579 1596 1600 1598 1615 + 1619 1617 1634 1638 1636 1653 1657 1655 1672 + 1677 1674 1692 1506 1508 1512 1525 1527 1531 + 1544 1546 1550 1563 1565 1569 1582 1584 1588 + 1601 1603 1607 1620 1622 1626 1639 1641 1645 + 1658 1660 1664 1678 1680 1684 1501 1502 1505 + 1501 1502 1520 1502 1501 1503 1502 1501 1519 + 1501 1522 1539 1521 1522 1539 1521 1541 1558 + 1540 1541 1558 1540 1560 1577 1559 1560 1577 + 1559 1579 1596 1578 1579 1596 1578 1598 1615 + 1597 1598 1615 1597 1617 1634 1616 1617 1634 + 1616 1636 1653 1635 1636 1653 1635 1655 1672 + 1654 1655 1672 1654 1674 1692 1508 1510 1513 + 1508 1510 1514 1508 1510 1515 1508 1511 1516 + 1508 1511 1517 1508 1511 1518 1527 1529 1532 + 1527 1529 1533 1527 1529 1534 1527 1530 1535 + 1527 1530 1536 1527 1530 1537 1546 1548 1551 + 1546 1548 1552 1546 1548 1553 1546 1549 1554 + 1546 1549 1555 1546 1549 1556 1565 1567 1570 + 1565 1567 1571 1565 1567 1572 1565 1568 1573 + 1565 1568 1574 1565 1568 1575 1584 1586 1589 + 1584 1586 1590 1584 1586 1591 1584 1587 1592 + 1584 1587 1593 1584 1587 1594 1603 1605 1608 + 1603 1605 1609 1603 1605 1610 1603 1606 1611 + 1603 1606 1612 1603 1606 1613 1622 1624 1627 + 1622 1624 1628 1622 1624 1629 1622 1625 1630 + 1622 1625 1631 1622 1625 1632 1641 1643 1646 + 1641 1643 1647 1641 1643 1648 1641 1644 1649 + 1641 1644 1650 1641 1644 1651 1660 1662 1665 + 1660 1662 1666 1660 1662 1667 1660 1663 1668 + 1660 1663 1669 1660 1663 1670 1680 1682 1685 + 1680 1682 1686 1680 1682 1687 1680 1683 1688 + 1680 1683 1689 1680 1683 1690 1510 1508 1512 + 1511 1508 1512 1529 1527 1531 1530 1527 1531 + 1548 1546 1550 1549 1546 1550 1567 1565 1569 + 1568 1565 1569 1586 1584 1588 1587 1584 1588 + 1605 1603 1607 1606 1603 1607 1624 1622 1626 + 1625 1622 1626 1643 1641 1645 1644 1641 1645 + 1662 1660 1664 1663 1660 1664 1682 1680 1684 + 1683 1680 1684 1503 1501 1522 1519 1501 1522 + 1522 1521 1523 1522 1521 1538 1523 1521 1541 + 1538 1521 1541 1541 1540 1542 1541 1540 1557 + 1542 1540 1560 1557 1540 1560 1560 1559 1561 + 1560 1559 1576 1561 1559 1579 1576 1559 1579 + 1579 1578 1580 1579 1578 1595 1580 1578 1598 + 1595 1578 1598 1598 1597 1599 1598 1597 1614 + 1599 1597 1617 1614 1597 1617 1617 1616 1618 + 1617 1616 1633 1618 1616 1636 1633 1616 1636 + 1636 1635 1637 1636 1635 1652 1637 1635 1655 + 1652 1635 1655 1655 1654 1656 1655 1654 1671 + 1656 1654 1674 1671 1654 1674 1673 1674 1692 + 1674 1673 1675 1674 1673 1676 1674 1673 1691 + 1504 1506 1508 1524 1525 1527 1543 1544 1546 + 1562 1563 1565 1581 1582 1584 1600 1601 1603 + 1619 1620 1622 1638 1639 1641 1657 1658 1660 + 1677 1678 1680 1504 1506 1509 1524 1525 1528 + 1543 1544 1547 1562 1563 1566 1581 1582 1585 + 1600 1601 1604 1619 1620 1623 1638 1639 1642 + 1657 1658 1661 1677 1678 1681 1508 1506 1509 + 1527 1525 1528 1546 1544 1547 1565 1563 1566 + 1584 1582 1585 1603 1601 1604 1622 1620 1623 + 1641 1639 1642 1660 1658 1661 1680 1678 1681 + 2 1 3 5 4 6 8 7 9 + 11 10 12 14 13 15 17 16 18 + 20 19 21 23 22 24 26 25 27 + 29 28 30 32 31 33 35 34 36 + 38 37 39 41 40 42 44 43 45 + 47 46 48 50 49 51 53 52 54 + 56 55 57 59 58 60 62 61 63 + 65 64 66 68 67 69 71 70 72 + 74 73 75 77 76 78 80 79 81 + 83 82 84 86 85 87 89 88 90 + 92 91 93 95 94 96 98 97 99 + 101 100 102 104 103 105 107 106 108 + 110 109 111 113 112 114 116 115 117 + 119 118 120 122 121 123 125 124 126 + 128 127 129 131 130 132 134 133 135 + 137 136 138 140 139 141 143 142 144 + 146 145 147 149 148 150 152 151 153 + 155 154 156 158 157 159 161 160 162 + 164 163 165 167 166 168 170 169 171 + 173 172 174 176 175 177 179 178 180 + 182 181 183 185 184 186 188 187 189 + 191 190 192 194 193 195 197 196 198 + 200 199 201 203 202 204 206 205 207 + 209 208 210 212 211 213 215 214 216 + 218 217 219 221 220 222 224 223 225 + 227 226 228 230 229 231 233 232 234 + 236 235 237 239 238 240 242 241 243 + 245 244 246 248 247 249 251 250 252 + 254 253 255 257 256 258 260 259 261 + 263 262 264 266 265 267 269 268 270 + 272 271 273 275 274 276 278 277 279 + 281 280 282 284 283 285 287 286 288 + 290 289 291 293 292 294 296 295 297 + 299 298 300 302 301 303 305 304 306 + 308 307 309 311 310 312 314 313 315 + 317 316 318 320 319 321 323 322 324 + 326 325 327 329 328 330 332 331 333 + 335 334 336 338 337 339 341 340 342 + 344 343 345 347 346 348 350 349 351 + 353 352 354 356 355 357 359 358 360 + 362 361 363 365 364 366 368 367 369 + 371 370 372 374 373 375 377 376 378 + 380 379 381 383 382 384 386 385 387 + 389 388 390 392 391 393 395 394 396 + 398 397 399 401 400 402 404 403 405 + 407 406 408 410 409 411 413 412 414 + 416 415 417 419 418 420 422 421 423 + 425 424 426 428 427 429 431 430 432 + 434 433 435 437 436 438 440 439 441 + 443 442 444 446 445 447 449 448 450 + 452 451 453 455 454 456 458 457 459 + 461 460 462 464 463 465 467 466 468 + 470 469 471 473 472 474 476 475 477 + 479 478 480 482 481 483 485 484 486 + 488 487 489 491 490 492 494 493 495 + 497 496 498 500 499 501 503 502 504 + 506 505 507 509 508 510 512 511 513 + 515 514 516 518 517 519 521 520 522 + 524 523 525 527 526 528 530 529 531 + 533 532 534 536 535 537 539 538 540 + 542 541 543 545 544 546 548 547 549 + 551 550 552 554 553 555 557 556 558 + 560 559 561 563 562 564 566 565 567 + 569 568 570 572 571 573 575 574 576 + 578 577 579 581 580 582 584 583 585 + 587 586 588 590 589 591 593 592 594 + 596 595 597 599 598 600 602 601 603 + 605 604 606 608 607 609 611 610 612 + 614 613 615 617 616 618 620 619 621 + 623 622 624 626 625 627 629 628 630 + 632 631 633 635 634 636 638 637 639 + 641 640 642 644 643 645 647 646 648 + 650 649 651 653 652 654 656 655 657 + 659 658 660 662 661 663 665 664 666 + 668 667 669 671 670 672 674 673 675 + 677 676 678 680 679 681 683 682 684 + 686 685 687 689 688 690 692 691 693 + 695 694 696 698 697 699 701 700 702 + 704 703 705 707 706 708 710 709 711 + 713 712 714 716 715 717 719 718 720 + 722 721 723 725 724 726 728 727 729 + 731 730 732 734 733 735 737 736 738 + 740 739 741 743 742 744 746 745 747 + 749 748 750 752 751 753 755 754 756 + 758 757 759 761 760 762 764 763 765 + 767 766 768 770 769 771 773 772 774 + 776 775 777 779 778 780 782 781 783 + 785 784 786 788 787 789 791 790 792 + 794 793 795 797 796 798 800 799 801 + 803 802 804 806 805 807 809 808 810 + 812 811 813 815 814 816 818 817 819 + 821 820 822 824 823 825 827 826 828 + 830 829 831 833 832 834 836 835 837 + 839 838 840 842 841 843 845 844 846 + 848 847 849 851 850 852 854 853 855 + 857 856 858 860 859 861 863 862 864 + 866 865 867 869 868 870 872 871 873 + 875 874 876 878 877 879 881 880 882 + 884 883 885 887 886 888 890 889 891 + 893 892 894 896 895 897 899 898 900 + 902 901 903 905 904 906 908 907 909 + 911 910 912 914 913 915 917 916 918 + 920 919 921 923 922 924 926 925 927 + 929 928 930 932 931 933 935 934 936 + 938 937 939 941 940 942 944 943 945 + 947 946 948 950 949 951 953 952 954 + 956 955 957 959 958 960 962 961 963 + 965 964 966 968 967 969 971 970 972 + 974 973 975 977 976 978 980 979 981 + 983 982 984 986 985 987 989 988 990 + 992 991 993 995 994 996 998 997 999 + 1001 1000 1002 1004 1003 1005 1007 1006 1008 + 1010 1009 1011 1013 1012 1014 1016 1015 1017 + 1019 1018 1020 1022 1021 1023 1025 1024 1026 + 1028 1027 1029 1031 1030 1032 1034 1033 1035 + 1037 1036 1038 1040 1039 1041 1043 1042 1044 + 1046 1045 1047 1049 1048 1050 1052 1051 1053 + 1055 1054 1056 1058 1057 1059 1061 1060 1062 + 1064 1063 1065 1067 1066 1068 1070 1069 1071 + 1073 1072 1074 1076 1075 1077 1079 1078 1080 + 1082 1081 1083 1085 1084 1086 1088 1087 1089 + 1091 1090 1092 1094 1093 1095 1097 1096 1098 + 1100 1099 1101 1103 1102 1104 1106 1105 1107 + 1109 1108 1110 1112 1111 1113 1115 1114 1116 + 1118 1117 1119 1121 1120 1122 1124 1123 1125 + 1127 1126 1128 1130 1129 1131 1133 1132 1134 + 1136 1135 1137 1139 1138 1140 1142 1141 1143 + 1145 1144 1146 1148 1147 1149 1151 1150 1152 + 1154 1153 1155 1157 1156 1158 1160 1159 1161 + 1163 1162 1164 1166 1165 1167 1169 1168 1170 + 1172 1171 1173 1175 1174 1176 1178 1177 1179 + 1181 1180 1182 1184 1183 1185 1187 1186 1188 + 1190 1189 1191 1193 1192 1194 1196 1195 1197 + 1199 1198 1200 1202 1201 1203 1205 1204 1206 + 1208 1207 1209 1211 1210 1212 1214 1213 1215 + 1217 1216 1218 1220 1219 1221 1223 1222 1224 + 1226 1225 1227 1229 1228 1230 1232 1231 1233 + 1235 1234 1236 1238 1237 1239 1241 1240 1242 + 1244 1243 1245 1247 1246 1248 1250 1249 1251 + 1253 1252 1254 1256 1255 1257 1259 1258 1260 + 1262 1261 1263 1265 1264 1266 1268 1267 1269 + 1271 1270 1272 1274 1273 1275 1277 1276 1278 + 1280 1279 1281 1283 1282 1284 1286 1285 1287 + 1289 1288 1290 1292 1291 1293 1295 1294 1296 + 1298 1297 1299 1301 1300 1302 1304 1303 1305 + 1307 1306 1308 1310 1309 1311 1313 1312 1314 + 1316 1315 1317 1319 1318 1320 1322 1321 1323 + 1325 1324 1326 1328 1327 1329 1331 1330 1332 + 1334 1333 1335 1337 1336 1338 1340 1339 1341 + 1343 1342 1344 1346 1345 1347 1349 1348 1350 + 1352 1351 1353 1355 1354 1356 1358 1357 1359 + 1361 1360 1362 1364 1363 1365 1367 1366 1368 + 1370 1369 1371 1373 1372 1374 1376 1375 1377 + 1379 1378 1380 1382 1381 1383 1385 1384 1386 + 1388 1387 1389 1391 1390 1392 1394 1393 1395 + 1397 1396 1398 1400 1399 1401 1403 1402 1404 + 1406 1405 1407 1409 1408 1410 1412 1411 1413 + 1415 1414 1416 1418 1417 1419 1421 1420 1422 + 1424 1423 1425 1427 1426 1428 1430 1429 1431 + 1433 1432 1434 1436 1435 1437 1439 1438 1440 + 1442 1441 1443 1445 1444 1446 1448 1447 1449 + 1451 1450 1452 1454 1453 1455 1457 1456 1458 + 1460 1459 1461 1463 1462 1464 1466 1465 1467 + 1469 1468 1470 1472 1471 1473 1475 1474 1476 + 1478 1477 1479 1481 1480 1482 1484 1483 1485 + 1487 1486 1488 1490 1489 1491 1493 1492 1494 + 1496 1495 1497 1499 1498 1500 + + 511 !NPHI: dihedrals + 1501 1502 1504 1507 1501 1522 1524 1526 + 1521 1522 1524 1526 1521 1541 1543 1545 + 1540 1541 1543 1545 1540 1560 1562 1564 + 1559 1560 1562 1564 1559 1579 1581 1583 + 1578 1579 1581 1583 1578 1598 1600 1602 + 1597 1598 1600 1602 1597 1617 1619 1621 + 1616 1617 1619 1621 1616 1636 1638 1640 + 1635 1636 1638 1640 1635 1655 1657 1659 + 1654 1655 1657 1659 1654 1674 1677 1679 + 1673 1674 1677 1679 1505 1502 1504 1507 + 1520 1502 1504 1507 1539 1522 1524 1526 + 1558 1541 1543 1545 1577 1560 1562 1564 + 1596 1579 1581 1583 1615 1598 1600 1602 + 1634 1617 1619 1621 1653 1636 1638 1640 + 1672 1655 1657 1659 1692 1674 1677 1679 + 1501 1502 1504 1506 1501 1522 1524 1525 + 1521 1522 1524 1525 1521 1541 1543 1544 + 1540 1541 1543 1544 1540 1560 1562 1563 + 1559 1560 1562 1563 1559 1579 1581 1582 + 1578 1579 1581 1582 1578 1598 1600 1601 + 1597 1598 1600 1601 1597 1617 1619 1620 + 1616 1617 1619 1620 1616 1636 1638 1639 + 1635 1636 1638 1639 1635 1655 1657 1658 + 1654 1655 1657 1658 1654 1674 1677 1678 + 1673 1674 1677 1678 1505 1502 1504 1506 + 1520 1502 1504 1506 1539 1522 1524 1525 + 1558 1541 1543 1544 1577 1560 1562 1563 + 1596 1579 1581 1582 1615 1598 1600 1601 + 1634 1617 1619 1620 1653 1636 1638 1639 + 1672 1655 1657 1658 1692 1674 1677 1678 + 1507 1504 1506 1508 1526 1524 1525 1527 + 1545 1543 1544 1546 1564 1562 1563 1565 + 1583 1581 1582 1584 1602 1600 1601 1603 + 1621 1619 1620 1622 1640 1638 1639 1641 + 1659 1657 1658 1660 1679 1677 1678 1680 + 1507 1504 1506 1509 1526 1524 1525 1528 + 1545 1543 1544 1547 1564 1562 1563 1566 + 1583 1581 1582 1585 1602 1600 1601 1604 + 1621 1619 1620 1623 1640 1638 1639 1642 + 1659 1657 1658 1661 1679 1677 1678 1681 + 1502 1504 1506 1508 1522 1524 1525 1527 + 1541 1543 1544 1546 1560 1562 1563 1565 + 1579 1581 1582 1584 1598 1600 1601 1603 + 1617 1619 1620 1622 1636 1638 1639 1641 + 1655 1657 1658 1660 1674 1677 1678 1680 + 1502 1504 1506 1509 1522 1524 1525 1528 + 1541 1543 1544 1547 1560 1562 1563 1566 + 1579 1581 1582 1585 1598 1600 1601 1604 + 1617 1619 1620 1623 1636 1638 1639 1642 + 1655 1657 1658 1661 1674 1677 1678 1681 + 1522 1501 1502 1504 1502 1501 1522 1524 + 1541 1521 1522 1524 1522 1521 1541 1543 + 1560 1540 1541 1543 1541 1540 1560 1562 + 1579 1559 1560 1562 1560 1559 1579 1581 + 1598 1578 1579 1581 1579 1578 1598 1600 + 1617 1597 1598 1600 1598 1597 1617 1619 + 1636 1616 1617 1619 1617 1616 1636 1638 + 1655 1635 1636 1638 1636 1635 1655 1657 + 1674 1654 1655 1657 1655 1654 1674 1677 + 1503 1501 1502 1504 1519 1501 1502 1504 + 1503 1501 1522 1524 1519 1501 1522 1524 + 1523 1521 1522 1524 1538 1521 1522 1524 + 1523 1521 1541 1543 1538 1521 1541 1543 + 1542 1540 1541 1543 1557 1540 1541 1543 + 1542 1540 1560 1562 1557 1540 1560 1562 + 1561 1559 1560 1562 1576 1559 1560 1562 + 1561 1559 1579 1581 1576 1559 1579 1581 + 1580 1578 1579 1581 1595 1578 1579 1581 + 1580 1578 1598 1600 1595 1578 1598 1600 + 1599 1597 1598 1600 1614 1597 1598 1600 + 1599 1597 1617 1619 1614 1597 1617 1619 + 1618 1616 1617 1619 1633 1616 1617 1619 + 1618 1616 1636 1638 1633 1616 1636 1638 + 1637 1635 1636 1638 1652 1635 1636 1638 + 1637 1635 1655 1657 1652 1635 1655 1657 + 1656 1654 1655 1657 1671 1654 1655 1657 + 1656 1654 1674 1677 1671 1654 1674 1677 + 1675 1673 1674 1677 1676 1673 1674 1677 + 1691 1673 1674 1677 1541 1521 1522 1501 + 1560 1540 1541 1521 1522 1521 1541 1540 + 1579 1559 1560 1540 1541 1540 1560 1559 + 1598 1578 1579 1559 1560 1559 1579 1578 + 1617 1597 1598 1578 1579 1578 1598 1597 + 1636 1616 1617 1597 1598 1597 1617 1616 + 1655 1635 1636 1616 1617 1616 1636 1635 + 1674 1654 1655 1635 1636 1635 1655 1654 + 1502 1501 1522 1521 1655 1654 1674 1673 + 1523 1521 1522 1501 1538 1521 1522 1501 + 1503 1501 1522 1521 1519 1501 1522 1521 + 1542 1540 1541 1521 1557 1540 1541 1521 + 1523 1521 1541 1540 1538 1521 1541 1540 + 1561 1559 1560 1540 1576 1559 1560 1540 + 1542 1540 1560 1559 1557 1540 1560 1559 + 1580 1578 1579 1559 1595 1578 1579 1559 + 1561 1559 1579 1578 1576 1559 1579 1578 + 1599 1597 1598 1578 1614 1597 1598 1578 + 1580 1578 1598 1597 1595 1578 1598 1597 + 1618 1616 1617 1597 1633 1616 1617 1597 + 1599 1597 1617 1616 1614 1597 1617 1616 + 1637 1635 1636 1616 1652 1635 1636 1616 + 1618 1616 1636 1635 1633 1616 1636 1635 + 1656 1654 1655 1635 1671 1654 1655 1635 + 1637 1635 1655 1654 1652 1635 1655 1654 + 1502 1501 1522 1539 1510 1508 1511 1516 + 1510 1508 1511 1517 1510 1508 1511 1518 + 1511 1508 1510 1513 1511 1508 1510 1514 + 1511 1508 1510 1515 1529 1527 1530 1535 + 1529 1527 1530 1536 1529 1527 1530 1537 + 1530 1527 1529 1532 1530 1527 1529 1533 + 1530 1527 1529 1534 1548 1546 1549 1554 + 1548 1546 1549 1555 1548 1546 1549 1556 + 1549 1546 1548 1551 1549 1546 1548 1552 + 1549 1546 1548 1553 1567 1565 1568 1573 + 1567 1565 1568 1574 1567 1565 1568 1575 + 1568 1565 1567 1570 1568 1565 1567 1571 + 1568 1565 1567 1572 1586 1584 1587 1592 + 1586 1584 1587 1593 1586 1584 1587 1594 + 1587 1584 1586 1589 1587 1584 1586 1590 + 1587 1584 1586 1591 1605 1603 1606 1611 + 1605 1603 1606 1612 1605 1603 1606 1613 + 1606 1603 1605 1608 1606 1603 1605 1609 + 1606 1603 1605 1610 1624 1622 1625 1630 + 1624 1622 1625 1631 1624 1622 1625 1632 + 1625 1622 1624 1627 1625 1622 1624 1628 + 1625 1622 1624 1629 1643 1641 1644 1649 + 1643 1641 1644 1650 1643 1641 1644 1651 + 1644 1641 1643 1646 1644 1641 1643 1647 + 1644 1641 1643 1648 1662 1660 1663 1668 + 1662 1660 1663 1669 1662 1660 1663 1670 + 1663 1660 1662 1665 1663 1660 1662 1666 + 1663 1660 1662 1667 1682 1680 1683 1688 + 1682 1680 1683 1689 1682 1680 1683 1690 + 1683 1680 1682 1685 1683 1680 1682 1686 + 1683 1680 1682 1687 1522 1501 1502 1505 + 1522 1501 1502 1520 1522 1521 1541 1558 + 1541 1521 1522 1539 1541 1540 1560 1577 + 1560 1540 1541 1558 1560 1559 1579 1596 + 1579 1559 1560 1577 1579 1578 1598 1615 + 1598 1578 1579 1596 1598 1597 1617 1634 + 1617 1597 1598 1615 1617 1616 1636 1653 + 1636 1616 1617 1634 1636 1635 1655 1672 + 1655 1635 1636 1653 1655 1654 1674 1692 + 1674 1654 1655 1672 1675 1673 1674 1654 + 1676 1673 1674 1654 1691 1673 1674 1654 + 1656 1654 1674 1673 1671 1654 1674 1673 + 1506 1508 1510 1513 1506 1508 1510 1514 + 1506 1508 1510 1515 1506 1508 1511 1516 + 1506 1508 1511 1517 1506 1508 1511 1518 + 1525 1527 1529 1532 1525 1527 1529 1533 + 1525 1527 1529 1534 1525 1527 1530 1535 + 1525 1527 1530 1536 1525 1527 1530 1537 + 1544 1546 1548 1551 1544 1546 1548 1552 + 1544 1546 1548 1553 1544 1546 1549 1554 + 1544 1546 1549 1555 1544 1546 1549 1556 + 1563 1565 1567 1570 1563 1565 1567 1571 + 1563 1565 1567 1572 1563 1565 1568 1573 + 1563 1565 1568 1574 1563 1565 1568 1575 + 1582 1584 1586 1589 1582 1584 1586 1590 + 1582 1584 1586 1591 1582 1584 1587 1592 + 1582 1584 1587 1593 1582 1584 1587 1594 + 1601 1603 1605 1608 1601 1603 1605 1609 + 1601 1603 1605 1610 1601 1603 1606 1611 + 1601 1603 1606 1612 1601 1603 1606 1613 + 1620 1622 1624 1627 1620 1622 1624 1628 + 1620 1622 1624 1629 1620 1622 1625 1630 + 1620 1622 1625 1631 1620 1622 1625 1632 + 1639 1641 1643 1646 1639 1641 1643 1647 + 1639 1641 1643 1648 1639 1641 1644 1649 + 1639 1641 1644 1650 1639 1641 1644 1651 + 1658 1660 1662 1665 1658 1660 1662 1666 + 1658 1660 1662 1667 1658 1660 1663 1668 + 1658 1660 1663 1669 1658 1660 1663 1670 + 1678 1680 1682 1685 1678 1680 1682 1686 + 1678 1680 1682 1687 1678 1680 1683 1688 + 1678 1680 1683 1689 1678 1680 1683 1690 + 1503 1501 1502 1505 1503 1501 1502 1520 + 1519 1501 1502 1505 1519 1501 1502 1520 + 1503 1501 1522 1539 1519 1501 1522 1539 + 1523 1521 1522 1539 1523 1521 1541 1558 + 1538 1521 1522 1539 1538 1521 1541 1558 + 1542 1540 1541 1558 1542 1540 1560 1577 + 1557 1540 1541 1558 1557 1540 1560 1577 + 1561 1559 1560 1577 1561 1559 1579 1596 + 1576 1559 1560 1577 1576 1559 1579 1596 + 1580 1578 1579 1596 1580 1578 1598 1615 + 1595 1578 1579 1596 1595 1578 1598 1615 + 1599 1597 1598 1615 1599 1597 1617 1634 + 1614 1597 1598 1615 1614 1597 1617 1634 + 1618 1616 1617 1634 1618 1616 1636 1653 + 1633 1616 1617 1634 1633 1616 1636 1653 + 1637 1635 1636 1653 1637 1635 1655 1672 + 1652 1635 1636 1653 1652 1635 1655 1672 + 1656 1654 1655 1672 1656 1654 1674 1692 + 1671 1654 1655 1672 1671 1654 1674 1692 + 1512 1508 1510 1513 1512 1508 1510 1514 + 1512 1508 1510 1515 1512 1508 1511 1516 + 1512 1508 1511 1517 1512 1508 1511 1518 + 1531 1527 1529 1532 1531 1527 1529 1533 + 1531 1527 1529 1534 1531 1527 1530 1535 + 1531 1527 1530 1536 1531 1527 1530 1537 + 1550 1546 1548 1551 1550 1546 1548 1552 + 1550 1546 1548 1553 1550 1546 1549 1554 + 1550 1546 1549 1555 1550 1546 1549 1556 + 1569 1565 1567 1570 1569 1565 1567 1571 + 1569 1565 1567 1572 1569 1565 1568 1573 + 1569 1565 1568 1574 1569 1565 1568 1575 + 1588 1584 1586 1589 1588 1584 1586 1590 + 1588 1584 1586 1591 1588 1584 1587 1592 + 1588 1584 1587 1593 1588 1584 1587 1594 + 1607 1603 1605 1608 1607 1603 1605 1609 + 1607 1603 1605 1610 1607 1603 1606 1611 + 1607 1603 1606 1612 1607 1603 1606 1613 + 1626 1622 1624 1627 1626 1622 1624 1628 + 1626 1622 1624 1629 1626 1622 1625 1630 + 1626 1622 1625 1631 1626 1622 1625 1632 + 1645 1641 1643 1646 1645 1641 1643 1647 + 1645 1641 1643 1648 1645 1641 1644 1649 + 1645 1641 1644 1650 1645 1641 1644 1651 + 1664 1660 1662 1665 1664 1660 1662 1666 + 1664 1660 1662 1667 1664 1660 1663 1668 + 1664 1660 1663 1669 1664 1660 1663 1670 + 1684 1680 1682 1685 1684 1680 1682 1686 + 1684 1680 1682 1687 1684 1680 1683 1688 + 1684 1680 1683 1689 1684 1680 1683 1690 + 1675 1673 1674 1692 1676 1673 1674 1692 + 1691 1673 1674 1692 1504 1506 1508 1510 + 1504 1506 1508 1511 1524 1525 1527 1529 + 1524 1525 1527 1530 1543 1544 1546 1548 + 1543 1544 1546 1549 1562 1563 1565 1567 + 1562 1563 1565 1568 1581 1582 1584 1586 + 1581 1582 1584 1587 1600 1601 1603 1605 + 1600 1601 1603 1606 1619 1620 1622 1624 + 1619 1620 1622 1625 1638 1639 1641 1643 + 1638 1639 1641 1644 1657 1658 1660 1662 + 1657 1658 1660 1663 1677 1678 1680 1682 + 1677 1678 1680 1683 1509 1506 1508 1510 + 1509 1506 1508 1511 1528 1525 1527 1529 + 1528 1525 1527 1530 1547 1544 1546 1548 + 1547 1544 1546 1549 1566 1563 1565 1567 + 1566 1563 1565 1568 1585 1582 1584 1586 + 1585 1582 1584 1587 1604 1601 1603 1605 + 1604 1601 1603 1606 1623 1620 1622 1624 + 1623 1620 1622 1625 1642 1639 1641 1643 + 1642 1639 1641 1644 1661 1658 1660 1662 + 1661 1658 1660 1663 1681 1678 1680 1682 + 1681 1678 1680 1683 1504 1506 1508 1512 + 1524 1525 1527 1531 1543 1544 1546 1550 + 1562 1563 1565 1569 1581 1582 1584 1588 + 1600 1601 1603 1607 1619 1620 1622 1626 + 1638 1639 1641 1645 1657 1658 1660 1664 + 1677 1678 1680 1684 1509 1506 1508 1512 + 1528 1525 1527 1531 1547 1544 1546 1550 + 1566 1563 1565 1569 1585 1582 1584 1588 + 1604 1601 1603 1607 1623 1620 1622 1626 + 1642 1639 1641 1645 1661 1658 1660 1664 + 1681 1678 1680 1684 + + 50 !NIMPHI: impropers + 1507 1504 1506 1502 1506 1502 1504 1507 + 1526 1524 1525 1522 1545 1543 1544 1541 + 1564 1562 1563 1560 1583 1581 1582 1579 + 1602 1600 1601 1598 1621 1619 1620 1617 + 1640 1638 1639 1636 1659 1657 1658 1655 + 1679 1677 1678 1674 1525 1522 1524 1526 + 1544 1541 1543 1545 1563 1560 1562 1564 + 1582 1579 1581 1583 1601 1598 1600 1602 + 1620 1617 1619 1621 1639 1636 1638 1640 + 1658 1655 1657 1659 1678 1674 1677 1679 + 1509 1506 1508 1504 1528 1525 1527 1524 + 1547 1544 1546 1543 1566 1563 1565 1562 + 1585 1582 1584 1581 1604 1601 1603 1600 + 1623 1620 1622 1619 1642 1639 1641 1638 + 1661 1658 1660 1657 1681 1678 1680 1677 + 1508 1506 1509 1504 1527 1525 1528 1524 + 1546 1544 1547 1543 1565 1563 1566 1562 + 1584 1582 1585 1581 1603 1601 1604 1600 + 1622 1620 1623 1619 1641 1639 1642 1638 + 1660 1658 1661 1657 1680 1678 1681 1677 + 1508 1504 1506 1509 1527 1524 1525 1528 + 1546 1543 1544 1547 1565 1562 1563 1566 + 1584 1581 1582 1585 1603 1600 1601 1604 + 1622 1619 1620 1623 1641 1638 1639 1642 + 1660 1657 1658 1661 1680 1677 1678 1681 + + 0 !NDON: donors + + + 0 !NACC: acceptors + + + 0 !NNB + + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 + + 1 0 !NGRP + 0 0 0 + diff --git a/tools/moltemplate/tutorial-files/sample01.lt b/tools/moltemplate/tutorial-files/sample01.lt new file mode 100644 index 00000000000..fc5eb3ff5b8 --- /dev/null +++ b/tools/moltemplate/tutorial-files/sample01.lt @@ -0,0 +1,78 @@ +# Use the OPLS-AA force field for all species. +import /usr/local/moltemplate/moltemplate/force_fields/oplsaa.lt +import PolyNIPAM.lt + +# Define the SPC water and ions as in the OPLS-AA +Ca inherits OPLSAA { + write("Data Atoms"){ + $atom:a1 $mol:. @atom:354 0.0 0.00000 0.00000 0.000000 + } +} +Cl inherits OPLSAA { + write("Data Atoms"){ + $atom:a1 $mol:. @atom:344 0.0 0.00000 0.00000 0.000000 + } +} +SPC inherits OPLSAA { + write("Data Atoms"){ + $atom:O $mol:. @atom:76 0. 0.0000000 0.00000 0.000000 + $atom:H1 $mol:. @atom:77 0. 0.8164904 0.00000 0.5773590 + $atom:H2 $mol:. @atom:77 0. -0.8164904 0.00000 0.5773590 + } + write("Data Bond List") { + $bond:OH1 $atom:O $atom:H1 + $bond:OH2 $atom:O $atom:H2 + } +} + +# Create the sample. +wat=new SPC[500] +pol=new PolyNIPAM[1] +cat=new Ca[1] +ani=new Cl[2] + +# Periodic boundary conditions: +write_once("Data Boundary"){ + 0 26 xlo xhi + 0 26 ylo yhi + 0 26 zlo zhi +} + +# Define the input variables. +write_once("In Init"){ + # Input variables. + variable run string sample01 # output name + variable ts equal 2 # timestep + variable temp equal 298.15 # equilibrium temperature + variable p equal 1. # equilibrium pressure + variable equi equal 30000 # equilibration steps + + # PBC (set them before the creation of the box). + boundary p p p + neighbor 3 bin +} + +# Run an NVT simulation. +write_once("In Run"){ + # Set the output. + thermo 1000 + thermo_style custom step etotal evdwl ecoul elong ebond eangle edihed eimp pe ke temp press atoms vol density cpu + thermo_modify flush yes + compute pe1 all pe/atom pair + dump TRJ all custom 100 \$\{run\}.dump id xu yu zu c_pe1 + + # Minimise the input structure, just in case. + minimize .01 .001 1000 100000 + write_data \$\{run\}.min + + # Set the constrains. + group watergroup type @atom:76 @atom:77 + fix 0 watergroup shake 0.0001 10 0 b @bond:042_043 a @angle:043_042_043 + + # Short annealing. + timestep \$\{ts\} + fix 1 all nvt temp \$\{temp\} \$\{temp\} \$(100*dt) + velocity all create \$\{temp\} 315443 + run \$\{equi\} + unfix 1 +} diff --git a/tools/moltemplate/tutorial-files/solv_01.lt b/tools/moltemplate/tutorial-files/solv_01.lt new file mode 100644 index 00000000000..02816a90f7c --- /dev/null +++ b/tools/moltemplate/tutorial-files/solv_01.lt @@ -0,0 +1,61 @@ +# Import the force field. +import /usr/local/moltemplate/moltemplate/force_fields/oplsaa.lt +import formamide.lt # after oplsaa.lt, as it depends on it. + +# Create the input sample. +solv = new _FAM [5].move( 4.6, 0, 0) + [5].move( 0, 4.6, 0) + [5].move( 0, 0, 4.6) +solv[*][*][*].move(-11.5, -11.5, -11.5) + +# Set the simulation box. +write_once("Data Boundary") { + -11.5 11.5 xlo xhi + -11.5 11.5 ylo yhi + -11.5 11.5 zlo zhi +} + +# Create an input deck for LAMMPS. +write_once("In Init"){ + # Input variables. + variable run string solv_01 # output name + variable ts equal 1 # timestep + variable temp equal 300 # equilibrium temperature + variable p equal 1. # equilibrium pressure + variable d equal 1000 # output frequency + variable equi equal 5000 # Equilibration steps + variable prod equal 30000 # Production steps + + # PBC (set them before the creation of the box). + boundary p p p +} + +# Run an NPT simulation. +write_once("In Run"){ + # Derived variables. + variable tcouple equal \$\{ts\}*100 + variable pcouple equal \$\{ts\}*1000 + + # Output. + thermo \$d + thermo_style custom step etotal evdwl ecoul elong ebond eangle edihed eimp & + ke pe temp press vol density cpu + thermo_modify flush yes + + # Trajectory. + dump TRJ all dcd \$d \$\{run\}.dcd + dump_modify TRJ unwrap yes + + # Thermalisation and relaxation, NPT ensemble. + timestep \$\{ts\} + fix NPT all npt temp \$\{temp\} \$\{temp\} \$\{tcouple\} iso \$p \$p \$\{pcouple\} + velocity all create \$\{temp\} 858096 dist gaussian + # Short runs to update the PPPM settings as the box shinks. + run \$\{equi\} post no + run \$\{equi\} post no + run \$\{equi\} post no + run \$\{equi\} + # From now on, the density shouldn't change too much. + run \$\{prod\} + unfix NPT +}