tutorials/2-flowerMD-advanced.ipynb

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    "# Additional features and functionalities of flowerMD"
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    "## Overview:\n",
    "In this tutorial, we present additional features and functionalities within flowerMD, empowering users to customize their simulations according to their specific requirements. We will cover the following topics for flowerMD  modules:\n",
    "\n",
    "**1) Molecule**\n",
    "\n",
    "- Custom Molecule definition\n",
    "- Polymer and CoPolymer Builders\n",
    "  \n",
    "**2) ForceField**\n",
    "\n",
    "- Custom ForceFields (XML-based)\n",
    "- Custom HOOMD Forces\n",
    "\n",
    "**3) System**\n",
    "   \n",
    "- Custom assembly algorithms\n",
    "- Mixture of molecules\n",
    "- Reference values (auto scaling)\n",
    "\n",
    "**4) Simulation**\n",
    "- Simulation methods\n",
    "- Resuming a simulation\n",
    "\n"
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    "## 1. Molecule"
   ]
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    "### Custom Molecule definition"
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    "You can define custom molecules in a couple of different ways:\n",
    "\n",
    "1. Define molecules using their [SMILES](https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system) string representation.\n",
    "2. Utilize molecule files in formats such as `.mol` or `.sdf` to specify your custom molecules.\n",
    "3. Create molecules from an [`mBuild`](https://mbuild.mosdef.org/en/stable/) compound or a [`GMSO`](https://gmso.mosdef.org/en/stable/) topology.\n",
    "4. Customize molecules by creating a subclass of the `Molecule` class."
   ]
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    "import warnings\n",
    "\n",
    "warnings.filterwarnings(\"ignore\")"
   ]
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    "#### Option 1: Using the SMILES string of the molecule"
   ]
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      "/home/chris/miniforge3/envs/flowermd-dev/lib/python3.11/site-packages/mdtraj/formats/__init__.py:6: DeprecationWarning: 'xdrlib' is deprecated and slated for removal in Python 3.13\n",
      "  from .xtc import XTCTrajectoryFile\n",
      "/home/chris/miniforge3/envs/flowermd-dev/lib/python3.11/site-packages/mbuild/recipes/__init__.py:13: DeprecationWarning: SelectableGroups dict interface is deprecated. Use select.\n",
      "  entry_points = metadata.entry_points()[\"mbuild.plugins\"]\n"
     ]
    }
   ],
   "source": [
    "from flowermd.base import Molecule\n",
    "\n",
    "benzoic_acid_mol = Molecule(num_mols=20, smiles=\"c1cc(C(O)=O)ccc1\")"
   ]
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   "source": [
    "We can use the `mBuild` visualization function to visualize one of the 20 benzoic acid molecules."
   ]
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    "benzoic_acid_mol.molecules[0].visualize()"
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   "source": [
    "#### Option 2: Initialize molecule from a file"
   ]
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   "source": [
    "phenol_mol = Molecule(\n",
    "    num_mols=20, file=\"../flowermd/assets/molecule_files/IPH.mol2\"\n",
    ")"
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    "phenol_mol.molecules[0].visualize()"
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   "source": [
    "#### Option 3: Start molecule from an [`mBuild`](https://mbuild.mosdef.org/en/stable/) compound or a [`GMSO`](https://gmso.mosdef.org/en/stable/) topology"
   ]
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   "source": [
    "import mbuild as mb\n",
    "\n",
    "mb_compound = mb.load(\"c1ccccc1\", smiles=True)\n",
    "\n",
    "gmso_top = mb_compound.to_gmso()\n",
    "\n",
    "benzene_mol = Molecule(num_mols=20, compound=mb_compound)\n",
    "benzene_mol = Molecule(num_mols=20, compound=gmso_top)"
   ]
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  {
   "cell_type": "markdown",
   "metadata": {
    "collapsed": false,
    "jupyter": {
     "outputs_hidden": false
    }
   },
   "source": [
    "#### Option 4: Define a subclass of the `Molecule` class"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {
    "collapsed": false,
    "jupyter": {
     "outputs_hidden": false
    }
   },
   "source": [
    "Users can extend the molecule class functionalities by creating subclasses of the `Molecule` base class. This can be achieved by overriding the `_generate` method, which is responsible for generating all the molecules in form of [mbuild compounds](https://mbuild.mosdef.org/en/stable/topic_guides/data_structures.html#compound) and appending them to the `self._molecules` list.\n",
    "\n",
    "flowerMD implements two subclasses of the `Molecule` class: `Polymer` and `CoPolymer`. Please see [flowerMD's Molecule documentation](https://flowermd.readthedocs.io/en/latest/molecule.html) for more details."
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## 2. Forcefields"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "flowerMD offers a range of predefined forcefield classes that can be used to parameterize a system. Checkout  [flowerMD's library documentation](https://flowermd.readthedocs.io/en/latest/forcefields.html) to see the list of available forcefields.\n",
    "\n",
    "Users can also define their own custom forcefields with the following two options:"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {
    "collapsed": false,
    "jupyter": {
     "outputs_hidden": false
    }
   },
   "source": [
    "### Option 1: XML-based custom forcefields"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {
    "collapsed": false,
    "jupyter": {
     "outputs_hidden": false
    }
   },
   "source": [
    "Given the path to the XML file of a desired forcefield, users can employ the `FF_from_file` class available in `flowermd.library` to instantiate a forcefield object.\n",
    "\n",
    "*Note*: The XML file should be in the format of [foyer](https://foyer.mosdef.org/en/stable/getting_started/quickstart.html) forcefield files."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {
    "collapsed": false,
    "jupyter": {
     "outputs_hidden": false
    }
   },
   "outputs": [],
   "source": [
    "from flowermd.library import FF_from_file\n",
    "\n",
    "benzene_ff = FF_from_file(\n",
    "    forcefield_files=\"../flowermd/assets/forcefields/benzene_opls.xml\"\n",
    ")"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {
    "collapsed": false,
    "jupyter": {
     "outputs_hidden": false
    }
   },
   "source": [
    "### Option 2: HOOMD Forces custom forcefields\n"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {
    "collapsed": false,
    "jupyter": {
     "outputs_hidden": false
    }
   },
   "source": [
    "Users have the flexibility to directly define their own list of HOOMD force objects tailored to specific simulation requirements rather than initiating it from an XML based forcefield. In such cases, users can specify the forces by creating a subclass of the `flowermd.base.BaseHOOMDForcefield` class. This can be achieved by developing `_create_forcefield` method, which is responsible for generating a list of `hoomd.md.force` objects. Below is an example of defining `BreadSpring` custom class that creates HOOMD force objects for a system of coarse-grained beads given the parameters for bonded and non-bonded interactions.\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {
    "collapsed": false,
    "jupyter": {
     "outputs_hidden": false
    }
   },
   "outputs": [],
   "source": [
    "from flowermd.base import BaseHOOMDForcefield\n",
    "\n",
    "\n",
    "class BeadSpring(BaseHOOMDForcefield):\n",
    "    def __init__(\n",
    "        self,\n",
    "        r_cut,\n",
    "        beads,\n",
    "        bonds=None,\n",
    "        angles=None,\n",
    "        dihedrals=None,\n",
    "        exclusions=[\"bond\", \"1-3\"],\n",
    "    ):\n",
    "        # ...\n",
    "        hoomd_forces = self._create_forcefield()\n",
    "        super(BeadSpring, self).__init__(hoomd_forces)\n",
    "\n",
    "    def _create_forcefield(self):\n",
    "        hoomd_forces = []\n",
    "        # generate hoomd forces for pair interactions, bonds, angles, dihedrals, etc.\n",
    "        # ...\n",
    "        return hoomd_forces"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {
    "collapsed": false,
    "jupyter": {
     "outputs_hidden": false
    }
   },
   "source": [
    "Please also see [flowerMD's Forcefield documentation](https://flowermd.readthedocs.io/en/latest/forcefields.html) for more examples.\n"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## 3. System"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {
    "collapsed": false,
    "jupyter": {
     "outputs_hidden": false
    }
   },
   "source": [
    "### Custom system assembly algorithms"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {
    "collapsed": false,
    "jupyter": {
     "outputs_hidden": false
    }
   },
   "source": [
    "The `System` class provides two distinct methods for filling the simulation box: `Pack` and `Lattice`.\n",
    "\n",
    "`Pack` fills the simulation box with molecules in a way that closely packs them, typically in a disordered, random fashion.\n",
    "\n",
    "`Lattice`, on the other hand, fills the simulation box using a well-defined lattice or grid structure. The `x` and `y` parameters specify the distance (in nm) between lattice points in x and y directions respectively. The `n` parameter determines the number of times to repear the unit cell in x and y directions."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {
    "collapsed": false,
    "jupyter": {
     "outputs_hidden": false
    }
   },
   "outputs": [],
   "source": [
    "# example of defining a system using the Lattice method\n",
    "from flowermd.base import Lattice\n",
    "from flowermd.library import PPS, OPLS_AA_PPS\n",
    "\n",
    "pps = PPS(num_mols=32, lengths=5)\n",
    "\n",
    "lattice = Lattice(molecules=pps, x=1, y=1, n=4)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {
    "collapsed": false,
    "jupyter": {
     "outputs_hidden": false
    }
   },
   "outputs": [
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29.3372 C             1 RES     \\n     121 C            5.9019    15.9448    30.7345 C             1 RES     \\n     122 H            5.8277    19.2871    31.3703 H             1 RES     \\n     123 H            5.7317    19.3588    28.8970 H             1 RES     \\n     124 H            5.8536    15.0564    28.7755 H             1 RES     \\n     125 H            5.9494    14.9938    31.2490 H             1 RES     \\n     126 C            5.7167    17.3103    25.1236 C             1 RES     \\n     127 C            5.6552    18.5396    24.4594 C             1 RES     \\n     128 C            5.6009    18.5785    23.0621 C             1 RES     \\n     129 C            5.6083    17.3863    22.3272 C             1 RES     \\n     130 S            5.5387    17.4348    20.5394 S             1 RES     \\n     131 C            5.6696    16.1560    22.9937 C             1 RES     \\n     132 C            5.7238    16.1190    24.3910 C             1 RES     \\n     133 H            5.6497    19.4613    25.0267 H             1 RES     \\n     134 H            5.5537    19.5330    22.5535 H             1 RES     \\n     135 H            5.6756    15.2306    22.4319 H             1 RES     \\n     136 H            5.7714    15.1679    24.9054 H             1 RES     \\n     137 C            5.5387    17.4845    18.7801 C             1 RES     \\n     138 C            5.4772    18.7138    18.1158 C             1 RES     \\n     139 C            5.4229    18.7526    16.7185 C             1 RES     \\n     140 C            5.4303    17.5605    15.9837 C             1 RES     \\n     141 S            5.3607    17.6090    14.1958 S             1 RES     \\n     142 C            5.4915    16.3302    16.6501 C             1 RES     \\n     143 C            5.5458    16.2932    18.0474 C             1 RES     \\n     144 H            5.4717    19.6355    18.6832 H             1 RES     \\n     145 H            5.3756    19.7072    16.2099 H             1 RES     \\n     146 H            5.4976    15.4047    16.0884 H             1 RES     \\n     147 H            5.5934    15.3421    18.5619 H             1 RES     \\n     148 C            5.3607    17.6587    12.4365 C             1 RES     \\n     149 C            5.2992    18.8880    11.7722 C             1 RES     \\n     150 C            5.2449    18.9268    10.3750 C             1 RES     \\n     151 C            5.2523    17.7346     9.6401 C             1 RES     \\n     152 S            5.1827    17.7832     7.8523 S             1 RES     \\n     153 C            5.3135    16.5044    10.3065 C             1 RES     \\n     154 C            5.3678    16.4674    11.7039 C             1 RES     \\n     155 H            5.2937    19.8097    12.3396 H             1 RES     \\n     156 H            5.1976    19.8814     9.8664 H             1 RES     \\n     157 H            5.3196    15.5789     9.7448 H             1 RES     \\n     158 H            5.4154    15.5163    12.2183 H             1 RES     \\n     159 C            5.1827    17.8329     6.0930 C             1 RES     \\n     160 C            5.1212    19.0622     5.4287 C             1 RES     \\n     161 C            5.0668    19.1010     4.0314 C             1 RES     \\n     162 C            5.0743    17.9088     3.2965 C             1 RES     \\n     163 S            5.0046    17.9574     1.5087 S             1 RES     \\n     164 C            5.1355    16.6786     3.9630 C             1 RES     \\n     165 C            5.1898    16.6415     5.3603 C             1 RES     \\n     166 H            5.1157    19.9838     5.9961 H             1 RES     \\n     167 H            5.0196    20.0555     3.5228 H             1 RES     \\n     168 H            5.1416    15.7531     3.4012 H             1 RES     \\n     169 H            5.2374    15.6905     5.8748 H             1 RES     \\n     170 H            5.8947    17.1053    32.5608 H             1 RES     \\n     171 H            5.0046    17.9882     0.4151 H             1 RES     \\n     172 C           10.8947    22.1362    31.4672 C             1 RES     \\n     173 C           10.8333    23.3654    30.8029 C             1 RES     \\n     174 C           10.7789    23.4043    29.4057 C             1 RES     \\n     175 C           10.7863    22.2121    28.6708 C             1 RES     \\n     176 S           10.7167    22.2606    26.8829 S             1 RES     \\n     177 C           10.8476    20.9819    29.3372 C             1 RES     \\n     178 C           10.9019    20.9448    30.7345 C             1 RES     \\n     179 H           10.8277    24.2871    31.3703 H             1 RES     \\n     180 H           10.7317    24.3588    28.8970 H             1 RES     \\n     181 H           10.8536    20.0564    28.7755 H             1 RES     \\n     182 H           10.9494    19.9938    31.2490 H             1 RES     \\n     183 C           10.7167    22.3103    25.1236 C             1 RES     \\n     184 C           10.6552    23.5396    24.4594 C             1 RES     \\n     185 C           10.6009    23.5785    23.0621 C             1 RES     \\n     186 C           10.6083    22.3863    22.3272 C             1 RES     \\n     187 S           10.5387    22.4348    20.5394 S             1 RES     \\n     188 C           10.6696    21.1560    22.9937 C             1 RES     \\n     189 C           10.7238    21.1190    24.3910 C             1 RES     \\n     190 H           10.6497    24.4613    25.0267 H             1 RES     \\n     191 H           10.5537    24.5330    22.5535 H             1 RES     \\n     192 H           10.6756    20.2306    22.4319 H             1 RES     \\n     193 H           10.7714    20.1679    24.9054 H             1 RES     \\n     194 C           10.5387    22.4845    18.7801 C             1 RES     \\n     195 C           10.4772    23.7138    18.1158 C             1 RES     \\n     196 C           10.4229    23.7526    16.7185 C             1 RES     \\n     197 C           10.4303    22.5605    15.9837 C             1 RES     \\n     198 S           10.3607    22.6090    14.1958 S             1 RES     \\n     199 C           10.4915    21.3302    16.6501 C             1 RES     \\n     200 C           10.5458    21.2932    18.0474 C             1 RES     \\n     201 H           10.4717    24.6355    18.6832 H             1 RES     \\n     202 H           10.3756    24.7072    16.2099 H             1 RES     \\n     203 H           10.4976    20.4047    16.0884 H             1 RES     \\n     204 H           10.5934    20.3421    18.5619 H             1 RES     \\n     205 C           10.3607    22.6587    12.4365 C             1 RES     \\n     206 C           10.2992    23.8880    11.7722 C             1 RES     \\n     207 C           10.2449    23.9268    10.3750 C             1 RES     \\n     208 C           10.2523    22.7346     9.6401 C             1 RES     \\n     209 S           10.1827    22.7832     7.8523 S             1 RES     \\n     210 C           10.3135    21.5044    10.3065 C             1 RES     \\n     211 C           10.3678    21.4674    11.7039 C             1 RES     \\n     212 H           10.2937    24.8097    12.3396 H             1 RES     \\n     213 H           10.1976    24.8814     9.8664 H             1 RES     \\n     214 H           10.3196    20.5789     9.7448 H             1 RES     \\n     215 H           10.4154    20.5163    12.2183 H             1 RES     \\n     216 C           10.1827    22.8329     6.0930 C             1 RES     \\n     217 C           10.1212    24.0622     5.4287 C             1 RES     \\n     218 C           10.0668    24.1010     4.0314 C             1 RES     \\n     219 C           10.0743    22.9088     3.2965 C             1 RES     \\n     220 S           10.0046    22.9574     1.5087 S             1 RES     \\n     221 C           10.1355    21.6786     3.9630 C             1 RES     \\n     222 C           10.1898    21.6415     5.3603 C             1 RES     \\n     223 H           10.1157    24.9838     5.9961 H             1 RES     \\n     224 H           10.0196    25.0555     3.5228 H             1 RES     \\n     225 H           10.1416    20.7531     3.4012 H             1 RES     \\n     226 H           10.2374    20.6905     5.8748 H             1 RES     \\n     227 H           10.8947    22.1053    32.5608 H             1 RES     \\n     228 H           10.0046    22.9882     0.4151 H             1 RES     \\n     229 C            5.8947    27.1362    31.4672 C             1 RES     \\n     230 C            5.8333    28.3654    30.8029 C             1 RES     \\n     231 C            5.7789    28.4043    29.4057 C             1 RES     \\n     232 C            5.7863    27.2121    28.6708 C             1 RES     \\n     233 S            5.7167    27.2606    26.8829 S             1 RES     \\n     234 C            5.8476    25.9819    29.3372 C             1 RES     \\n     235 C            5.9019    25.9448    30.7345 C             1 RES     \\n     236 H            5.8277    29.2871    31.3703 H             1 RES     \\n     237 H            5.7317    29.3588    28.8970 H             1 RES     \\n     238 H            5.8536    25.0564    28.7755 H             1 RES     \\n     239 H            5.9494    24.9938    31.2490 H             1 RES     \\n     240 C            5.7167    27.3103    25.1236 C             1 RES     \\n     241 C            5.6552    28.5396    24.4594 C             1 RES     \\n     242 C            5.6009    28.5785    23.0621 C             1 RES     \\n     243 C            5.6083    27.3863    22.3272 C             1 RES     \\n     244 S            5.5387    27.4348    20.5394 S             1 RES     \\n     245 C            5.6696    26.1560    22.9937 C             1 RES     \\n     246 C            5.7238    26.1190    24.3910 C             1 RES     \\n     247 H            5.6497    29.4613    25.0267 H             1 RES     \\n     248 H            5.5537    29.5330    22.5535 H             1 RES     \\n     249 H            5.6756    25.2306    22.4319 H             1 RES     \\n     250 H            5.7714    25.1679    24.9054 H             1 RES     \\n     251 C            5.5387    27.4845    18.7801 C             1 RES     \\n     252 C            5.4772    28.7138    18.1158 C             1 RES     \\n     253 C            5.4229    28.7526    16.7185 C             1 RES     \\n     254 C            5.4303    27.5605    15.9837 C             1 RES     \\n     255 S            5.3607    27.6090    14.1958 S             1 RES     \\n     256 C            5.4915    26.3302    16.6501 C             1 RES     \\n     257 C            5.5458    26.2932    18.0474 C             1 RES     \\n     258 H            5.4717    29.6355    18.6832 H             1 RES     \\n     259 H            5.3756    29.7072    16.2099 H             1 RES     \\n     260 H            5.4976    25.4047    16.0884 H             1 RES     \\n     261 H            5.5934    25.3421    18.5619 H             1 RES     \\n     262 C            5.3607    27.6587    12.4365 C             1 RES     \\n     263 C            5.2992    28.8880    11.7722 C             1 RES     \\n     264 C            5.2449    28.9268    10.3750 C             1 RES     \\n     265 C            5.2523    27.7346     9.6401 C             1 RES     \\n     266 S            5.1827    27.7832     7.8523 S             1 RES     \\n     267 C            5.3135    26.5044    10.3065 C             1 RES     \\n     268 C            5.3678    26.4674    11.7039 C             1 RES     \\n     269 H            5.2937    29.8097    12.3396 H             1 RES     \\n     270 H            5.1976    29.8814     9.8664 H             1 RES     \\n     271 H            5.3196    25.5789     9.7448 H             1 RES     \\n     272 H            5.4154    25.5163    12.2183 H             1 RES     \\n     273 C            5.1827    27.8329     6.0930 C             1 RES     \\n     274 C            5.1212    29.0622     5.4287 C             1 RES     \\n     275 C            5.0668    29.1010     4.0314 C             1 RES     \\n     276 C            5.0743    27.9088     3.2965 C             1 RES     \\n     277 S            5.0046    27.9574     1.5087 S             1 RES     \\n     278 C            5.1355    26.6786     3.9630 C             1 RES     \\n     279 C            5.1898    26.6415     5.3603 C             1 RES     \\n     280 H            5.1157    29.9838     5.9961 H             1 RES     \\n     281 H            5.0196    30.0555     3.5228 H             1 RES     \\n     282 H            5.1416    25.7531     3.4012 H             1 RES     \\n     283 H            5.2374    25.6905     5.8748 H             1 RES     \\n     284 H            5.8947    27.1053    32.5608 H             1 RES     \\n     285 H            5.0046    27.9882     0.4151 H             1 RES     \\n     286 C           10.8947    32.1362    31.4672 C             1 RES     \\n     287 C           10.8333    33.3654    30.8029 C             1 RES     \\n     288 C           10.7789    33.4043    29.4057 C             1 RES     \\n     289 C           10.7863    32.2121    28.6708 C             1 RES     \\n     290 S           10.7167    32.2606    26.8829 S             1 RES     \\n     291 C           10.8476    30.9819    29.3372 C             1 RES     \\n     292 C           10.9019    30.9448    30.7345 C             1 RES     \\n     293 H           10.8277    34.2871    31.3703 H             1 RES     \\n     294 H           10.7317    34.3588    28.8970 H             1 RES     \\n     295 H           10.8536    30.0564    28.7755 H             1 RES     \\n     296 H           10.9494    29.9938    31.2490 H             1 RES     \\n     297 C           10.7167    32.3103    25.1236 C             1 RES     \\n     298 C           10.6552    33.5396    24.4594 C             1 RES     \\n     299 C           10.6009    33.5785    23.0621 C             1 RES     \\n     300 C           10.6083    32.3863    22.3272 C             1 RES     \\n     301 S           10.5387    32.4348    20.5394 S             1 RES     \\n     302 C           10.6696    31.1560    22.9937 C             1 RES     \\n     303 C           10.7238    31.1190    24.3910 C             1 RES     \\n     304 H           10.6497    34.4613    25.0267 H             1 RES     \\n     305 H           10.5537    34.5330    22.5535 H             1 RES     \\n     306 H           10.6756    30.2306    22.4319 H             1 RES     \\n     307 H           10.7714    30.1679    24.9054 H             1 RES     \\n     308 C           10.5387    32.4845    18.7801 C             1 RES     \\n     309 C           10.4772    33.7138    18.1158 C             1 RES     \\n     310 C           10.4229    33.7526    16.7185 C             1 RES     \\n     311 C           10.4303    32.5605    15.9837 C             1 RES     \\n     312 S           10.3607    32.6090    14.1958 S             1 RES     \\n     313 C           10.4915    31.3302    16.6501 C             1 RES     \\n     314 C           10.5458    31.2932    18.0474 C             1 RES     \\n     315 H           10.4717    34.6355    18.6832 H             1 RES     \\n     316 H           10.3756    34.7072    16.2099 H             1 RES     \\n     317 H           10.4976    30.4047    16.0884 H             1 RES     \\n     318 H           10.5934    30.3421    18.5619 H             1 RES     \\n     319 C           10.3607    32.6587    12.4365 C             1 RES     \\n     320 C           10.2992    33.8880    11.7722 C             1 RES     \\n     321 C           10.2449    33.9268    10.3750 C             1 RES     \\n     322 C           10.2523    32.7346     9.6401 C             1 RES     \\n     323 S           10.1827    32.7832     7.8523 S             1 RES     \\n     324 C           10.3135    31.5044    10.3065 C             1 RES     \\n     325 C           10.3678    31.4674    11.7039 C             1 RES     \\n     326 H           10.2937    34.8097    12.3396 H             1 RES     \\n     327 H           10.1976    34.8814     9.8664 H             1 RES     \\n     328 H           10.3196    30.5789     9.7448 H             1 RES     \\n     329 H           10.4154    30.5163    12.2183 H             1 RES     \\n     330 C           10.1827    32.8329     6.0930 C             1 RES     \\n     331 C           10.1212    34.0622     5.4287 C             1 RES     \\n     332 C           10.0668    34.1010     4.0314 C             1 RES     \\n     333 C           10.0743    32.9088     3.2965 C             1 RES     \\n     334 S           10.0046    32.9574     1.5087 S             1 RES     \\n     335 C           10.1355    31.6786     3.9630 C             1 RES     \\n     336 C           10.1898    31.6415     5.3603 C             1 RES     \\n     337 H           10.1157    34.9838     5.9961 H             1 RES     \\n     338 H           10.0196    35.0555     3.5228 H             1 RES     \\n     339 H           10.1416    30.7531     3.4012 H             1 RES     \\n     340 H           10.2374    30.6905     5.8748 H             1 RES     \\n     341 H           10.8947    32.1053    32.5608 H             1 RES     \\n     342 H           10.0046    32.9882     0.4151 H             1 RES     \\n     343 C            5.8947    37.1362    31.4672 C             1 RES     \\n     344 C            5.8333    38.3654    30.8029 C             1 RES     \\n     345 C            5.7789    38.4043    29.4057 C             1 RES     \\n     346 C            5.7863    37.2121    28.6708 C             1 RES     \\n     347 S            5.7167    37.2606    26.8829 S             1 RES     \\n     348 C            5.8476    35.9819    29.3372 C             1 RES     \\n     349 C            5.9019    35.9448    30.7345 C             1 RES     \\n     350 H            5.8277    39.2871    31.3703 H             1 RES     \\n     351 H            5.7317    39.3588    28.8970 H             1 RES     \\n     352 H            5.8536    35.0564    28.7755 H             1 RES     \\n     353 H            5.9494    34.9938    31.2490 H             1 RES     \\n     354 C            5.7167    37.3103    25.1236 C             1 RES     \\n     355 C            5.6552    38.5396    24.4594 C             1 RES     \\n     356 C            5.6009    38.5785    23.0621 C             1 RES     \\n     357 C            5.6083    37.3863    22.3272 C             1 RES     \\n     358 S            5.5387    37.4348    20.5394 S             1 RES     \\n     359 C            5.6696    36.1560    22.9937 C             1 RES     \\n     360 C            5.7238    36.1190    24.3910 C             1 RES     \\n     361 H            5.6497    39.4613    25.0267 H             1 RES     \\n     362 H            5.5537    39.5330    22.5535 H             1 RES     \\n     363 H            5.6756    35.2306    22.4319 H             1 RES     \\n     364 H            5.7714    35.1679    24.9054 H             1 RES     \\n     365 C            5.5387    37.4845    18.7801 C             1 RES     \\n     366 C            5.4772    38.7138    18.1158 C             1 RES     \\n     367 C            5.4229    38.7526    16.7185 C             1 RES     \\n     368 C            5.4303    37.5605    15.9837 C             1 RES     \\n     369 S            5.3607    37.6090    14.1958 S             1 RES     \\n     370 C            5.4915    36.3302    16.6501 C             1 RES     \\n     371 C            5.5458    36.2932    18.0474 C             1 RES     \\n     372 H            5.4717    39.6355    18.6832 H             1 RES     \\n     373 H            5.3756    39.7072    16.2099 H             1 RES     \\n     374 H            5.4976    35.4047    16.0884 H             1 RES     \\n     375 H            5.5934    35.3421    18.5619 H             1 RES     \\n     376 C            5.3607    37.6587    12.4365 C             1 RES     \\n     377 C            5.2992    38.8880    11.7722 C             1 RES     \\n     378 C            5.2449    38.9268    10.3750 C             1 RES     \\n     379 C            5.2523    37.7346     9.6401 C             1 RES     \\n     380 S            5.1827    37.7832     7.8523 S             1 RES     \\n     381 C            5.3135    36.5044    10.3065 C             1 RES     \\n     382 C            5.3678    36.4674    11.7039 C             1 RES     \\n     383 H            5.2937    39.8097    12.3396 H             1 RES     \\n     384 H            5.1976    39.8814     9.8664 H             1 RES     \\n     385 H            5.3196    35.5789     9.7448 H             1 RES     \\n     386 H            5.4154    35.5163    12.2183 H             1 RES     \\n     387 C            5.1827    37.8329     6.0930 C             1 RES     \\n     388 C            5.1212    39.0622     5.4287 C             1 RES     \\n     389 C            5.0668    39.1010     4.0314 C             1 RES     \\n     390 C            5.0743    37.9088     3.2965 C             1 RES     \\n     391 S            5.0046    37.9574     1.5087 S             1 RES     \\n     392 C            5.1355    36.6786     3.9630 C             1 RES     \\n     393 C            5.1898    36.6415     5.3603 C             1 RES     \\n     394 H            5.1157    39.9838     5.9961 H             1 RES     \\n     395 H            5.0196    40.0555     3.5228 H             1 RES     \\n     396 H            5.1416    35.7531     3.4012 H             1 RES     \\n     397 H            5.2374    35.6905     5.8748 H             1 RES     \\n     398 H            5.8947    37.1053    32.5608 H             1 RES     \\n     399 H            5.0046    37.9882     0.4151 H             1 RES     \\n     400 C           10.8947    42.1362    31.4672 C             1 RES     \\n     401 C           10.8333    43.3654    30.8029 C             1 RES     \\n     402 C           10.7789    43.4043    29.4057 C             1 RES     \\n     403 C           10.7863    42.2121    28.6708 C             1 RES     \\n     404 S           10.7167    42.2606    26.8829 S             1 RES     \\n     405 C           10.8476    40.9819    29.3372 C             1 RES     \\n     406 C           10.9019    40.9448    30.7345 C             1 RES     \\n     407 H           10.8277    44.2871    31.3703 H             1 RES     \\n     408 H           10.7317    44.3588    28.8970 H             1 RES     \\n     409 H           10.8536    40.0564    28.7755 H             1 RES     \\n     410 H           10.9494    39.9938    31.2490 H             1 RES     \\n     411 C           10.7167    42.3103    25.1236 C             1 RES     \\n     412 C           10.6552    43.5396    24.4594 C             1 RES     \\n     413 C           10.6009    43.5785    23.0621 C             1 RES     \\n     414 C           10.6083    42.3863    22.3272 C             1 RES     \\n     415 S           10.5387    42.4348    20.5394 S             1 RES     \\n     416 C           10.6696    41.1560    22.9937 C             1 RES     \\n     417 C           10.7238    41.1190    24.3910 C             1 RES     \\n     418 H           10.6497    44.4613    25.0267 H             1 RES     \\n     419 H           10.5537    44.5330    22.5535 H             1 RES     \\n     420 H           10.6756    40.2306    22.4319 H             1 RES     \\n     421 H           10.7714    40.1679    24.9054 H             1 RES     \\n     422 C           10.5387    42.4845    18.7801 C             1 RES     \\n     423 C           10.4772    43.7138    18.1158 C             1 RES     \\n     424 C           10.4229    43.7526    16.7185 C             1 RES     \\n     425 C           10.4303    42.5605    15.9837 C             1 RES     \\n     426 S           10.3607    42.6090    14.1958 S             1 RES     \\n     427 C           10.4915    41.3302    16.6501 C             1 RES     \\n     428 C           10.5458    41.2932    18.0474 C             1 RES     \\n     429 H           10.4717    44.6355    18.6832 H             1 RES     \\n     430 H           10.3756    44.7072    16.2099 H             1 RES     \\n     431 H           10.4976    40.4047    16.0884 H             1 RES     \\n     432 H           10.5934    40.3421    18.5619 H             1 RES     \\n     433 C           10.3607    42.6587    12.4365 C             1 RES     \\n     434 C           10.2992    43.8880    11.7722 C             1 RES     \\n     435 C           10.2449    43.9268    10.3750 C             1 RES     \\n     436 C           10.2523    42.7346     9.6401 C             1 RES     \\n     437 S           10.1827    42.7832     7.8523 S             1 RES     \\n     438 C           10.3135    41.5044    10.3065 C             1 RES     \\n     439 C           10.3678    41.4674    11.7039 C             1 RES     \\n     440 H           10.2937    44.8097    12.3396 H             1 RES     \\n     441 H           10.1976    44.8814     9.8664 H             1 RES     \\n     442 H           10.3196    40.5789     9.7448 H             1 RES     \\n     443 H           10.4154    40.5163    12.2183 H             1 RES     \\n     444 C           10.1827    42.8329     6.0930 C             1 RES     \\n     445 C           10.1212    44.0622     5.4287 C             1 RES     \\n     446 C           10.0668    44.1010     4.0314 C             1 RES     \\n     447 C           10.0743    42.9088     3.2965 C             1 RES     \\n     448 S           10.0046    42.9574     1.5087 S             1 RES     \\n     449 C           10.1355    41.6786     3.9630 C             1 RES     \\n     450 C           10.1898    41.6415     5.3603 C             1 RES     \\n     451 H           10.1157    44.9838     5.9961 H             1 RES     \\n     452 H           10.0196    45.0555     3.5228 H             1 RES     \\n     453 H           10.1416    40.7531     3.4012 H             1 RES     \\n     454 H           10.2374    40.6905     5.8748 H             1 RES     \\n     455 H           10.8947    42.1053    32.5608 H             1 RES     \\n     456 H           10.0046    42.9882     0.4151 H             1 RES     \\n     457 C           15.8947     7.1362    31.4672 C             1 RES     \\n     458 C           15.8333     8.3654    30.8029 C             1 RES     \\n     459 C           15.7789     8.4043    29.4057 C             1 RES     \\n     460 C           15.7863     7.2121    28.6708 C             1 RES     \\n     461 S           15.7167     7.2606    26.8829 S             1 RES     \\n     462 C           15.8476     5.9819    29.3372 C             1 RES     \\n     463 C           15.9019     5.9448    30.7345 C             1 RES     \\n     464 H           15.8277     9.2871    31.3703 H             1 RES     \\n     465 H           15.7317     9.3588    28.8970 H             1 RES     \\n     466 H           15.8536     5.0564    28.7755 H             1 RES     \\n     467 H           15.9494     4.9938    31.2490 H             1 RES     \\n     468 C           15.7167     7.3103    25.1236 C             1 RES     \\n     469 C           15.6552     8.5396    24.4594 C             1 RES     \\n     470 C           15.6009     8.5785    23.0621 C             1 RES     \\n     471 C           15.6083     7.3863    22.3272 C             1 RES     \\n     472 S           15.5387     7.4348    20.5394 S             1 RES     \\n     473 C           15.6696     6.1560    22.9937 C             1 RES     \\n     474 C           15.7238     6.1190    24.3910 C             1 RES     \\n     475 H           15.6497     9.4613    25.0267 H             1 RES     \\n     476 H           15.5537     9.5330    22.5535 H             1 RES     \\n     477 H           15.6756     5.2306    22.4319 H             1 RES     \\n     478 H           15.7714     5.1679    24.9054 H             1 RES     \\n     479 C           15.5387     7.4845    18.7801 C             1 RES     \\n     480 C           15.4772     8.7138    18.1158 C             1 RES     \\n     481 C           15.4229     8.7526    16.7185 C             1 RES     \\n     482 C           15.4303     7.5605    15.9837 C             1 RES     \\n     483 S           15.3607     7.6090    14.1958 S             1 RES     \\n     484 C           15.4915     6.3302    16.6501 C             1 RES     \\n     485 C           15.5458     6.2932    18.0474 C             1 RES     \\n     486 H           15.4717     9.6355    18.6832 H             1 RES     \\n     487 H           15.3756     9.7072    16.2099 H             1 RES     \\n     488 H           15.4976     5.4047    16.0884 H             1 RES     \\n     489 H           15.5934     5.3421    18.5619 H             1 RES     \\n     490 C           15.3607     7.6587    12.4365 C             1 RES     \\n     491 C           15.2992     8.8880    11.7722 C             1 RES     \\n     492 C           15.2449     8.9268    10.3750 C             1 RES     \\n     493 C           15.2523     7.7346     9.6401 C             1 RES     \\n     494 S           15.1827     7.7832     7.8523 S             1 RES     \\n     495 C           15.3135     6.5044    10.3065 C             1 RES     \\n     496 C           15.3678     6.4674    11.7039 C             1 RES     \\n     497 H           15.2937     9.8097    12.3396 H             1 RES     \\n     498 H           15.1976     9.8814     9.8664 H             1 RES     \\n     499 H           15.3196     5.5789     9.7448 H             1 RES     \\n     500 H           15.4154     5.5163    12.2183 H             1 RES     \\n     501 C           15.1827     7.8329     6.0930 C             1 RES     \\n     502 C           15.1212     9.0622     5.4287 C             1 RES     \\n     503 C           15.0668     9.1010     4.0314 C             1 RES     \\n     504 C           15.0743     7.9088     3.2965 C             1 RES     \\n     505 S           15.0046     7.9574     1.5087 S             1 RES     \\n     506 C           15.1355     6.6786     3.9630 C             1 RES     \\n     507 C           15.1898     6.6415     5.3603 C             1 RES     \\n     508 H           15.1157     9.9838     5.9961 H             1 RES     \\n     509 H           15.0196    10.0555     3.5228 H             1 RES     \\n     510 H           15.1416     5.7531     3.4012 H             1 RES     \\n     511 H           15.2374     5.6905     5.8748 H             1 RES     \\n     512 H           15.8947     7.1053    32.5608 H             1 RES     \\n     513 H           15.0046     7.9882     0.4151 H             1 RES     \\n     514 C           20.8947    12.1362    31.4672 C             1 RES     \\n     515 C           20.8333    13.3654    30.8029 C             1 RES     \\n     516 C           20.7789    13.4043    29.4057 C             1 RES     \\n     517 C           20.7863    12.2121    28.6708 C             1 RES     \\n     518 S           20.7167    12.2606    26.8829 S             1 RES     \\n     519 C           20.8476    10.9819    29.3372 C             1 RES     \\n     520 C           20.9019    10.9448    30.7345 C             1 RES     \\n     521 H           20.8277    14.2871    31.3703 H             1 RES     \\n     522 H           20.7317    14.3588    28.8970 H             1 RES     \\n     523 H           20.8536    10.0564    28.7755 H             1 RES     \\n     524 H           20.9494     9.9938    31.2490 H             1 RES     \\n     525 C           20.7167    12.3103    25.1236 C             1 RES     \\n     526 C           20.6552    13.5396    24.4594 C             1 RES     \\n     527 C           20.6009    13.5785    23.0621 C             1 RES     \\n     528 C           20.6083    12.3863    22.3272 C             1 RES     \\n     529 S           20.5387    12.4348    20.5394 S             1 RES     \\n     530 C           20.6696    11.1560    22.9937 C             1 RES     \\n     531 C           20.7238    11.1190    24.3910 C             1 RES     \\n     532 H           20.6497    14.4613    25.0267 H             1 RES     \\n     533 H           20.5537    14.5330    22.5535 H             1 RES     \\n     534 H           20.6756    10.2306    22.4319 H             1 RES     \\n     535 H           20.7714    10.1679    24.9054 H             1 RES     \\n     536 C           20.5387    12.4845    18.7801 C             1 RES     \\n     537 C           20.4772    13.7138    18.1158 C             1 RES     \\n     538 C           20.4229    13.7526    16.7185 C             1 RES     \\n     539 C           20.4303    12.5605    15.9837 C             1 RES     \\n     540 S           20.3607    12.6090    14.1958 S             1 RES     \\n     541 C           20.4915    11.3302    16.6501 C             1 RES     \\n     542 C           20.5458    11.2932    18.0474 C             1 RES     \\n     543 H           20.4717    14.6355    18.6832 H             1 RES     \\n     544 H           20.3756    14.7072    16.2099 H             1 RES     \\n     545 H           20.4976    10.4047    16.0884 H             1 RES     \\n     546 H           20.5934    10.3421    18.5619 H             1 RES     \\n     547 C           20.3607    12.6587    12.4365 C             1 RES     \\n     548 C           20.2992    13.8880    11.7722 C             1 RES     \\n     549 C           20.2449    13.9268    10.3750 C             1 RES     \\n     550 C           20.2523    12.7346     9.6401 C             1 RES     \\n     551 S           20.1827    12.7832     7.8523 S             1 RES     \\n     552 C           20.3135    11.5044    10.3065 C             1 RES     \\n     553 C           20.3678    11.4674    11.7039 C             1 RES     \\n     554 H           20.2937    14.8097    12.3396 H             1 RES     \\n     555 H           20.1976    14.8814     9.8664 H             1 RES     \\n     556 H           20.3196    10.5789     9.7448 H             1 RES     \\n     557 H           20.4154    10.5163    12.2183 H             1 RES     \\n     558 C           20.1827    12.8329     6.0930 C             1 RES     \\n     559 C           20.1212    14.0622     5.4287 C             1 RES     \\n     560 C           20.0668    14.1010     4.0314 C             1 RES     \\n     561 C           20.0743    12.9088     3.2965 C             1 RES     \\n     562 S           20.0046    12.9574     1.5087 S             1 RES     \\n     563 C           20.1355    11.6786     3.9630 C             1 RES     \\n     564 C           20.1898    11.6415     5.3603 C             1 RES     \\n     565 H           20.1157    14.9838     5.9961 H             1 RES     \\n     566 H           20.0196    15.0555     3.5228 H             1 RES     \\n     567 H           20.1416    10.7531     3.4012 H             1 RES     \\n     568 H           20.2374    10.6905     5.8748 H             1 RES     \\n     569 H           20.8947    12.1053    32.5608 H             1 RES     \\n     570 H           20.0046    12.9882     0.4151 H             1 RES     \\n     571 C           15.8947    17.1362    31.4672 C             1 RES     \\n     572 C           15.8333    18.3654    30.8029 C             1 RES     \\n     573 C           15.7789    18.4043    29.4057 C             1 RES     \\n     574 C           15.7863    17.2121    28.6708 C             1 RES     \\n     575 S           15.7167    17.2606    26.8829 S             1 RES     \\n     576 C           15.8476    15.9819    29.3372 C             1 RES     \\n     577 C           15.9019    15.9448    30.7345 C             1 RES     \\n     578 H           15.8277    19.2871    31.3703 H             1 RES     \\n     579 H           15.7317    19.3588    28.8970 H             1 RES     \\n     580 H           15.8536    15.0564    28.7755 H             1 RES     \\n     581 H           15.9494    14.9938    31.2490 H             1 RES     \\n     582 C           15.7167    17.3103    25.1236 C             1 RES     \\n     583 C           15.6552    18.5396    24.4594 C             1 RES     \\n     584 C           15.6009    18.5785    23.0621 C             1 RES     \\n     585 C           15.6083    17.3863    22.3272 C             1 RES     \\n     586 S           15.5387    17.4348    20.5394 S             1 RES     \\n     587 C           15.6696    16.1560    22.9937 C             1 RES     \\n     588 C           15.7238    16.1190    24.3910 C             1 RES     \\n     589 H           15.6497    19.4613    25.0267 H             1 RES     \\n     590 H           15.5537    19.5330    22.5535 H             1 RES     \\n     591 H           15.6756    15.2306    22.4319 H             1 RES     \\n     592 H           15.7714    15.1679    24.9054 H             1 RES     \\n     593 C           15.5387    17.4845    18.7801 C             1 RES     \\n     594 C           15.4772    18.7138    18.1158 C             1 RES     \\n     595 C           15.4229    18.7526    16.7185 C             1 RES     \\n     596 C           15.4303    17.5605    15.9837 C             1 RES     \\n     597 S           15.3607    17.6090    14.1958 S             1 RES     \\n     598 C           15.4915    16.3302    16.6501 C             1 RES     \\n     599 C           15.5458    16.2932    18.0474 C             1 RES     \\n     600 H           15.4717    19.6355    18.6832 H             1 RES     \\n     601 H           15.3756    19.7072    16.2099 H             1 RES     \\n     602 H           15.4976    15.4047    16.0884 H             1 RES     \\n     603 H           15.5934    15.3421    18.5619 H             1 RES     \\n     604 C           15.3607    17.6587    12.4365 C             1 RES     \\n     605 C           15.2992    18.8880    11.7722 C             1 RES     \\n     606 C           15.2449    18.9268    10.3750 C             1 RES     \\n     607 C           15.2523    17.7346     9.6401 C             1 RES     \\n     608 S           15.1827    17.7832     7.8523 S             1 RES     \\n     609 C           15.3135    16.5044    10.3065 C             1 RES     \\n     610 C           15.3678    16.4674    11.7039 C             1 RES     \\n     611 H           15.2937    19.8097    12.3396 H             1 RES     \\n     612 H           15.1976    19.8814     9.8664 H             1 RES     \\n     613 H           15.3196    15.5789     9.7448 H             1 RES     \\n     614 H           15.4154    15.5163    12.2183 H             1 RES     \\n     615 C           15.1827    17.8329     6.0930 C             1 RES     \\n     616 C           15.1212    19.0622     5.4287 C             1 RES     \\n     617 C           15.0668    19.1010     4.0314 C             1 RES     \\n     618 C           15.0743    17.9088     3.2965 C             1 RES     \\n     619 S           15.0046    17.9574     1.5087 S             1 RES     \\n     620 C           15.1355    16.6786     3.9630 C             1 RES     \\n     621 C           15.1898    16.6415     5.3603 C             1 RES     \\n     622 H           15.1157    19.9838     5.9961 H             1 RES     \\n     623 H           15.0196    20.0555     3.5228 H             1 RES     \\n     624 H           15.1416    15.7531     3.4012 H             1 RES     \\n     625 H           15.2374    15.6905     5.8748 H             1 RES     \\n     626 H           15.8947    17.1053    32.5608 H             1 RES     \\n     627 H           15.0046    17.9882     0.4151 H             1 RES     \\n     628 C           20.8947    22.1362    31.4672 C             1 RES     \\n     629 C           20.8333    23.3654    30.8029 C             1 RES     \\n     630 C           20.7789    23.4043    29.4057 C             1 RES     \\n     631 C           20.7863    22.2121    28.6708 C             1 RES     \\n     632 S           20.7167    22.2606    26.8829 S             1 RES     \\n     633 C           20.8476    20.9819    29.3372 C             1 RES     \\n     634 C           20.9019    20.9448    30.7345 C             1 RES     \\n     635 H           20.8277    24.2871    31.3703 H             1 RES     \\n     636 H           20.7317    24.3588    28.8970 H             1 RES     \\n     637 H           20.8536    20.0564    28.7755 H             1 RES     \\n     638 H           20.9494    19.9938    31.2490 H             1 RES     \\n     639 C           20.7167    22.3103    25.1236 C             1 RES     \\n     640 C           20.6552    23.5396    24.4594 C             1 RES     \\n     641 C           20.6009    23.5785    23.0621 C             1 RES     \\n     642 C           20.6083    22.3863    22.3272 C             1 RES     \\n     643 S           20.5387    22.4348    20.5394 S             1 RES     \\n     644 C           20.6696    21.1560    22.9937 C             1 RES     \\n     645 C           20.7238    21.1190    24.3910 C             1 RES     \\n     646 H           20.6497    24.4613    25.0267 H             1 RES     \\n     647 H           20.5537    24.5330    22.5535 H             1 RES     \\n     648 H           20.6756    20.2306    22.4319 H             1 RES     \\n     649 H           20.7714    20.1679    24.9054 H             1 RES     \\n     650 C           20.5387    22.4845    18.7801 C             1 RES     \\n     651 C           20.4772    23.7138    18.1158 C             1 RES     \\n     652 C           20.4229    23.7526    16.7185 C             1 RES     \\n     653 C           20.4303    22.5605    15.9837 C             1 RES     \\n     654 S           20.3607    22.6090    14.1958 S             1 RES     \\n     655 C           20.4915    21.3302    16.6501 C             1 RES     \\n     656 C           20.5458    21.2932    18.0474 C             1 RES     \\n     657 H           20.4717    24.6355    18.6832 H             1 RES     \\n     658 H           20.3756    24.7072    16.2099 H             1 RES     \\n     659 H           20.4976    20.4047    16.0884 H             1 RES     \\n     660 H           20.5934    20.3421    18.5619 H             1 RES     \\n     661 C           20.3607    22.6587    12.4365 C             1 RES     \\n     662 C           20.2992    23.8880    11.7722 C             1 RES     \\n     663 C           20.2449    23.9268    10.3750 C             1 RES     \\n     664 C           20.2523    22.7346     9.6401 C             1 RES     \\n     665 S           20.1827    22.7832     7.8523 S             1 RES     \\n     666 C           20.3135    21.5044    10.3065 C             1 RES     \\n     667 C           20.3678    21.4674    11.7039 C             1 RES     \\n     668 H           20.2937    24.8097    12.3396 H             1 RES     \\n     669 H           20.1976    24.8814     9.8664 H             1 RES     \\n     670 H           20.3196    20.5789     9.7448 H             1 RES     \\n     671 H           20.4154    20.5163    12.2183 H             1 RES     \\n     672 C           20.1827    22.8329     6.0930 C             1 RES     \\n     673 C           20.1212    24.0622     5.4287 C             1 RES     \\n     674 C           20.0668    24.1010     4.0314 C             1 RES     \\n     675 C           20.0743    22.9088     3.2965 C             1 RES     \\n     676 S           20.0046    22.9574     1.5087 S             1 RES     \\n     677 C           20.1355    21.6786     3.9630 C             1 RES     \\n     678 C           20.1898    21.6415     5.3603 C             1 RES     \\n     679 H           20.1157    24.9838     5.9961 H             1 RES     \\n     680 H           20.0196    25.0555     3.5228 H             1 RES     \\n     681 H           20.1416    20.7531     3.4012 H             1 RES     \\n     682 H           20.2374    20.6905     5.8748 H             1 RES     \\n     683 H           20.8947    22.1053    32.5608 H             1 RES     \\n     684 H           20.0046    22.9882     0.4151 H             1 RES     \\n     685 C           15.8947    27.1362    31.4672 C             1 RES     \\n     686 C           15.8333    28.3654    30.8029 C             1 RES     \\n     687 C           15.7789    28.4043    29.4057 C             1 RES     \\n     688 C           15.7863    27.2121    28.6708 C             1 RES     \\n     689 S           15.7167    27.2606    26.8829 S             1 RES     \\n     690 C           15.8476    25.9819    29.3372 C             1 RES     \\n     691 C           15.9019    25.9448    30.7345 C             1 RES     \\n     692 H           15.8277    29.2871    31.3703 H             1 RES     \\n     693 H           15.7317    29.3588    28.8970 H             1 RES     \\n     694 H           15.8536    25.0564    28.7755 H             1 RES     \\n     695 H           15.9494    24.9938    31.2490 H             1 RES     \\n     696 C           15.7167    27.3103    25.1236 C             1 RES     \\n     697 C           15.6552    28.5396    24.4594 C             1 RES     \\n     698 C           15.6009    28.5785    23.0621 C             1 RES     \\n     699 C           15.6083    27.3863    22.3272 C             1 RES     \\n     700 S           15.5387    27.4348    20.5394 S             1 RES     \\n     701 C           15.6696    26.1560    22.9937 C             1 RES     \\n     702 C           15.7238    26.1190    24.3910 C             1 RES     \\n     703 H           15.6497    29.4613    25.0267 H             1 RES     \\n     704 H           15.5537    29.5330    22.5535 H             1 RES     \\n     705 H           15.6756    25.2306    22.4319 H             1 RES     \\n     706 H           15.7714    25.1679    24.9054 H             1 RES     \\n     707 C           15.5387    27.4845    18.7801 C             1 RES     \\n     708 C           15.4772    28.7138    18.1158 C             1 RES     \\n     709 C           15.4229    28.7526    16.7185 C             1 RES     \\n     710 C           15.4303    27.5605    15.9837 C             1 RES     \\n     711 S           15.3607    27.6090    14.1958 S             1 RES     \\n     712 C           15.4915    26.3302    16.6501 C             1 RES     \\n     713 C           15.5458    26.2932    18.0474 C             1 RES     \\n     714 H           15.4717    29.6355    18.6832 H             1 RES     \\n     715 H           15.3756    29.7072    16.2099 H             1 RES     \\n     716 H           15.4976    25.4047    16.0884 H             1 RES     \\n     717 H           15.5934    25.3421    18.5619 H             1 RES     \\n     718 C           15.3607    27.6587    12.4365 C             1 RES     \\n     719 C           15.2992    28.8880    11.7722 C             1 RES     \\n     720 C           15.2449    28.9268    10.3750 C             1 RES     \\n     721 C           15.2523    27.7346     9.6401 C             1 RES     \\n     722 S           15.1827    27.7832     7.8523 S             1 RES     \\n     723 C           15.3135    26.5044    10.3065 C             1 RES     \\n     724 C           15.3678    26.4674    11.7039 C             1 RES     \\n     725 H           15.2937    29.8097    12.3396 H             1 RES     \\n     726 H           15.1976    29.8814     9.8664 H             1 RES     \\n     727 H           15.3196    25.5789     9.7448 H             1 RES     \\n     728 H           15.4154    25.5163    12.2183 H             1 RES     \\n     729 C           15.1827    27.8329     6.0930 C             1 RES     \\n     730 C           15.1212    29.0622     5.4287 C             1 RES     \\n     731 C           15.0668    29.1010     4.0314 C             1 RES     \\n     732 C           15.0743    27.9088     3.2965 C             1 RES     \\n     733 S           15.0046    27.9574     1.5087 S             1 RES     \\n     734 C           15.1355    26.6786     3.9630 C             1 RES     \\n     735 C           15.1898    26.6415     5.3603 C             1 RES     \\n     736 H           15.1157    29.9838     5.9961 H             1 RES     \\n     737 H           15.0196    30.0555     3.5228 H             1 RES     \\n     738 H           15.1416    25.7531     3.4012 H             1 RES     \\n     739 H           15.2374    25.6905     5.8748 H             1 RES     \\n     740 H           15.8947    27.1053    32.5608 H             1 RES     \\n     741 H           15.0046    27.9882     0.4151 H             1 RES     \\n     742 C           20.8947    32.1362    31.4672 C             1 RES     \\n     743 C           20.8333    33.3654    30.8029 C             1 RES     \\n     744 C           20.7789    33.4043    29.4057 C             1 RES     \\n     745 C           20.7863    32.2121    28.6708 C             1 RES     \\n     746 S           20.7167    32.2606    26.8829 S             1 RES     \\n     747 C           20.8476    30.9819    29.3372 C             1 RES     \\n     748 C           20.9019    30.9448    30.7345 C             1 RES     \\n     749 H           20.8277    34.2871    31.3703 H             1 RES     \\n     750 H           20.7317    34.3588    28.8970 H             1 RES     \\n     751 H           20.8536    30.0564    28.7755 H             1 RES     \\n     752 H           20.9494    29.9938    31.2490 H             1 RES     \\n     753 C           20.7167    32.3103    25.1236 C             1 RES     \\n     754 C           20.6552    33.5396    24.4594 C             1 RES     \\n     755 C           20.6009    33.5785    23.0621 C             1 RES     \\n     756 C           20.6083    32.3863    22.3272 C             1 RES     \\n     757 S           20.5387    32.4348    20.5394 S             1 RES     \\n     758 C           20.6696    31.1560    22.9937 C             1 RES     \\n     759 C           20.7238    31.1190    24.3910 C             1 RES     \\n     760 H           20.6497    34.4613    25.0267 H             1 RES     \\n     761 H           20.5537    34.5330    22.5535 H             1 RES     \\n     762 H           20.6756    30.2306    22.4319 H             1 RES     \\n     763 H           20.7714    30.1679    24.9054 H             1 RES     \\n     764 C           20.5387    32.4845    18.7801 C             1 RES     \\n     765 C           20.4772    33.7138    18.1158 C             1 RES     \\n     766 C           20.4229    33.7526    16.7185 C             1 RES     \\n     767 C           20.4303    32.5605    15.9837 C             1 RES     \\n     768 S           20.3607    32.6090    14.1958 S             1 RES     \\n     769 C           20.4915    31.3302    16.6501 C             1 RES     \\n     770 C           20.5458    31.2932    18.0474 C             1 RES     \\n     771 H           20.4717    34.6355    18.6832 H             1 RES     \\n     772 H           20.3756    34.7072    16.2099 H             1 RES     \\n     773 H           20.4976    30.4047    16.0884 H             1 RES     \\n     774 H           20.5934    30.3421    18.5619 H             1 RES     \\n     775 C           20.3607    32.6587    12.4365 C             1 RES     \\n     776 C           20.2992    33.8880    11.7722 C             1 RES     \\n     777 C           20.2449    33.9268    10.3750 C             1 RES     \\n     778 C           20.2523    32.7346     9.6401 C             1 RES     \\n     779 S           20.1827    32.7832     7.8523 S             1 RES     \\n     780 C           20.3135    31.5044    10.3065 C             1 RES     \\n     781 C           20.3678    31.4674    11.7039 C             1 RES     \\n     782 H           20.2937    34.8097    12.3396 H             1 RES     \\n     783 H           20.1976    34.8814     9.8664 H             1 RES     \\n     784 H           20.3196    30.5789     9.7448 H             1 RES     \\n     785 H           20.4154    30.5163    12.2183 H             1 RES     \\n     786 C           20.1827    32.8329     6.0930 C             1 RES     \\n     787 C           20.1212    34.0622     5.4287 C             1 RES     \\n     788 C           20.0668    34.1010     4.0314 C             1 RES     \\n     789 C           20.0743    32.9088     3.2965 C             1 RES     \\n     790 S           20.0046    32.9574     1.5087 S             1 RES     \\n     791 C           20.1355    31.6786     3.9630 C             1 RES     \\n     792 C           20.1898    31.6415     5.3603 C             1 RES     \\n     793 H           20.1157    34.9838     5.9961 H             1 RES     \\n     794 H           20.0196    35.0555     3.5228 H             1 RES     \\n     795 H           20.1416    30.7531     3.4012 H             1 RES     \\n     796 H           20.2374    30.6905     5.8748 H             1 RES     \\n     797 H           20.8947    32.1053    32.5608 H             1 RES     \\n     798 H           20.0046    32.9882     0.4151 H             1 RES     \\n     799 C           15.8947    37.1362    31.4672 C             1 RES     \\n     800 C           15.8333    38.3654    30.8029 C             1 RES     \\n     801 C           15.7789    38.4043    29.4057 C             1 RES     \\n     802 C           15.7863    37.2121    28.6708 C             1 RES     \\n     803 S           15.7167    37.2606    26.8829 S             1 RES     \\n     804 C           15.8476    35.9819    29.3372 C             1 RES     \\n     805 C           15.9019    35.9448    30.7345 C             1 RES     \\n     806 H           15.8277    39.2871    31.3703 H             1 RES     \\n     807 H           15.7317    39.3588    28.8970 H             1 RES     \\n     808 H           15.8536    35.0564    28.7755 H             1 RES     \\n     809 H           15.9494    34.9938    31.2490 H             1 RES     \\n     810 C           15.7167    37.3103    25.1236 C             1 RES     \\n     811 C           15.6552    38.5396    24.4594 C             1 RES     \\n     812 C           15.6009    38.5785    23.0621 C             1 RES     \\n     813 C           15.6083    37.3863    22.3272 C             1 RES     \\n     814 S           15.5387    37.4348    20.5394 S             1 RES     \\n     815 C           15.6696    36.1560    22.9937 C             1 RES     \\n     816 C           15.7238    36.1190    24.3910 C             1 RES     \\n     817 H           15.6497    39.4613    25.0267 H             1 RES     \\n     818 H           15.5537    39.5330    22.5535 H             1 RES     \\n     819 H           15.6756    35.2306    22.4319 H             1 RES     \\n     820 H           15.7714    35.1679    24.9054 H             1 RES     \\n     821 C           15.5387    37.4845    18.7801 C             1 RES     \\n     822 C           15.4772    38.7138    18.1158 C             1 RES     \\n     823 C           15.4229    38.7526    16.7185 C             1 RES     \\n     824 C           15.4303    37.5605    15.9837 C             1 RES     \\n     825 S           15.3607    37.6090    14.1958 S             1 RES     \\n     826 C           15.4915    36.3302    16.6501 C             1 RES     \\n     827 C           15.5458    36.2932    18.0474 C             1 RES     \\n     828 H           15.4717    39.6355    18.6832 H             1 RES     \\n     829 H           15.3756    39.7072    16.2099 H             1 RES     \\n     830 H           15.4976    35.4047    16.0884 H             1 RES     \\n     831 H           15.5934    35.3421    18.5619 H             1 RES     \\n     832 C           15.3607    37.6587    12.4365 C             1 RES     \\n     833 C           15.2992    38.8880    11.7722 C             1 RES     \\n     834 C           15.2449    38.9268    10.3750 C             1 RES     \\n     835 C           15.2523    37.7346     9.6401 C             1 RES     \\n     836 S           15.1827    37.7832     7.8523 S             1 RES     \\n     837 C           15.3135    36.5044    10.3065 C             1 RES     \\n     838 C           15.3678    36.4674    11.7039 C             1 RES     \\n     839 H           15.2937    39.8097    12.3396 H             1 RES     \\n     840 H           15.1976    39.8814     9.8664 H             1 RES     \\n     841 H           15.3196    35.5789     9.7448 H             1 RES     \\n     842 H           15.4154    35.5163    12.2183 H             1 RES     \\n     843 C           15.1827    37.8329     6.0930 C             1 RES     \\n     844 C           15.1212    39.0622     5.4287 C             1 RES     \\n     845 C           15.0668    39.1010     4.0314 C             1 RES     \\n     846 C           15.0743    37.9088     3.2965 C             1 RES     \\n     847 S           15.0046    37.9574     1.5087 S             1 RES     \\n     848 C           15.1355    36.6786     3.9630 C             1 RES     \\n     849 C           15.1898    36.6415     5.3603 C             1 RES     \\n     850 H           15.1157    39.9838     5.9961 H             1 RES     \\n     851 H           15.0196    40.0555     3.5228 H             1 RES     \\n     852 H           15.1416    35.7531     3.4012 H             1 RES     \\n     853 H           15.2374    35.6905     5.8748 H             1 RES     \\n     854 H           15.8947    37.1053    32.5608 H             1 RES     \\n     855 H           15.0046    37.9882     0.4151 H             1 RES     \\n     856 C           20.8947    42.1362    31.4672 C             1 RES     \\n     857 C           20.8333    43.3654    30.8029 C             1 RES     \\n     858 C           20.7789    43.4043    29.4057 C             1 RES     \\n     859 C           20.7863    42.2121    28.6708 C             1 RES     \\n     860 S           20.7167    42.2606    26.8829 S             1 RES     \\n     861 C           20.8476    40.9819    29.3372 C             1 RES     \\n     862 C           20.9019    40.9448    30.7345 C             1 RES     \\n     863 H           20.8277    44.2871    31.3703 H             1 RES     \\n     864 H           20.7317    44.3588    28.8970 H             1 RES     \\n     865 H           20.8536    40.0564    28.7755 H             1 RES     \\n     866 H           20.9494    39.9938    31.2490 H             1 RES     \\n     867 C           20.7167    42.3103    25.1236 C             1 RES     \\n     868 C           20.6552    43.5396    24.4594 C             1 RES     \\n     869 C           20.6009    43.5785    23.0621 C             1 RES     \\n     870 C           20.6083    42.3863    22.3272 C             1 RES     \\n     871 S           20.5387    42.4348    20.5394 S             1 RES     \\n     872 C           20.6696    41.1560    22.9937 C             1 RES     \\n     873 C           20.7238    41.1190    24.3910 C             1 RES     \\n     874 H           20.6497    44.4613    25.0267 H             1 RES     \\n     875 H           20.5537    44.5330    22.5535 H             1 RES     \\n     876 H           20.6756    40.2306    22.4319 H             1 RES     \\n     877 H           20.7714    40.1679    24.9054 H             1 RES     \\n     878 C           20.5387    42.4845    18.7801 C             1 RES     \\n     879 C           20.4772    43.7138    18.1158 C             1 RES     \\n     880 C           20.4229    43.7526    16.7185 C             1 RES     \\n     881 C           20.4303    42.5605    15.9837 C             1 RES     \\n     882 S           20.3607    42.6090    14.1958 S             1 RES     \\n     883 C           20.4915    41.3302    16.6501 C             1 RES     \\n     884 C           20.5458    41.2932    18.0474 C             1 RES     \\n     885 H           20.4717    44.6355    18.6832 H             1 RES     \\n     886 H           20.3756    44.7072    16.2099 H             1 RES     \\n     887 H           20.4976    40.4047    16.0884 H             1 RES     \\n     888 H           20.5934    40.3421    18.5619 H             1 RES     \\n     889 C           20.3607    42.6587    12.4365 C             1 RES     \\n     890 C           20.2992    43.8880    11.7722 C             1 RES     \\n     891 C           20.2449    43.9268    10.3750 C             1 RES     \\n     892 C           20.2523    42.7346     9.6401 C             1 RES     \\n     893 S           20.1827    42.7832     7.8523 S             1 RES     \\n     894 C           20.3135    41.5044    10.3065 C             1 RES     \\n     895 C           20.3678    41.4674    11.7039 C             1 RES     \\n     896 H           20.2937    44.8097    12.3396 H             1 RES     \\n     897 H           20.1976    44.8814     9.8664 H             1 RES     \\n     898 H           20.3196    40.5789     9.7448 H             1 RES     \\n     899 H           20.4154    40.5163    12.2183 H             1 RES     \\n     900 C           20.1827    42.8329     6.0930 C             1 RES     \\n     901 C           20.1212    44.0622     5.4287 C             1 RES     \\n     902 C           20.0668    44.1010     4.0314 C             1 RES     \\n     903 C           20.0743    42.9088     3.2965 C             1 RES     \\n     904 S           20.0046    42.9574     1.5087 S             1 RES     \\n     905 C           20.1355    41.6786     3.9630 C             1 RES     \\n     906 C           20.1898    41.6415     5.3603 C             1 RES     \\n     907 H           20.1157    44.9838     5.9961 H             1 RES     \\n     908 H           20.0196    45.0555     3.5228 H             1 RES     \\n     909 H           20.1416    40.7531     3.4012 H             1 RES     \\n     910 H           20.2374    40.6905     5.8748 H             1 RES     \\n     911 H           20.8947    42.1053    32.5608 H             1 RES     \\n     912 H           20.0046    42.9882     0.4151 H             1 RES     \\n     913 C           25.8947     7.1362    31.4672 C             1 RES     \\n     914 C           25.8333     8.3654    30.8029 C             1 RES     \\n     915 C           25.7789     8.4043    29.4057 C             1 RES     \\n     916 C           25.7863     7.2121    28.6708 C             1 RES     \\n     917 S           25.7167     7.2606    26.8829 S             1 RES     \\n     918 C           25.8476     5.9819    29.3372 C             1 RES     \\n     919 C           25.9019     5.9448    30.7345 C             1 RES     \\n     920 H           25.8277     9.2871    31.3703 H             1 RES     \\n     921 H           25.7317     9.3588    28.8970 H             1 RES     \\n     922 H           25.8536     5.0564    28.7755 H             1 RES     \\n     923 H           25.9494     4.9938    31.2490 H             1 RES     \\n     924 C           25.7167     7.3103    25.1236 C             1 RES     \\n     925 C           25.6552     8.5396    24.4594 C             1 RES     \\n     926 C           25.6009     8.5785    23.0621 C             1 RES     \\n     927 C           25.6083     7.3863    22.3272 C             1 RES     \\n     928 S           25.5387     7.4348    20.5394 S             1 RES     \\n     929 C           25.6696     6.1560    22.9937 C             1 RES     \\n     930 C           25.7238     6.1190    24.3910 C             1 RES     \\n     931 H           25.6497     9.4613    25.0267 H             1 RES     \\n     932 H           25.5537     9.5330    22.5535 H             1 RES     \\n     933 H           25.6756     5.2306    22.4319 H             1 RES     \\n     934 H           25.7714     5.1679    24.9054 H             1 RES     \\n     935 C           25.5387     7.4845    18.7801 C             1 RES     \\n     936 C           25.4772     8.7138    18.1158 C             1 RES     \\n     937 C           25.4229     8.7526    16.7185 C             1 RES     \\n     938 C           25.4303     7.5605    15.9837 C             1 RES     \\n     939 S           25.3607     7.6090    14.1958 S             1 RES     \\n     940 C           25.4915     6.3302    16.6501 C             1 RES     \\n     941 C           25.5458     6.2932    18.0474 C             1 RES     \\n     942 H           25.4717     9.6355    18.6832 H             1 RES     \\n     943 H           25.3756     9.7072    16.2099 H             1 RES     \\n     944 H           25.4976     5.4047    16.0884 H             1 RES     \\n     945 H           25.5934     5.3421    18.5619 H             1 RES     \\n     946 C           25.3607     7.6587    12.4365 C             1 RES     \\n     947 C           25.2992     8.8880    11.7722 C             1 RES     \\n     948 C           25.2449     8.9268    10.3750 C             1 RES     \\n     949 C           25.2523     7.7346     9.6401 C             1 RES     \\n     950 S           25.1827     7.7832     7.8523 S             1 RES     \\n     951 C           25.3135     6.5044    10.3065 C             1 RES     \\n     952 C           25.3678     6.4674    11.7039 C             1 RES     \\n     953 H           25.2937     9.8097    12.3396 H             1 RES     \\n     954 H           25.1976     9.8814     9.8664 H             1 RES     \\n     955 H           25.3196     5.5789     9.7448 H             1 RES     \\n     956 H           25.4154     5.5163    12.2183 H             1 RES     \\n     957 C           25.1827     7.8329     6.0930 C             1 RES     \\n     958 C           25.1212     9.0622     5.4287 C             1 RES     \\n     959 C           25.0668     9.1010     4.0314 C             1 RES     \\n     960 C           25.0743     7.9088     3.2965 C             1 RES     \\n     961 S           25.0046     7.9574     1.5087 S             1 RES     \\n     962 C           25.1355     6.6786     3.9630 C             1 RES     \\n     963 C           25.1898     6.6415     5.3603 C             1 RES     \\n     964 H           25.1157     9.9838     5.9961 H             1 RES     \\n     965 H           25.0196    10.0555     3.5228 H             1 RES     \\n     966 H           25.1416     5.7531     3.4012 H             1 RES     \\n     967 H           25.2374     5.6905     5.8748 H             1 RES     \\n     968 H           25.8947     7.1053    32.5608 H             1 RES     \\n     969 H           25.0046     7.9882     0.4151 H             1 RES     \\n     970 C           30.8947    12.1362    31.4672 C             1 RES     \\n     971 C           30.8333    13.3654    30.8029 C             1 RES     \\n     972 C           30.7789    13.4043    29.4057 C             1 RES     \\n     973 C           30.7863    12.2121    28.6708 C             1 RES     \\n     974 S           30.7167    12.2606    26.8829 S             1 RES     \\n     975 C           30.8476    10.9819    29.3372 C             1 RES     \\n     976 C           30.9019    10.9448    30.7345 C             1 RES     \\n     977 H           30.8277    14.2871    31.3703 H             1 RES     \\n     978 H           30.7317    14.3588    28.8970 H             1 RES     \\n     979 H           30.8536    10.0564    28.7755 H             1 RES     \\n     980 H           30.9494     9.9938    31.2490 H             1 RES     \\n     981 C           30.7167    12.3103    25.1236 C             1 RES     \\n     982 C           30.6552    13.5396    24.4594 C             1 RES     \\n     983 C           30.6009    13.5785    23.0621 C             1 RES     \\n     984 C           30.6083    12.3863    22.3272 C             1 RES     \\n     985 S           30.5387    12.4348    20.5394 S             1 RES     \\n     986 C           30.6696    11.1560    22.9937 C             1 RES     \\n     987 C           30.7238    11.1190    24.3910 C             1 RES     \\n     988 H           30.6497    14.4613    25.0267 H             1 RES     \\n     989 H           30.5537    14.5330    22.5535 H             1 RES     \\n     990 H           30.6756    10.2306    22.4319 H             1 RES     \\n     991 H           30.7714    10.1679    24.9054 H             1 RES     \\n     992 C           30.5387    12.4845    18.7801 C             1 RES     \\n     993 C           30.4772    13.7138    18.1158 C             1 RES     \\n     994 C           30.4229    13.7526    16.7185 C             1 RES     \\n     995 C           30.4303    12.5605    15.9837 C             1 RES     \\n     996 S           30.3607    12.6090    14.1958 S             1 RES     \\n     997 C           30.4915    11.3302    16.6501 C             1 RES     \\n     998 C           30.5458    11.2932    18.0474 C             1 RES     \\n     999 H           30.4717    14.6355    18.6832 H             1 RES     \\n    1000 H           30.3756    14.7072    16.2099 H             1 RES     \\n    1001 H           30.4976    10.4047    16.0884 H             1 RES     \\n    1002 H           30.5934    10.3421    18.5619 H             1 RES     \\n    1003 C           30.3607    12.6587    12.4365 C             1 RES     \\n    1004 C           30.2992    13.8880    11.7722 C             1 RES     \\n    1005 C           30.2449    13.9268    10.3750 C             1 RES     \\n    1006 C           30.2523    12.7346     9.6401 C             1 RES     \\n    1007 S           30.1827    12.7832     7.8523 S             1 RES     \\n    1008 C           30.3135    11.5044    10.3065 C             1 RES     \\n    1009 C           30.3678    11.4674    11.7039 C             1 RES     \\n    1010 H           30.2937    14.8097    12.3396 H             1 RES     \\n    1011 H           30.1976    14.8814     9.8664 H             1 RES     \\n    1012 H           30.3196    10.5789     9.7448 H             1 RES     \\n    1013 H           30.4154    10.5163    12.2183 H             1 RES     \\n    1014 C           30.1827    12.8329     6.0930 C             1 RES     \\n    1015 C           30.1212    14.0622     5.4287 C             1 RES     \\n    1016 C           30.0668    14.1010     4.0314 C             1 RES     \\n    1017 C           30.0743    12.9088     3.2965 C             1 RES     \\n    1018 S           30.0046    12.9574     1.5087 S             1 RES     \\n    1019 C           30.1355    11.6786     3.9630 C             1 RES     \\n    1020 C           30.1898    11.6415     5.3603 C             1 RES     \\n    1021 H           30.1157    14.9838     5.9961 H             1 RES     \\n    1022 H           30.0196    15.0555     3.5228 H             1 RES     \\n    1023 H           30.1416    10.7531     3.4012 H             1 RES     \\n    1024 H           30.2374    10.6905     5.8748 H             1 RES     \\n    1025 H           30.8947    12.1053    32.5608 H             1 RES     \\n    1026 H           30.0046    12.9882     0.4151 H             1 RES     \\n    1027 C           25.8947    17.1362    31.4672 C             1 RES     \\n    1028 C           25.8333    18.3654    30.8029 C             1 RES     \\n    1029 C           25.7789    18.4043    29.4057 C             1 RES     \\n    1030 C           25.7863    17.2121    28.6708 C             1 RES     \\n    1031 S           25.7167    17.2606    26.8829 S             1 RES     \\n    1032 C           25.8476    15.9819    29.3372 C             1 RES     \\n    1033 C           25.9019    15.9448    30.7345 C             1 RES     \\n    1034 H           25.8277    19.2871    31.3703 H             1 RES     \\n    1035 H           25.7317    19.3588    28.8970 H             1 RES     \\n    1036 H           25.8536    15.0564    28.7755 H             1 RES     \\n    1037 H           25.9494    14.9938    31.2490 H             1 RES     \\n    1038 C           25.7167    17.3103    25.1236 C             1 RES     \\n    1039 C           25.6552    18.5396    24.4594 C             1 RES     \\n    1040 C           25.6009    18.5785    23.0621 C             1 RES     \\n    1041 C           25.6083    17.3863    22.3272 C             1 RES     \\n    1042 S           25.5387    17.4348    20.5394 S             1 RES     \\n    1043 C           25.6696    16.1560    22.9937 C             1 RES     \\n    1044 C           25.7238    16.1190    24.3910 C             1 RES     \\n    1045 H           25.6497    19.4613    25.0267 H             1 RES     \\n    1046 H           25.5537    19.5330    22.5535 H             1 RES     \\n    1047 H           25.6756    15.2306    22.4319 H             1 RES     \\n    1048 H           25.7714    15.1679    24.9054 H             1 RES     \\n    1049 C           25.5387    17.4845    18.7801 C             1 RES     \\n    1050 C           25.4772    18.7138    18.1158 C             1 RES     \\n    1051 C           25.4229    18.7526    16.7185 C             1 RES     \\n    1052 C           25.4303    17.5605    15.9837 C             1 RES     \\n    1053 S           25.3607    17.6090    14.1958 S             1 RES     \\n    1054 C           25.4915    16.3302    16.6501 C             1 RES     \\n    1055 C           25.5458    16.2932    18.0474 C             1 RES     \\n    1056 H           25.4717    19.6355    18.6832 H             1 RES     \\n    1057 H           25.3756    19.7072    16.2099 H             1 RES     \\n    1058 H           25.4976    15.4047    16.0884 H             1 RES     \\n    1059 H           25.5934    15.3421    18.5619 H             1 RES     \\n    1060 C           25.3607    17.6587    12.4365 C             1 RES     \\n    1061 C           25.2992    18.8880    11.7722 C             1 RES     \\n    1062 C           25.2449    18.9268    10.3750 C             1 RES     \\n    1063 C           25.2523    17.7346     9.6401 C             1 RES     \\n    1064 S           25.1827    17.7832     7.8523 S             1 RES     \\n    1065 C           25.3135    16.5044    10.3065 C             1 RES     \\n    1066 C           25.3678    16.4674    11.7039 C             1 RES     \\n    1067 H           25.2937    19.8097    12.3396 H             1 RES     \\n    1068 H           25.1976    19.8814     9.8664 H             1 RES     \\n    1069 H           25.3196    15.5789     9.7448 H             1 RES     \\n    1070 H           25.4154    15.5163    12.2183 H             1 RES     \\n    1071 C           25.1827    17.8329     6.0930 C             1 RES     \\n    1072 C           25.1212    19.0622     5.4287 C             1 RES     \\n    1073 C           25.0668    19.1010     4.0314 C             1 RES     \\n    1074 C           25.0743    17.9088     3.2965 C             1 RES     \\n    1075 S           25.0046    17.9574     1.5087 S             1 RES     \\n    1076 C           25.1355    16.6786     3.9630 C             1 RES     \\n    1077 C           25.1898    16.6415     5.3603 C             1 RES     \\n    1078 H           25.1157    19.9838     5.9961 H             1 RES     \\n    1079 H           25.0196    20.0555     3.5228 H             1 RES     \\n    1080 H           25.1416    15.7531     3.4012 H             1 RES     \\n    1081 H           25.2374    15.6905     5.8748 H             1 RES     \\n    1082 H           25.8947    17.1053    32.5608 H             1 RES     \\n    1083 H           25.0046    17.9882     0.4151 H             1 RES     \\n    1084 C           30.8947    22.1362    31.4672 C             1 RES     \\n    1085 C           30.8333    23.3654    30.8029 C             1 RES     \\n    1086 C           30.7789    23.4043    29.4057 C             1 RES     \\n    1087 C           30.7863    22.2121    28.6708 C             1 RES     \\n    1088 S           30.7167    22.2606    26.8829 S             1 RES     \\n    1089 C           30.8476    20.9819    29.3372 C             1 RES     \\n    1090 C           30.9019    20.9448    30.7345 C             1 RES     \\n    1091 H           30.8277    24.2871    31.3703 H             1 RES     \\n    1092 H           30.7317    24.3588    28.8970 H             1 RES     \\n    1093 H           30.8536    20.0564    28.7755 H             1 RES     \\n    1094 H           30.9494    19.9938    31.2490 H             1 RES     \\n    1095 C           30.7167    22.3103    25.1236 C             1 RES     \\n    1096 C           30.6552    23.5396    24.4594 C             1 RES     \\n    1097 C           30.6009    23.5785    23.0621 C             1 RES     \\n    1098 C           30.6083    22.3863    22.3272 C             1 RES     \\n    1099 S           30.5387    22.4348    20.5394 S             1 RES     \\n    1100 C           30.6696    21.1560    22.9937 C             1 RES     \\n    1101 C           30.7238    21.1190    24.3910 C             1 RES     \\n    1102 H           30.6497    24.4613    25.0267 H             1 RES     \\n    1103 H           30.5537    24.5330    22.5535 H             1 RES     \\n    1104 H           30.6756    20.2306    22.4319 H             1 RES     \\n    1105 H           30.7714    20.1679    24.9054 H             1 RES     \\n    1106 C           30.5387    22.4845    18.7801 C             1 RES     \\n    1107 C           30.4772    23.7138    18.1158 C             1 RES     \\n    1108 C           30.4229    23.7526    16.7185 C             1 RES     \\n    1109 C           30.4303    22.5605    15.9837 C             1 RES     \\n    1110 S           30.3607    22.6090    14.1958 S             1 RES     \\n    1111 C           30.4915    21.3302    16.6501 C             1 RES     \\n    1112 C           30.5458    21.2932    18.0474 C             1 RES     \\n    1113 H           30.4717    24.6355    18.6832 H             1 RES     \\n    1114 H           30.3756    24.7072    16.2099 H             1 RES     \\n    1115 H           30.4976    20.4047    16.0884 H             1 RES     \\n    1116 H           30.5934    20.3421    18.5619 H             1 RES     \\n    1117 C           30.3607    22.6587    12.4365 C             1 RES     \\n    1118 C           30.2992    23.8880    11.7722 C             1 RES     \\n    1119 C           30.2449    23.9268    10.3750 C             1 RES     \\n    1120 C           30.2523    22.7346     9.6401 C             1 RES     \\n    1121 S           30.1827    22.7832     7.8523 S             1 RES     \\n    1122 C           30.3135    21.5044    10.3065 C             1 RES     \\n    1123 C           30.3678    21.4674    11.7039 C             1 RES     \\n    1124 H           30.2937    24.8097    12.3396 H             1 RES     \\n    1125 H           30.1976    24.8814     9.8664 H             1 RES     \\n    1126 H           30.3196    20.5789     9.7448 H             1 RES     \\n    1127 H           30.4154    20.5163    12.2183 H             1 RES     \\n    1128 C           30.1827    22.8329     6.0930 C             1 RES     \\n    1129 C           30.1212    24.0622     5.4287 C             1 RES     \\n    1130 C           30.0668    24.1010     4.0314 C             1 RES     \\n    1131 C           30.0743    22.9088     3.2965 C             1 RES     \\n    1132 S           30.0046    22.9574     1.5087 S             1 RES     \\n    1133 C           30.1355    21.6786     3.9630 C             1 RES     \\n    1134 C           30.1898    21.6415     5.3603 C             1 RES     \\n    1135 H           30.1157    24.9838     5.9961 H             1 RES     \\n    1136 H           30.0196    25.0555     3.5228 H             1 RES     \\n    1137 H           30.1416    20.7531     3.4012 H             1 RES     \\n    1138 H           30.2374    20.6905     5.8748 H             1 RES     \\n    1139 H           30.8947    22.1053    32.5608 H             1 RES     \\n    1140 H           30.0046    22.9882     0.4151 H             1 RES     \\n    1141 C           25.8947    27.1362    31.4672 C             1 RES     \\n    1142 C           25.8333    28.3654    30.8029 C             1 RES     \\n    1143 C           25.7789    28.4043    29.4057 C             1 RES     \\n    1144 C           25.7863    27.2121    28.6708 C             1 RES     \\n    1145 S           25.7167    27.2606    26.8829 S             1 RES     \\n    1146 C           25.8476    25.9819    29.3372 C             1 RES     \\n    1147 C           25.9019    25.9448    30.7345 C             1 RES     \\n    1148 H           25.8277    29.2871    31.3703 H             1 RES     \\n    1149 H           25.7317    29.3588    28.8970 H             1 RES     \\n    1150 H           25.8536    25.0564    28.7755 H             1 RES     \\n    1151 H           25.9494    24.9938    31.2490 H             1 RES     \\n    1152 C           25.7167    27.3103    25.1236 C             1 RES     \\n    1153 C           25.6552    28.5396    24.4594 C             1 RES     \\n    1154 C           25.6009    28.5785    23.0621 C             1 RES     \\n    1155 C           25.6083    27.3863    22.3272 C             1 RES     \\n    1156 S           25.5387    27.4348    20.5394 S             1 RES     \\n    1157 C           25.6696    26.1560    22.9937 C             1 RES     \\n    1158 C           25.7238    26.1190    24.3910 C             1 RES     \\n    1159 H           25.6497    29.4613    25.0267 H             1 RES     \\n    1160 H           25.5537    29.5330    22.5535 H             1 RES     \\n    1161 H           25.6756    25.2306    22.4319 H             1 RES     \\n    1162 H           25.7714    25.1679    24.9054 H             1 RES     \\n    1163 C           25.5387    27.4845    18.7801 C             1 RES     \\n    1164 C           25.4772    28.7138    18.1158 C             1 RES     \\n    1165 C           25.4229    28.7526    16.7185 C             1 RES     \\n    1166 C           25.4303    27.5605    15.9837 C             1 RES     \\n    1167 S           25.3607    27.6090    14.1958 S             1 RES     \\n    1168 C           25.4915    26.3302    16.6501 C             1 RES     \\n    1169 C           25.5458    26.2932    18.0474 C             1 RES     \\n    1170 H           25.4717    29.6355    18.6832 H             1 RES     \\n    1171 H           25.3756    29.7072    16.2099 H             1 RES     \\n    1172 H           25.4976    25.4047    16.0884 H             1 RES     \\n    1173 H           25.5934    25.3421    18.5619 H             1 RES     \\n    1174 C           25.3607    27.6587    12.4365 C             1 RES     \\n    1175 C           25.2992    28.8880    11.7722 C             1 RES     \\n    1176 C           25.2449    28.9268    10.3750 C             1 RES     \\n    1177 C           25.2523    27.7346     9.6401 C             1 RES     \\n    1178 S           25.1827    27.7832     7.8523 S             1 RES     \\n    1179 C           25.3135    26.5044    10.3065 C             1 RES     \\n    1180 C           25.3678    26.4674    11.7039 C             1 RES     \\n    1181 H           25.2937    29.8097    12.3396 H             1 RES     \\n    1182 H           25.1976    29.8814     9.8664 H             1 RES     \\n    1183 H           25.3196    25.5789     9.7448 H             1 RES     \\n    1184 H           25.4154    25.5163    12.2183 H             1 RES     \\n    1185 C           25.1827    27.8329     6.0930 C             1 RES     \\n    1186 C           25.1212    29.0622     5.4287 C             1 RES     \\n    1187 C           25.0668    29.1010     4.0314 C             1 RES     \\n    1188 C           25.0743    27.9088     3.2965 C             1 RES     \\n    1189 S           25.0046    27.9574     1.5087 S             1 RES     \\n    1190 C           25.1355    26.6786     3.9630 C             1 RES     \\n    1191 C           25.1898    26.6415     5.3603 C             1 RES     \\n    1192 H           25.1157    29.9838     5.9961 H             1 RES     \\n    1193 H           25.0196    30.0555     3.5228 H             1 RES     \\n    1194 H           25.1416    25.7531     3.4012 H             1 RES     \\n    1195 H           25.2374    25.6905     5.8748 H             1 RES     \\n    1196 H           25.8947    27.1053    32.5608 H             1 RES     \\n    1197 H           25.0046    27.9882     0.4151 H             1 RES     \\n    1198 C           30.8947    32.1362    31.4672 C             1 RES     \\n    1199 C           30.8333    33.3654    30.8029 C             1 RES     \\n    1200 C           30.7789    33.4043    29.4057 C             1 RES     \\n    1201 C           30.7863    32.2121    28.6708 C             1 RES     \\n    1202 S           30.7167    32.2606    26.8829 S             1 RES     \\n    1203 C           30.8476    30.9819    29.3372 C             1 RES     \\n    1204 C           30.9019    30.9448    30.7345 C             1 RES     \\n    1205 H           30.8277    34.2871    31.3703 H             1 RES     \\n    1206 H           30.7317    34.3588    28.8970 H             1 RES     \\n    1207 H           30.8536    30.0564    28.7755 H             1 RES     \\n    1208 H           30.9494    29.9938    31.2490 H             1 RES     \\n    1209 C           30.7167    32.3103    25.1236 C             1 RES     \\n    1210 C           30.6552    33.5396    24.4594 C             1 RES     \\n    1211 C           30.6009    33.5785    23.0621 C             1 RES     \\n    1212 C           30.6083    32.3863    22.3272 C             1 RES     \\n    1213 S           30.5387    32.4348    20.5394 S             1 RES     \\n    1214 C           30.6696    31.1560    22.9937 C             1 RES     \\n    1215 C           30.7238    31.1190    24.3910 C             1 RES     \\n    1216 H           30.6497    34.4613    25.0267 H             1 RES     \\n    1217 H           30.5537    34.5330    22.5535 H             1 RES     \\n    1218 H           30.6756    30.2306    22.4319 H             1 RES     \\n    1219 H           30.7714    30.1679    24.9054 H             1 RES     \\n    1220 C           30.5387    32.4845    18.7801 C             1 RES     \\n    1221 C           30.4772    33.7138    18.1158 C             1 RES     \\n    1222 C           30.4229    33.7526    16.7185 C             1 RES     \\n    1223 C           30.4303    32.5605    15.9837 C             1 RES     \\n    1224 S           30.3607    32.6090    14.1958 S             1 RES     \\n    1225 C           30.4915    31.3302    16.6501 C             1 RES     \\n    1226 C           30.5458    31.2932    18.0474 C             1 RES     \\n    1227 H           30.4717    34.6355    18.6832 H             1 RES     \\n    1228 H           30.3756    34.7072    16.2099 H             1 RES     \\n    1229 H           30.4976    30.4047    16.0884 H             1 RES     \\n    1230 H           30.5934    30.3421    18.5619 H             1 RES     \\n    1231 C           30.3607    32.6587    12.4365 C             1 RES     \\n    1232 C           30.2992    33.8880    11.7722 C             1 RES     \\n    1233 C           30.2449    33.9268    10.3750 C             1 RES     \\n    1234 C           30.2523    32.7346     9.6401 C             1 RES     \\n    1235 S           30.1827    32.7832     7.8523 S             1 RES     \\n    1236 C           30.3135    31.5044    10.3065 C             1 RES     \\n    1237 C           30.3678    31.4674    11.7039 C             1 RES     \\n    1238 H           30.2937    34.8097    12.3396 H             1 RES     \\n    1239 H           30.1976    34.8814     9.8664 H             1 RES     \\n    1240 H           30.3196    30.5789     9.7448 H             1 RES     \\n    1241 H           30.4154    30.5163    12.2183 H             1 RES     \\n    1242 C           30.1827    32.8329     6.0930 C             1 RES     \\n    1243 C           30.1212    34.0622     5.4287 C             1 RES     \\n    1244 C           30.0668    34.1010     4.0314 C             1 RES     \\n    1245 C           30.0743    32.9088     3.2965 C             1 RES     \\n    1246 S           30.0046    32.9574     1.5087 S             1 RES     \\n    1247 C           30.1355    31.6786     3.9630 C             1 RES     \\n    1248 C           30.1898    31.6415     5.3603 C             1 RES     \\n    1249 H           30.1157    34.9838     5.9961 H             1 RES     \\n    1250 H           30.0196    35.0555     3.5228 H             1 RES     \\n    1251 H           30.1416    30.7531     3.4012 H             1 RES     \\n    1252 H           30.2374    30.6905     5.8748 H             1 RES     \\n    1253 H           30.8947    32.1053    32.5608 H             1 RES     \\n    1254 H           30.0046    32.9882     0.4151 H             1 RES     \\n    1255 C           25.8947    37.1362    31.4672 C             1 RES     \\n    1256 C           25.8333    38.3654    30.8029 C             1 RES     \\n    1257 C           25.7789    38.4043    29.4057 C             1 RES     \\n    1258 C           25.7863    37.2121    28.6708 C             1 RES     \\n    1259 S           25.7167    37.2606    26.8829 S             1 RES     \\n    1260 C           25.8476    35.9819    29.3372 C             1 RES     \\n    1261 C           25.9019    35.9448    30.7345 C             1 RES     \\n    1262 H           25.8277    39.2871    31.3703 H             1 RES     \\n    1263 H           25.7317    39.3588    28.8970 H             1 RES     \\n    1264 H           25.8536    35.0564    28.7755 H             1 RES     \\n    1265 H           25.9494    34.9938    31.2490 H             1 RES     \\n    1266 C           25.7167    37.3103    25.1236 C             1 RES     \\n    1267 C           25.6552    38.5396    24.4594 C             1 RES     \\n    1268 C           25.6009    38.5785    23.0621 C             1 RES     \\n    1269 C           25.6083    37.3863    22.3272 C             1 RES     \\n    1270 S           25.5387    37.4348    20.5394 S             1 RES     \\n    1271 C           25.6696    36.1560    22.9937 C             1 RES     \\n    1272 C           25.7238    36.1190    24.3910 C             1 RES     \\n    1273 H           25.6497    39.4613    25.0267 H             1 RES     \\n    1274 H           25.5537    39.5330    22.5535 H             1 RES     \\n    1275 H           25.6756    35.2306    22.4319 H             1 RES     \\n    1276 H           25.7714    35.1679    24.9054 H             1 RES     \\n    1277 C           25.5387    37.4845    18.7801 C             1 RES     \\n    1278 C           25.4772    38.7138    18.1158 C             1 RES     \\n    1279 C           25.4229    38.7526    16.7185 C             1 RES     \\n    1280 C           25.4303    37.5605    15.9837 C             1 RES     \\n    1281 S           25.3607    37.6090    14.1958 S             1 RES     \\n    1282 C           25.4915    36.3302    16.6501 C             1 RES     \\n    1283 C           25.5458    36.2932    18.0474 C             1 RES     \\n    1284 H           25.4717    39.6355    18.6832 H             1 RES     \\n    1285 H           25.3756    39.7072    16.2099 H             1 RES     \\n    1286 H           25.4976    35.4047    16.0884 H             1 RES     \\n    1287 H           25.5934    35.3421    18.5619 H             1 RES     \\n    1288 C           25.3607    37.6587    12.4365 C             1 RES     \\n    1289 C           25.2992    38.8880    11.7722 C             1 RES     \\n    1290 C           25.2449    38.9268    10.3750 C             1 RES     \\n    1291 C           25.2523    37.7346     9.6401 C             1 RES     \\n    1292 S           25.1827    37.7832     7.8523 S             1 RES     \\n    1293 C           25.3135    36.5044    10.3065 C             1 RES     \\n    1294 C           25.3678    36.4674    11.7039 C             1 RES     \\n    1295 H           25.2937    39.8097    12.3396 H             1 RES     \\n    1296 H           25.1976    39.8814     9.8664 H             1 RES     \\n    1297 H           25.3196    35.5789     9.7448 H             1 RES     \\n    1298 H           25.4154    35.5163    12.2183 H             1 RES     \\n    1299 C           25.1827    37.8329     6.0930 C             1 RES     \\n    1300 C           25.1212    39.0622     5.4287 C             1 RES     \\n    1301 C           25.0668    39.1010     4.0314 C             1 RES     \\n    1302 C           25.0743    37.9088     3.2965 C             1 RES     \\n    1303 S           25.0046    37.9574     1.5087 S             1 RES     \\n    1304 C           25.1355    36.6786     3.9630 C             1 RES     \\n    1305 C           25.1898    36.6415     5.3603 C             1 RES     \\n    1306 H           25.1157    39.9838     5.9961 H             1 RES     \\n    1307 H           25.0196    40.0555     3.5228 H             1 RES     \\n    1308 H           25.1416    35.7531     3.4012 H             1 RES     \\n    1309 H           25.2374    35.6905     5.8748 H             1 RES     \\n    1310 H           25.8947    37.1053    32.5608 H             1 RES     \\n    1311 H           25.0046    37.9882     0.4151 H             1 RES     \\n    1312 C           30.8947    42.1362    31.4672 C             1 RES     \\n    1313 C           30.8333    43.3654    30.8029 C             1 RES     \\n    1314 C           30.7789    43.4043    29.4057 C             1 RES     \\n    1315 C           30.7863    42.2121    28.6708 C             1 RES     \\n    1316 S           30.7167    42.2606    26.8829 S             1 RES     \\n    1317 C           30.8476    40.9819    29.3372 C             1 RES     \\n    1318 C           30.9019    40.9448    30.7345 C             1 RES     \\n    1319 H           30.8277    44.2871    31.3703 H             1 RES     \\n    1320 H           30.7317    44.3588    28.8970 H             1 RES     \\n    1321 H           30.8536    40.0564    28.7755 H             1 RES     \\n    1322 H           30.9494    39.9938    31.2490 H             1 RES     \\n    1323 C           30.7167    42.3103    25.1236 C             1 RES     \\n    1324 C           30.6552    43.5396    24.4594 C             1 RES     \\n    1325 C           30.6009    43.5785    23.0621 C             1 RES     \\n    1326 C           30.6083    42.3863    22.3272 C             1 RES     \\n    1327 S           30.5387    42.4348    20.5394 S             1 RES     \\n    1328 C           30.6696    41.1560    22.9937 C             1 RES     \\n    1329 C           30.7238    41.1190    24.3910 C             1 RES     \\n    1330 H           30.6497    44.4613    25.0267 H             1 RES     \\n    1331 H           30.5537    44.5330    22.5535 H             1 RES     \\n    1332 H           30.6756    40.2306    22.4319 H             1 RES     \\n    1333 H           30.7714    40.1679    24.9054 H             1 RES     \\n    1334 C           30.5387    42.4845    18.7801 C             1 RES     \\n    1335 C           30.4772    43.7138    18.1158 C             1 RES     \\n    1336 C           30.4229    43.7526    16.7185 C             1 RES     \\n    1337 C           30.4303    42.5605    15.9837 C             1 RES     \\n    1338 S           30.3607    42.6090    14.1958 S             1 RES     \\n    1339 C           30.4915    41.3302    16.6501 C             1 RES     \\n    1340 C           30.5458    41.2932    18.0474 C             1 RES     \\n    1341 H           30.4717    44.6355    18.6832 H             1 RES     \\n    1342 H           30.3756    44.7072    16.2099 H             1 RES     \\n    1343 H           30.4976    40.4047    16.0884 H             1 RES     \\n    1344 H           30.5934    40.3421    18.5619 H             1 RES     \\n    1345 C           30.3607    42.6587    12.4365 C             1 RES     \\n    1346 C           30.2992    43.8880    11.7722 C             1 RES     \\n    1347 C           30.2449    43.9268    10.3750 C             1 RES     \\n    1348 C           30.2523    42.7346     9.6401 C             1 RES     \\n    1349 S           30.1827    42.7832     7.8523 S             1 RES     \\n    1350 C           30.3135    41.5044    10.3065 C             1 RES     \\n    1351 C           30.3678    41.4674    11.7039 C             1 RES     \\n    1352 H           30.2937    44.8097    12.3396 H             1 RES     \\n    1353 H           30.1976    44.8814     9.8664 H             1 RES     \\n    1354 H           30.3196    40.5789     9.7448 H             1 RES     \\n    1355 H           30.4154    40.5163    12.2183 H             1 RES     \\n    1356 C           30.1827    42.8329     6.0930 C             1 RES     \\n    1357 C           30.1212    44.0622     5.4287 C             1 RES     \\n    1358 C           30.0668    44.1010     4.0314 C             1 RES     \\n    1359 C           30.0743    42.9088     3.2965 C             1 RES     \\n    1360 S           30.0046    42.9574     1.5087 S             1 RES     \\n    1361 C           30.1355    41.6786     3.9630 C             1 RES     \\n    1362 C           30.1898    41.6415     5.3603 C             1 RES     \\n    1363 H           30.1157    44.9838     5.9961 H             1 RES     \\n    1364 H           30.0196    45.0555     3.5228 H             1 RES     \\n    1365 H           30.1416    40.7531     3.4012 H             1 RES     \\n    1366 H           30.2374    40.6905     5.8748 H             1 RES     \\n    1367 H           30.8947    42.1053    32.5608 H             1 RES     \\n    1368 H           30.0046    42.9882     0.4151 H             1 RES     \\n    1369 C           35.8947     7.1362    31.4672 C             1 RES     \\n    1370 C           35.8333     8.3654    30.8029 C             1 RES     \\n    1371 C           35.7789     8.4043    29.4057 C             1 RES     \\n    1372 C           35.7863     7.2121    28.6708 C             1 RES     \\n    1373 S           35.7167     7.2606    26.8829 S             1 RES     \\n    1374 C           35.8476     5.9819    29.3372 C             1 RES     \\n    1375 C           35.9019     5.9448    30.7345 C             1 RES     \\n    1376 H           35.8277     9.2871    31.3703 H             1 RES     \\n    1377 H           35.7317     9.3588    28.8970 H             1 RES     \\n    1378 H           35.8536     5.0564    28.7755 H             1 RES     \\n    1379 H           35.9494     4.9938    31.2490 H             1 RES     \\n    1380 C           35.7167     7.3103    25.1236 C             1 RES     \\n    1381 C           35.6552     8.5396    24.4594 C             1 RES     \\n    1382 C           35.6009     8.5785    23.0621 C             1 RES     \\n    1383 C           35.6083     7.3863    22.3272 C             1 RES     \\n    1384 S           35.5387     7.4348    20.5394 S             1 RES     \\n    1385 C           35.6696     6.1560    22.9937 C             1 RES     \\n    1386 C           35.7238     6.1190    24.3910 C             1 RES     \\n    1387 H           35.6497     9.4613    25.0267 H             1 RES     \\n    1388 H           35.5537     9.5330    22.5535 H             1 RES     \\n    1389 H           35.6756     5.2306    22.4319 H             1 RES     \\n    1390 H           35.7714     5.1679    24.9054 H             1 RES     \\n    1391 C           35.5387     7.4845    18.7801 C             1 RES     \\n    1392 C           35.4772     8.7138    18.1158 C             1 RES     \\n    1393 C           35.4229     8.7526    16.7185 C             1 RES     \\n    1394 C           35.4303     7.5605    15.9837 C             1 RES     \\n    1395 S           35.3607     7.6090    14.1958 S             1 RES     \\n    1396 C           35.4915     6.3302    16.6501 C             1 RES     \\n    1397 C           35.5458     6.2932    18.0474 C             1 RES     \\n    1398 H           35.4717     9.6355    18.6832 H             1 RES     \\n    1399 H           35.3756     9.7072    16.2099 H             1 RES     \\n    1400 H           35.4976     5.4047    16.0884 H             1 RES     \\n    1401 H           35.5934     5.3421    18.5619 H             1 RES     \\n    1402 C           35.3607     7.6587    12.4365 C             1 RES     \\n    1403 C           35.2992     8.8880    11.7722 C             1 RES     \\n    1404 C           35.2449     8.9268    10.3750 C             1 RES     \\n    1405 C           35.2523     7.7346     9.6401 C             1 RES     \\n    1406 S           35.1827     7.7832     7.8523 S             1 RES     \\n    1407 C           35.3135     6.5044    10.3065 C             1 RES     \\n    1408 C           35.3678     6.4674    11.7039 C             1 RES     \\n    1409 H           35.2937     9.8097    12.3396 H             1 RES     \\n    1410 H           35.1976     9.8814     9.8664 H             1 RES     \\n    1411 H           35.3196     5.5789     9.7448 H             1 RES     \\n    1412 H           35.4154     5.5163    12.2183 H             1 RES     \\n    1413 C           35.1827     7.8329     6.0930 C             1 RES     \\n    1414 C           35.1212     9.0622     5.4287 C             1 RES     \\n    1415 C           35.0668     9.1010     4.0314 C             1 RES     \\n    1416 C           35.0743     7.9088     3.2965 C             1 RES     \\n    1417 S           35.0046     7.9574     1.5087 S             1 RES     \\n    1418 C           35.1355     6.6786     3.9630 C             1 RES     \\n    1419 C           35.1898     6.6415     5.3603 C             1 RES     \\n    1420 H           35.1157     9.9838     5.9961 H             1 RES     \\n    1421 H           35.0196    10.0555     3.5228 H             1 RES     \\n    1422 H           35.1416     5.7531     3.4012 H             1 RES     \\n    1423 H           35.2374     5.6905     5.8748 H             1 RES     \\n    1424 H           35.8947     7.1053    32.5608 H             1 RES     \\n    1425 H           35.0046     7.9882     0.4151 H             1 RES     \\n    1426 C           40.8947    12.1362    31.4672 C             1 RES     \\n    1427 C           40.8333    13.3654    30.8029 C             1 RES     \\n    1428 C           40.7789    13.4043    29.4057 C             1 RES     \\n    1429 C           40.7863    12.2121    28.6708 C             1 RES     \\n    1430 S           40.7167    12.2606    26.8829 S             1 RES     \\n    1431 C           40.8476    10.9819    29.3372 C             1 RES     \\n    1432 C           40.9019    10.9448    30.7345 C             1 RES     \\n    1433 H           40.8277    14.2871    31.3703 H             1 RES     \\n    1434 H           40.7317    14.3588    28.8970 H             1 RES     \\n    1435 H           40.8536    10.0564    28.7755 H             1 RES     \\n    1436 H           40.9494     9.9938    31.2490 H             1 RES     \\n    1437 C           40.7167    12.3103    25.1236 C             1 RES     \\n    1438 C           40.6552    13.5396    24.4594 C             1 RES     \\n    1439 C           40.6009    13.5785    23.0621 C             1 RES     \\n    1440 C           40.6083    12.3863    22.3272 C             1 RES     \\n    1441 S           40.5387    12.4348    20.5394 S             1 RES     \\n    1442 C           40.6696    11.1560    22.9937 C             1 RES     \\n    1443 C           40.7238    11.1190    24.3910 C             1 RES     \\n    1444 H           40.6497    14.4613    25.0267 H             1 RES     \\n    1445 H           40.5537    14.5330    22.5535 H             1 RES     \\n    1446 H           40.6756    10.2306    22.4319 H             1 RES     \\n    1447 H           40.7714    10.1679    24.9054 H             1 RES     \\n    1448 C           40.5387    12.4845    18.7801 C             1 RES     \\n    1449 C           40.4772    13.7138    18.1158 C             1 RES     \\n    1450 C           40.4229    13.7526    16.7185 C             1 RES     \\n    1451 C           40.4303    12.5605    15.9837 C             1 RES     \\n    1452 S           40.3607    12.6090    14.1958 S             1 RES     \\n    1453 C           40.4915    11.3302    16.6501 C             1 RES     \\n    1454 C           40.5458    11.2932    18.0474 C             1 RES     \\n    1455 H           40.4717    14.6355    18.6832 H             1 RES     \\n    1456 H           40.3756    14.7072    16.2099 H             1 RES     \\n    1457 H           40.4976    10.4047    16.0884 H             1 RES     \\n    1458 H           40.5934    10.3421    18.5619 H             1 RES     \\n    1459 C           40.3607    12.6587    12.4365 C             1 RES     \\n    1460 C           40.2992    13.8880    11.7722 C             1 RES     \\n    1461 C           40.2449    13.9268    10.3750 C             1 RES     \\n    1462 C           40.2523    12.7346     9.6401 C             1 RES     \\n    1463 S           40.1827    12.7832     7.8523 S             1 RES     \\n    1464 C           40.3135    11.5044    10.3065 C             1 RES     \\n    1465 C           40.3678    11.4674    11.7039 C             1 RES     \\n    1466 H           40.2937    14.8097    12.3396 H             1 RES     \\n    1467 H           40.1976    14.8814     9.8664 H             1 RES     \\n    1468 H           40.3196    10.5789     9.7448 H             1 RES     \\n    1469 H           40.4154    10.5163    12.2183 H             1 RES     \\n    1470 C           40.1827    12.8329     6.0930 C             1 RES     \\n    1471 C           40.1212    14.0622     5.4287 C             1 RES     \\n    1472 C           40.0668    14.1010     4.0314 C             1 RES     \\n    1473 C           40.0743    12.9088     3.2965 C             1 RES     \\n    1474 S           40.0046    12.9574     1.5087 S             1 RES     \\n    1475 C           40.1355    11.6786     3.9630 C             1 RES     \\n    1476 C           40.1898    11.6415     5.3603 C             1 RES     \\n    1477 H           40.1157    14.9838     5.9961 H             1 RES     \\n    1478 H           40.0196    15.0555     3.5228 H             1 RES     \\n    1479 H           40.1416    10.7531     3.4012 H             1 RES     \\n    1480 H           40.2374    10.6905     5.8748 H             1 RES     \\n    1481 H           40.8947    12.1053    32.5608 H             1 RES     \\n    1482 H           40.0046    12.9882     0.4151 H             1 RES     \\n    1483 C           35.8947    17.1362    31.4672 C             1 RES     \\n    1484 C           35.8333    18.3654    30.8029 C             1 RES     \\n    1485 C           35.7789    18.4043    29.4057 C             1 RES     \\n    1486 C           35.7863    17.2121    28.6708 C             1 RES     \\n    1487 S           35.7167    17.2606    26.8829 S             1 RES     \\n    1488 C           35.8476    15.9819    29.3372 C             1 RES     \\n    1489 C           35.9019    15.9448    30.7345 C             1 RES     \\n    1490 H           35.8277    19.2871    31.3703 H             1 RES     \\n    1491 H           35.7317    19.3588    28.8970 H             1 RES     \\n    1492 H           35.8536    15.0564    28.7755 H             1 RES     \\n    1493 H           35.9494    14.9938    31.2490 H             1 RES     \\n    1494 C           35.7167    17.3103    25.1236 C             1 RES     \\n    1495 C           35.6552    18.5396    24.4594 C             1 RES     \\n    1496 C           35.6009    18.5785    23.0621 C             1 RES     \\n    1497 C           35.6083    17.3863    22.3272 C             1 RES     \\n    1498 S           35.5387    17.4348    20.5394 S             1 RES     \\n    1499 C           35.6696    16.1560    22.9937 C             1 RES     \\n    1500 C           35.7238    16.1190    24.3910 C             1 RES     \\n    1501 H           35.6497    19.4613    25.0267 H             1 RES     \\n    1502 H           35.5537    19.5330    22.5535 H             1 RES     \\n    1503 H           35.6756    15.2306    22.4319 H             1 RES     \\n    1504 H           35.7714    15.1679    24.9054 H             1 RES     \\n    1505 C           35.5387    17.4845    18.7801 C             1 RES     \\n    1506 C           35.4772    18.7138    18.1158 C             1 RES     \\n    1507 C           35.4229    18.7526    16.7185 C             1 RES     \\n    1508 C           35.4303    17.5605    15.9837 C             1 RES     \\n    1509 S           35.3607    17.6090    14.1958 S             1 RES     \\n    1510 C           35.4915    16.3302    16.6501 C             1 RES     \\n    1511 C           35.5458    16.2932    18.0474 C             1 RES     \\n    1512 H           35.4717    19.6355    18.6832 H             1 RES     \\n    1513 H           35.3756    19.7072    16.2099 H             1 RES     \\n    1514 H           35.4976    15.4047    16.0884 H             1 RES     \\n    1515 H           35.5934    15.3421    18.5619 H             1 RES     \\n    1516 C           35.3607    17.6587    12.4365 C             1 RES     \\n    1517 C           35.2992    18.8880    11.7722 C             1 RES     \\n    1518 C           35.2449    18.9268    10.3750 C             1 RES     \\n    1519 C           35.2523    17.7346     9.6401 C             1 RES     \\n    1520 S           35.1827    17.7832     7.8523 S             1 RES     \\n    1521 C           35.3135    16.5044    10.3065 C             1 RES     \\n    1522 C           35.3678    16.4674    11.7039 C             1 RES     \\n    1523 H           35.2937    19.8097    12.3396 H             1 RES     \\n    1524 H           35.1976    19.8814     9.8664 H             1 RES     \\n    1525 H           35.3196    15.5789     9.7448 H             1 RES     \\n    1526 H           35.4154    15.5163    12.2183 H             1 RES     \\n    1527 C           35.1827    17.8329     6.0930 C             1 RES     \\n    1528 C           35.1212    19.0622     5.4287 C             1 RES     \\n    1529 C           35.0668    19.1010     4.0314 C             1 RES     \\n    1530 C           35.0743    17.9088     3.2965 C             1 RES     \\n    1531 S           35.0046    17.9574     1.5087 S             1 RES     \\n    1532 C           35.1355    16.6786     3.9630 C             1 RES     \\n    1533 C           35.1898    16.6415     5.3603 C             1 RES     \\n    1534 H           35.1157    19.9838     5.9961 H             1 RES     \\n    1535 H           35.0196    20.0555     3.5228 H             1 RES     \\n    1536 H           35.1416    15.7531     3.4012 H             1 RES     \\n    1537 H           35.2374    15.6905     5.8748 H             1 RES     \\n    1538 H           35.8947    17.1053    32.5608 H             1 RES     \\n    1539 H           35.0046    17.9882     0.4151 H             1 RES     \\n    1540 C           40.8947    22.1362    31.4672 C             1 RES     \\n    1541 C           40.8333    23.3654    30.8029 C             1 RES     \\n    1542 C           40.7789    23.4043    29.4057 C             1 RES     \\n    1543 C           40.7863    22.2121    28.6708 C             1 RES     \\n    1544 S           40.7167    22.2606    26.8829 S             1 RES     \\n    1545 C           40.8476    20.9819    29.3372 C             1 RES     \\n    1546 C           40.9019    20.9448    30.7345 C             1 RES     \\n    1547 H           40.8277    24.2871    31.3703 H             1 RES     \\n    1548 H           40.7317    24.3588    28.8970 H             1 RES     \\n    1549 H           40.8536    20.0564    28.7755 H             1 RES     \\n    1550 H           40.9494    19.9938    31.2490 H             1 RES     \\n    1551 C           40.7167    22.3103    25.1236 C             1 RES     \\n    1552 C           40.6552    23.5396    24.4594 C             1 RES     \\n    1553 C           40.6009    23.5785    23.0621 C             1 RES     \\n    1554 C           40.6083    22.3863    22.3272 C             1 RES     \\n    1555 S           40.5387    22.4348    20.5394 S             1 RES     \\n    1556 C           40.6696    21.1560    22.9937 C             1 RES     \\n    1557 C           40.7238    21.1190    24.3910 C             1 RES     \\n    1558 H           40.6497    24.4613    25.0267 H             1 RES     \\n    1559 H           40.5537    24.5330    22.5535 H             1 RES     \\n    1560 H           40.6756    20.2306    22.4319 H             1 RES     \\n    1561 H           40.7714    20.1679    24.9054 H             1 RES     \\n    1562 C           40.5387    22.4845    18.7801 C             1 RES     \\n    1563 C           40.4772    23.7138    18.1158 C             1 RES     \\n    1564 C           40.4229    23.7526    16.7185 C             1 RES     \\n    1565 C           40.4303    22.5605    15.9837 C             1 RES     \\n    1566 S           40.3607    22.6090    14.1958 S             1 RES     \\n    1567 C           40.4915    21.3302    16.6501 C             1 RES     \\n    1568 C           40.5458    21.2932    18.0474 C             1 RES     \\n    1569 H           40.4717    24.6355    18.6832 H             1 RES     \\n    1570 H           40.3756    24.7072    16.2099 H             1 RES     \\n    1571 H           40.4976    20.4047    16.0884 H             1 RES     \\n    1572 H           40.5934    20.3421    18.5619 H             1 RES     \\n    1573 C           40.3607    22.6587    12.4365 C             1 RES     \\n    1574 C           40.2992    23.8880    11.7722 C             1 RES     \\n    1575 C           40.2449    23.9268    10.3750 C             1 RES     \\n    1576 C           40.2523    22.7346     9.6401 C             1 RES     \\n    1577 S           40.1827    22.7832     7.8523 S             1 RES     \\n    1578 C           40.3135    21.5044    10.3065 C             1 RES     \\n    1579 C           40.3678    21.4674    11.7039 C             1 RES     \\n    1580 H           40.2937    24.8097    12.3396 H             1 RES     \\n    1581 H           40.1976    24.8814     9.8664 H             1 RES     \\n    1582 H           40.3196    20.5789     9.7448 H             1 RES     \\n    1583 H           40.4154    20.5163    12.2183 H             1 RES     \\n    1584 C           40.1827    22.8329     6.0930 C             1 RES     \\n    1585 C           40.1212    24.0622     5.4287 C             1 RES     \\n    1586 C           40.0668    24.1010     4.0314 C             1 RES     \\n    1587 C           40.0743    22.9088     3.2965 C             1 RES     \\n    1588 S           40.0046    22.9574     1.5087 S             1 RES     \\n    1589 C           40.1355    21.6786     3.9630 C             1 RES     \\n    1590 C           40.1898    21.6415     5.3603 C             1 RES     \\n    1591 H           40.1157    24.9838     5.9961 H             1 RES     \\n    1592 H           40.0196    25.0555     3.5228 H             1 RES     \\n    1593 H           40.1416    20.7531     3.4012 H             1 RES     \\n    1594 H           40.2374    20.6905     5.8748 H             1 RES     \\n    1595 H           40.8947    22.1053    32.5608 H             1 RES     \\n    1596 H           40.0046    22.9882     0.4151 H             1 RES     \\n    1597 C           35.8947    27.1362    31.4672 C             1 RES     \\n    1598 C           35.8333    28.3654    30.8029 C             1 RES     \\n    1599 C           35.7789    28.4043    29.4057 C             1 RES     \\n    1600 C           35.7863    27.2121    28.6708 C             1 RES     \\n    1601 S           35.7167    27.2606    26.8829 S             1 RES     \\n    1602 C           35.8476    25.9819    29.3372 C             1 RES     \\n    1603 C           35.9019    25.9448    30.7345 C             1 RES     \\n    1604 H           35.8277    29.2871    31.3703 H             1 RES     \\n    1605 H           35.7317    29.3588    28.8970 H             1 RES     \\n    1606 H           35.8536    25.0564    28.7755 H             1 RES     \\n    1607 H           35.9494    24.9938    31.2490 H             1 RES     \\n    1608 C           35.7167    27.3103    25.1236 C             1 RES     \\n    1609 C           35.6552    28.5396    24.4594 C             1 RES     \\n    1610 C           35.6009    28.5785    23.0621 C             1 RES     \\n    1611 C           35.6083    27.3863    22.3272 C             1 RES     \\n    1612 S           35.5387    27.4348    20.5394 S             1 RES     \\n    1613 C           35.6696    26.1560    22.9937 C             1 RES     \\n    1614 C           35.7238    26.1190    24.3910 C             1 RES     \\n    1615 H           35.6497    29.4613    25.0267 H             1 RES     \\n    1616 H           35.5537    29.5330    22.5535 H             1 RES     \\n    1617 H           35.6756    25.2306    22.4319 H             1 RES     \\n    1618 H           35.7714    25.1679    24.9054 H             1 RES     \\n    1619 C           35.5387    27.4845    18.7801 C             1 RES     \\n    1620 C           35.4772    28.7138    18.1158 C             1 RES     \\n    1621 C           35.4229    28.7526    16.7185 C             1 RES     \\n    1622 C           35.4303    27.5605    15.9837 C             1 RES     \\n    1623 S           35.3607    27.6090    14.1958 S             1 RES     \\n    1624 C           35.4915    26.3302    16.6501 C             1 RES     \\n    1625 C           35.5458    26.2932    18.0474 C             1 RES     \\n    1626 H           35.4717    29.6355    18.6832 H             1 RES     \\n    1627 H           35.3756    29.7072    16.2099 H             1 RES     \\n    1628 H           35.4976    25.4047    16.0884 H             1 RES     \\n    1629 H           35.5934    25.3421    18.5619 H             1 RES     \\n    1630 C           35.3607    27.6587    12.4365 C             1 RES     \\n    1631 C           35.2992    28.8880    11.7722 C             1 RES     \\n    1632 C           35.2449    28.9268    10.3750 C             1 RES     \\n    1633 C           35.2523    27.7346     9.6401 C             1 RES     \\n    1634 S           35.1827    27.7832     7.8523 S             1 RES     \\n    1635 C           35.3135    26.5044    10.3065 C             1 RES     \\n    1636 C           35.3678    26.4674    11.7039 C             1 RES     \\n    1637 H           35.2937    29.8097    12.3396 H             1 RES     \\n    1638 H           35.1976    29.8814     9.8664 H             1 RES     \\n    1639 H           35.3196    25.5789     9.7448 H             1 RES     \\n    1640 H           35.4154    25.5163    12.2183 H             1 RES     \\n    1641 C           35.1827    27.8329     6.0930 C             1 RES     \\n    1642 C           35.1212    29.0622     5.4287 C             1 RES     \\n    1643 C           35.0668    29.1010     4.0314 C             1 RES     \\n    1644 C           35.0743    27.9088     3.2965 C             1 RES     \\n    1645 S           35.0046    27.9574     1.5087 S             1 RES     \\n    1646 C           35.1355    26.6786     3.9630 C             1 RES     \\n    1647 C           35.1898    26.6415     5.3603 C             1 RES     \\n    1648 H           35.1157    29.9838     5.9961 H             1 RES     \\n    1649 H           35.0196    30.0555     3.5228 H             1 RES     \\n    1650 H           35.1416    25.7531     3.4012 H             1 RES     \\n    1651 H           35.2374    25.6905     5.8748 H             1 RES     \\n    1652 H           35.8947    27.1053    32.5608 H             1 RES     \\n    1653 H           35.0046    27.9882     0.4151 H             1 RES     \\n    1654 C           40.8947    32.1362    31.4672 C             1 RES     \\n    1655 C           40.8333    33.3654    30.8029 C             1 RES     \\n    1656 C           40.7789    33.4043    29.4057 C             1 RES     \\n    1657 C           40.7863    32.2121    28.6708 C             1 RES     \\n    1658 S           40.7167    32.2606    26.8829 S             1 RES     \\n    1659 C           40.8476    30.9819    29.3372 C             1 RES     \\n    1660 C           40.9019    30.9448    30.7345 C             1 RES     \\n    1661 H           40.8277    34.2871    31.3703 H             1 RES     \\n    1662 H           40.7317    34.3588    28.8970 H             1 RES     \\n    1663 H           40.8536    30.0564    28.7755 H             1 RES     \\n    1664 H           40.9494    29.9938    31.2490 H             1 RES     \\n    1665 C           40.7167    32.3103    25.1236 C             1 RES     \\n    1666 C           40.6552    33.5396    24.4594 C             1 RES     \\n    1667 C           40.6009    33.5785    23.0621 C             1 RES     \\n    1668 C           40.6083    32.3863    22.3272 C             1 RES     \\n    1669 S           40.5387    32.4348    20.5394 S             1 RES     \\n    1670 C           40.6696    31.1560    22.9937 C             1 RES     \\n    1671 C           40.7238    31.1190    24.3910 C             1 RES     \\n    1672 H           40.6497    34.4613    25.0267 H             1 RES     \\n    1673 H           40.5537    34.5330    22.5535 H             1 RES     \\n    1674 H           40.6756    30.2306    22.4319 H             1 RES     \\n    1675 H           40.7714    30.1679    24.9054 H             1 RES     \\n    1676 C           40.5387    32.4845    18.7801 C             1 RES     \\n    1677 C           40.4772    33.7138    18.1158 C             1 RES     \\n    1678 C           40.4229    33.7526    16.7185 C             1 RES     \\n    1679 C           40.4303    32.5605    15.9837 C             1 RES     \\n    1680 S           40.3607    32.6090    14.1958 S             1 RES     \\n    1681 C           40.4915    31.3302    16.6501 C             1 RES     \\n    1682 C           40.5458    31.2932    18.0474 C             1 RES     \\n    1683 H           40.4717    34.6355    18.6832 H             1 RES     \\n    1684 H           40.3756    34.7072    16.2099 H             1 RES     \\n    1685 H           40.4976    30.4047    16.0884 H             1 RES     \\n    1686 H           40.5934    30.3421    18.5619 H             1 RES     \\n    1687 C           40.3607    32.6587    12.4365 C             1 RES     \\n    1688 C           40.2992    33.8880    11.7722 C             1 RES     \\n    1689 C           40.2449    33.9268    10.3750 C             1 RES     \\n    1690 C           40.2523    32.7346     9.6401 C             1 RES     \\n    1691 S           40.1827    32.7832     7.8523 S             1 RES     \\n    1692 C           40.3135    31.5044    10.3065 C             1 RES     \\n    1693 C           40.3678    31.4674    11.7039 C             1 RES     \\n    1694 H           40.2937    34.8097    12.3396 H             1 RES     \\n    1695 H           40.1976    34.8814     9.8664 H             1 RES     \\n    1696 H           40.3196    30.5789     9.7448 H             1 RES     \\n    1697 H           40.4154    30.5163    12.2183 H             1 RES     \\n    1698 C           40.1827    32.8329     6.0930 C             1 RES     \\n    1699 C           40.1212    34.0622     5.4287 C             1 RES     \\n    1700 C           40.0668    34.1010     4.0314 C             1 RES     \\n    1701 C           40.0743    32.9088     3.2965 C             1 RES     \\n    1702 S           40.0046    32.9574     1.5087 S             1 RES     \\n    1703 C           40.1355    31.6786     3.9630 C             1 RES     \\n    1704 C           40.1898    31.6415     5.3603 C             1 RES     \\n    1705 H           40.1157    34.9838     5.9961 H             1 RES     \\n    1706 H           40.0196    35.0555     3.5228 H             1 RES     \\n    1707 H           40.1416    30.7531     3.4012 H             1 RES     \\n    1708 H           40.2374    30.6905     5.8748 H             1 RES     \\n    1709 H           40.8947    32.1053    32.5608 H             1 RES     \\n    1710 H           40.0046    32.9882     0.4151 H             1 RES     \\n    1711 C           35.8947    37.1362    31.4672 C             1 RES     \\n    1712 C           35.8333    38.3654    30.8029 C             1 RES     \\n    1713 C           35.7789    38.4043    29.4057 C             1 RES     \\n    1714 C           35.7863    37.2121    28.6708 C             1 RES     \\n    1715 S           35.7167    37.2606    26.8829 S             1 RES     \\n    1716 C           35.8476    35.9819    29.3372 C             1 RES     \\n    1717 C           35.9019    35.9448    30.7345 C             1 RES     \\n    1718 H           35.8277    39.2871    31.3703 H             1 RES     \\n    1719 H           35.7317    39.3588    28.8970 H             1 RES     \\n    1720 H           35.8536    35.0564    28.7755 H             1 RES     \\n    1721 H           35.9494    34.9938    31.2490 H             1 RES     \\n    1722 C           35.7167    37.3103    25.1236 C             1 RES     \\n    1723 C           35.6552    38.5396    24.4594 C             1 RES     \\n    1724 C           35.6009    38.5785    23.0621 C             1 RES     \\n    1725 C           35.6083    37.3863    22.3272 C             1 RES     \\n    1726 S           35.5387    37.4348    20.5394 S             1 RES     \\n    1727 C           35.6696    36.1560    22.9937 C             1 RES     \\n    1728 C           35.7238    36.1190    24.3910 C             1 RES     \\n    1729 H           35.6497    39.4613    25.0267 H             1 RES     \\n    1730 H           35.5537    39.5330    22.5535 H             1 RES     \\n    1731 H           35.6756    35.2306    22.4319 H             1 RES     \\n    1732 H           35.7714    35.1679    24.9054 H             1 RES     \\n    1733 C           35.5387    37.4845    18.7801 C             1 RES     \\n    1734 C           35.4772    38.7138    18.1158 C             1 RES     \\n    1735 C           35.4229    38.7526    16.7185 C             1 RES     \\n    1736 C           35.4303    37.5605    15.9837 C             1 RES     \\n    1737 S           35.3607    37.6090    14.1958 S             1 RES     \\n    1738 C           35.4915    36.3302    16.6501 C             1 RES     \\n    1739 C           35.5458    36.2932    18.0474 C             1 RES     \\n    1740 H           35.4717    39.6355    18.6832 H             1 RES     \\n    1741 H           35.3756    39.7072    16.2099 H             1 RES     \\n    1742 H           35.4976    35.4047    16.0884 H             1 RES     \\n    1743 H           35.5934    35.3421    18.5619 H             1 RES     \\n    1744 C           35.3607    37.6587    12.4365 C             1 RES     \\n    1745 C           35.2992    38.8880    11.7722 C             1 RES     \\n    1746 C           35.2449    38.9268    10.3750 C             1 RES     \\n    1747 C           35.2523    37.7346     9.6401 C             1 RES     \\n    1748 S           35.1827    37.7832     7.8523 S             1 RES     \\n    1749 C           35.3135    36.5044    10.3065 C             1 RES     \\n    1750 C           35.3678    36.4674    11.7039 C             1 RES     \\n    1751 H           35.2937    39.8097    12.3396 H             1 RES     \\n    1752 H           35.1976    39.8814     9.8664 H             1 RES     \\n    1753 H           35.3196    35.5789     9.7448 H             1 RES     \\n    1754 H           35.4154    35.5163    12.2183 H             1 RES     \\n    1755 C           35.1827    37.8329     6.0930 C             1 RES     \\n    1756 C           35.1212    39.0622     5.4287 C             1 RES     \\n    1757 C           35.0668    39.1010     4.0314 C             1 RES     \\n    1758 C           35.0743    37.9088     3.2965 C             1 RES     \\n    1759 S           35.0046    37.9574     1.5087 S             1 RES     \\n    1760 C           35.1355    36.6786     3.9630 C             1 RES     \\n    1761 C           35.1898    36.6415     5.3603 C             1 RES     \\n    1762 H           35.1157    39.9838     5.9961 H             1 RES     \\n    1763 H           35.0196    40.0555     3.5228 H             1 RES     \\n    1764 H           35.1416    35.7531     3.4012 H             1 RES     \\n    1765 H           35.2374    35.6905     5.8748 H             1 RES     \\n    1766 H           35.8947    37.1053    32.5608 H             1 RES     \\n    1767 H           35.0046    37.9882     0.4151 H             1 RES     \\n    1768 C           40.8947    42.1362    31.4672 C             1 RES     \\n    1769 C           40.8333    43.3654    30.8029 C             1 RES     \\n    1770 C           40.7789    43.4043    29.4057 C             1 RES     \\n    1771 C           40.7863    42.2121    28.6708 C             1 RES     \\n    1772 S           40.7167    42.2606    26.8829 S             1 RES     \\n    1773 C           40.8476    40.9819    29.3372 C             1 RES     \\n    1774 C           40.9019    40.9448    30.7345 C             1 RES     \\n    1775 H           40.8277    44.2871    31.3703 H             1 RES     \\n    1776 H           40.7317    44.3588    28.8970 H             1 RES     \\n    1777 H           40.8536    40.0564    28.7755 H             1 RES     \\n    1778 H           40.9494    39.9938    31.2490 H             1 RES     \\n    1779 C           40.7167    42.3103    25.1236 C             1 RES     \\n    1780 C           40.6552    43.5396    24.4594 C             1 RES     \\n    1781 C           40.6009    43.5785    23.0621 C             1 RES     \\n    1782 C           40.6083    42.3863    22.3272 C             1 RES     \\n    1783 S           40.5387    42.4348    20.5394 S             1 RES     \\n    1784 C           40.6696    41.1560    22.9937 C             1 RES     \\n    1785 C           40.7238    41.1190    24.3910 C             1 RES     \\n    1786 H           40.6497    44.4613    25.0267 H             1 RES     \\n    1787 H           40.5537    44.5330    22.5535 H             1 RES     \\n    1788 H           40.6756    40.2306    22.4319 H             1 RES     \\n    1789 H           40.7714    40.1679    24.9054 H             1 RES     \\n    1790 C           40.5387    42.4845    18.7801 C             1 RES     \\n    1791 C           40.4772    43.7138    18.1158 C             1 RES     \\n    1792 C           40.4229    43.7526    16.7185 C             1 RES     \\n    1793 C           40.4303    42.5605    15.9837 C             1 RES     \\n    1794 S           40.3607    42.6090    14.1958 S             1 RES     \\n    1795 C           40.4915    41.3302    16.6501 C             1 RES     \\n    1796 C           40.5458    41.2932    18.0474 C             1 RES     \\n    1797 H           40.4717    44.6355    18.6832 H             1 RES     \\n    1798 H           40.3756    44.7072    16.2099 H             1 RES     \\n    1799 H           40.4976    40.4047    16.0884 H             1 RES     \\n    1800 H           40.5934    40.3421    18.5619 H             1 RES     \\n    1801 C           40.3607    42.6587    12.4365 C             1 RES     \\n    1802 C           40.2992    43.8880    11.7722 C             1 RES     \\n    1803 C           40.2449    43.9268    10.3750 C             1 RES     \\n    1804 C           40.2523    42.7346     9.6401 C             1 RES     \\n    1805 S           40.1827    42.7832     7.8523 S             1 RES     \\n    1806 C           40.3135    41.5044    10.3065 C             1 RES     \\n    1807 C           40.3678    41.4674    11.7039 C             1 RES     \\n    1808 H           40.2937    44.8097    12.3396 H             1 RES     \\n    1809 H           40.1976    44.8814     9.8664 H             1 RES     \\n    1810 H           40.3196    40.5789     9.7448 H             1 RES     \\n    1811 H           40.4154    40.5163    12.2183 H             1 RES     \\n    1812 C           40.1827    42.8329     6.0930 C             1 RES     \\n    1813 C           40.1212    44.0622     5.4287 C             1 RES     \\n    1814 C           40.0668    44.1010     4.0314 C             1 RES     \\n    1815 C           40.0743    42.9088     3.2965 C             1 RES     \\n    1816 S           40.0046    42.9574     1.5087 S             1 RES     \\n    1817 C           40.1355    41.6786     3.9630 C             1 RES     \\n    1818 C           40.1898    41.6415     5.3603 C             1 RES     \\n    1819 H           40.1157    44.9838     5.9961 H             1 RES     \\n    1820 H           40.0196    45.0555     3.5228 H             1 RES     \\n    1821 H           40.1416    40.7531     3.4012 H             1 RES     \\n    1822 H           40.2374    40.6905     5.8748 H             1 RES     \\n    1823 H           40.8947    42.1053    32.5608 H             1 RES     \\n    1824 H           40.0046    42.9882     0.4151 H             1 RES     \\n@<TRIPOS>BOND\\n       1        1        2 1\\n       2        1        7 1\\n       3        1       56 1\\n       4        2        3 1\\n       5        2        8 1\\n       6        3        4 1\\n       7        3        9 1\\n       8        4        5 1\\n       9        4        6 1\\n      10        5       12 1\\n      11        6        7 1\\n      12        6       10 1\\n      13        7       11 1\\n      14       12       13 1\\n      15       12       18 1\\n      16       13       14 1\\n      17       13       19 1\\n      18       14       15 1\\n      19       14       20 1\\n      20       15       16 1\\n      21       15       17 1\\n      22       16       23 1\\n      23       17       18 1\\n      24       17       21 1\\n      25       18       22 1\\n      26       23       24 1\\n      27       23       29 1\\n      28       24       25 1\\n      29       24       30 1\\n      30       25       26 1\\n      31       25       31 1\\n      32       26       27 1\\n      33       26       28 1\\n      34       27       34 1\\n      35       28       29 1\\n      36       28       32 1\\n      37       29       33 1\\n      38       34       35 1\\n      39       34       40 1\\n      40       35       36 1\\n      41       35       41 1\\n      42       36       37 1\\n      43       36       42 1\\n      44       37       38 1\\n      45       37       39 1\\n      46       38       45 1\\n      47       39       40 1\\n      48       39       43 1\\n      49       40       44 1\\n      50       45       46 1\\n      51       45       51 1\\n      52       46       47 1\\n      53       46       52 1\\n      54       47       48 1\\n      55       47       53 1\\n      56       48       49 1\\n      57       48       50 1\\n      58       49       57 1\\n      59       50       51 1\\n      60       50       54 1\\n      61       51       55 1\\n      62       58       59 1\\n      63       58       64 1\\n      64       58      113 1\\n      65       59       60 1\\n      66       59       65 1\\n      67       60       61 1\\n      68       60       66 1\\n      69       61       62 1\\n      70       61       63 1\\n      71       62       69 1\\n      72       63       64 1\\n      73       63       67 1\\n      74       64       68 1\\n      75       69       70 1\\n      76       69       75 1\\n      77       70       71 1\\n      78       70       76 1\\n      79       71       72 1\\n      80       71       77 1\\n      81       72       73 1\\n      82       72       74 1\\n      83       73       80 1\\n      84       74       75 1\\n      85       74       78 1\\n      86       75       79 1\\n      87       80       81 1\\n      88       80       86 1\\n      89       81       82 1\\n      90       81       87 1\\n      91       82       83 1\\n      92       82       88 1\\n      93       83       84 1\\n      94       83       85 1\\n      95       84       91 1\\n      96       85       86 1\\n      97       85       89 1\\n      98       86       90 1\\n      99       91       92 1\\n     100       91       97 1\\n     101       92       93 1\\n     102       92       98 1\\n     103       93       94 1\\n     104       93       99 1\\n     105       94       95 1\\n     106       94       96 1\\n     107       95      102 1\\n     108       96       97 1\\n     109       96      100 1\\n     110       97      101 1\\n     111      102      103 1\\n     112      102      108 1\\n     113      103      104 1\\n     114      103      109 1\\n     115      104      105 1\\n     116      104      110 1\\n     117      105      106 1\\n     118      105      107 1\\n     119      106      114 1\\n     120      107      108 1\\n     121      107      111 1\\n     122      108      112 1\\n     123      115      116 1\\n     124      115      121 1\\n     125      115      170 1\\n     126      116      117 1\\n     127      116      122 1\\n     128      117      118 1\\n     129      117      123 1\\n     130      118      119 1\\n     131      118      120 1\\n     132      119      126 1\\n     133      120      121 1\\n     134      120      124 1\\n     135      121      125 1\\n     136      126      127 1\\n     137      126      132 1\\n     138      127      128 1\\n     139      127      133 1\\n     140      128      129 1\\n     141      128      134 1\\n     142      129      130 1\\n     143      129      131 1\\n     144      130      137 1\\n     145      131      132 1\\n     146      131      135 1\\n     147      132      136 1\\n     148      137      138 1\\n     149      137      143 1\\n     150      138      139 1\\n     151      138      144 1\\n     152      139      140 1\\n     153      139      145 1\\n     154      140      141 1\\n     155      140      142 1\\n     156      141      148 1\\n     157      142      143 1\\n     158      142      146 1\\n     159      143      147 1\\n     160      148      149 1\\n     161      148      154 1\\n     162      149      150 1\\n     163      149      155 1\\n     164      150      151 1\\n     165      150      156 1\\n     166      151      152 1\\n     167      151      153 1\\n     168      152      159 1\\n     169      153      154 1\\n     170      153      157 1\\n     171      154      158 1\\n     172      159      160 1\\n     173      159      165 1\\n     174      160      161 1\\n     175      160      166 1\\n     176      161      162 1\\n     177      161      167 1\\n     178      162      163 1\\n     179      162      164 1\\n     180      163      171 1\\n     181      164      165 1\\n     182      164      168 1\\n     183      165      169 1\\n     184      172      173 1\\n     185      172      178 1\\n     186      172      227 1\\n     187      173      174 1\\n     188      173      179 1\\n     189      174      175 1\\n     190      174      180 1\\n     191      175      176 1\\n     192      175      177 1\\n     193      176      183 1\\n     194      177      178 1\\n     195      177      181 1\\n     196      178      182 1\\n     197      183      184 1\\n     198      183      189 1\\n     199      184      185 1\\n     200      184      190 1\\n     201      185      186 1\\n     202      185      191 1\\n     203      186      187 1\\n     204      186      188 1\\n     205      187      194 1\\n     206      188      189 1\\n     207      188      192 1\\n     208      189      193 1\\n     209      194      195 1\\n     210      194      200 1\\n     211      195      196 1\\n     212      195      201 1\\n     213      196      197 1\\n     214      196      202 1\\n     215      197      198 1\\n     216      197      199 1\\n     217      198      205 1\\n     218      199      200 1\\n     219      199      203 1\\n     220      200      204 1\\n     221      205      206 1\\n     222      205      211 1\\n     223      206      207 1\\n     224      206      212 1\\n     225      207      208 1\\n     226      207      213 1\\n     227      208      209 1\\n     228      208      210 1\\n     229      209      216 1\\n     230      210      211 1\\n     231      210      214 1\\n     232      211      215 1\\n     233      216      217 1\\n     234      216      222 1\\n     235      217      218 1\\n     236      217      223 1\\n     237      218      219 1\\n     238      218      224 1\\n     239      219      220 1\\n     240      219      221 1\\n     241      220      228 1\\n     242      221      222 1\\n     243      221      225 1\\n     244      222      226 1\\n     245      229      230 1\\n     246      229      235 1\\n     247      229      284 1\\n     248      230      231 1\\n     249      230      236 1\\n     250      231      232 1\\n     251      231      237 1\\n     252      232      233 1\\n     253      232      234 1\\n     254      233      240 1\\n     255      234      235 1\\n     256      234      238 1\\n     257      235      239 1\\n     258      240      241 1\\n     259      240      246 1\\n     260      241      242 1\\n     261      241      247 1\\n     262      242      243 1\\n     263      242      248 1\\n     264      243      244 1\\n     265      243      245 1\\n     266      244      251 1\\n     267      245      246 1\\n     268      245      249 1\\n     269      246      250 1\\n     270      251      252 1\\n     271      251      257 1\\n     272      252      253 1\\n     273      252      258 1\\n     274      253      254 1\\n     275      253      259 1\\n     276      254      255 1\\n     277      254      256 1\\n     278      255      262 1\\n     279      256      257 1\\n     280      256      260 1\\n     281      257      261 1\\n     282      262      263 1\\n     283      262      268 1\\n     284      263      264 1\\n     285      263      269 1\\n     286      264      265 1\\n     287      264      270 1\\n     288      265      266 1\\n     289      265      267 1\\n     290      266      273 1\\n     291      267      268 1\\n     292      267      271 1\\n     293      268      272 1\\n     294      273      274 1\\n     295      273      279 1\\n     296      274      275 1\\n     297      274      280 1\\n     298      275      276 1\\n     299      275      281 1\\n     300      276      277 1\\n     301      276      278 1\\n     302      277      285 1\\n     303      278      279 1\\n     304      278      282 1\\n     305      279      283 1\\n     306      286      287 1\\n     307      286      292 1\\n     308      286      341 1\\n     309      287      288 1\\n     310      287      293 1\\n     311      288      289 1\\n     312      288      294 1\\n     313      289      290 1\\n     314      289      291 1\\n     315      290      297 1\\n     316      291      292 1\\n     317      291      295 1\\n     318      292      296 1\\n     319      297      298 1\\n     320      297      303 1\\n     321      298      299 1\\n     322      298      304 1\\n     323      299      300 1\\n     324      299      305 1\\n     325      300      301 1\\n     326      300      302 1\\n     327      301      308 1\\n     328      302      303 1\\n     329      302      306 1\\n     330      303      307 1\\n     331      308      309 1\\n     332      308      314 1\\n     333      309      310 1\\n     334      309      315 1\\n     335      310      311 1\\n     336      310      316 1\\n     337      311      312 1\\n     338      311      313 1\\n     339      312      319 1\\n     340      313      314 1\\n     341      313      317 1\\n     342      314      318 1\\n     343      319      320 1\\n     344      319      325 1\\n     345      320      321 1\\n     346      320      326 1\\n     347      321      322 1\\n     348      321      327 1\\n     349      322      323 1\\n     350      322      324 1\\n     351      323      330 1\\n     352      324      325 1\\n     353      324      328 1\\n     354      325      329 1\\n     355      330      331 1\\n     356      330      336 1\\n     357      331      332 1\\n     358      331      337 1\\n     359      332      333 1\\n     360      332      338 1\\n     361      333      334 1\\n     362      333      335 1\\n     363      334      342 1\\n     364      335      336 1\\n     365      335      339 1\\n     366      336      340 1\\n     367      343      344 1\\n     368      343      349 1\\n     369      343      398 1\\n     370      344      345 1\\n     371      344      350 1\\n     372      345      346 1\\n     373      345      351 1\\n     374      346      347 1\\n     375      346      348 1\\n     376      347      354 1\\n     377      348      349 1\\n     378      348      352 1\\n     379      349      353 1\\n     380      354      355 1\\n     381      354      360 1\\n     382      355      356 1\\n     383      355      361 1\\n     384      356      357 1\\n     385      356      362 1\\n     386      357      358 1\\n     387      357      359 1\\n     388      358      365 1\\n     389      359      360 1\\n     390      359      363 1\\n     391      360      364 1\\n     392      365      366 1\\n     393      365      371 1\\n     394      366      367 1\\n     395      366      372 1\\n     396      367      368 1\\n     397      367      373 1\\n     398      368      369 1\\n     399      368      370 1\\n     400      369      376 1\\n     401      370      371 1\\n     402      370      374 1\\n     403      371      375 1\\n     404      376      377 1\\n     405      376      382 1\\n     406      377      378 1\\n     407      377      383 1\\n     408      378      379 1\\n     409      378      384 1\\n     410      379      380 1\\n     411      379      381 1\\n     412      380      387 1\\n     413      381      382 1\\n     414      381      385 1\\n     415      382      386 1\\n     416      387      388 1\\n     417      387      393 1\\n     418      388      389 1\\n     419      388      394 1\\n     420      389      390 1\\n     421      389      395 1\\n     422      390      391 1\\n     423      390      392 1\\n     424      391      399 1\\n     425      392      393 1\\n     426      392      396 1\\n     427      393      397 1\\n     428      400      401 1\\n     429      400      406 1\\n     430      400      455 1\\n     431      401      402 1\\n     432      401      407 1\\n     433      402      403 1\\n     434      402      408 1\\n     435      403      404 1\\n     436      403      405 1\\n     437      404      411 1\\n     438      405      406 1\\n     439      405      409 1\\n     440      406      410 1\\n     441      411      412 1\\n     442      411      417 1\\n     443      412      413 1\\n     444      412      418 1\\n     445      413      414 1\\n     446      413      419 1\\n     447      414      415 1\\n     448      414      416 1\\n     449      415      422 1\\n     450      416      417 1\\n     451      416      420 1\\n     452      417      421 1\\n     453      422      423 1\\n     454      422      428 1\\n     455      423      424 1\\n     456      423      429 1\\n     457      424      425 1\\n     458      424      430 1\\n     459      425      426 1\\n     460      425      427 1\\n     461      426      433 1\\n     462      427      428 1\\n     463      427      431 1\\n     464      428      432 1\\n     465      433      434 1\\n     466      433      439 1\\n     467      434      435 1\\n     468      434      440 1\\n     469      435      436 1\\n     470      435      441 1\\n     471      436      437 1\\n     472      436      438 1\\n     473      437      444 1\\n     474      438      439 1\\n     475      438      442 1\\n     476      439      443 1\\n     477      444      445 1\\n     478      444      450 1\\n     479      445      446 1\\n     480      445      451 1\\n     481      446      447 1\\n     482      446      452 1\\n     483      447      448 1\\n     484      447      449 1\\n     485      448      456 1\\n     486      449      450 1\\n     487      449      453 1\\n     488      450      454 1\\n     489      457      458 1\\n     490      457      463 1\\n     491      457      512 1\\n     492      458      459 1\\n     493      458      464 1\\n     494      459      460 1\\n     495      459      465 1\\n     496      460      461 1\\n     497      460      462 1\\n     498      461      468 1\\n     499      462      463 1\\n     500      462      466 1\\n     501      463      467 1\\n     502      468      469 1\\n     503      468      474 1\\n     504      469      470 1\\n     505      469      475 1\\n     506      470      471 1\\n     507      470      476 1\\n     508      471      472 1\\n     509      471      473 1\\n     510      472      479 1\\n     511      473      474 1\\n     512      473      477 1\\n     513      474      478 1\\n     514      479      480 1\\n     515      479      485 1\\n     516      480      481 1\\n     517      480      486 1\\n     518      481      482 1\\n     519      481      487 1\\n     520      482      483 1\\n     521      482      484 1\\n     522      483      490 1\\n     523      484      485 1\\n     524      484      488 1\\n     525      485      489 1\\n     526      490      491 1\\n     527      490      496 1\\n     528      491      492 1\\n     529      491      497 1\\n     530      492      493 1\\n     531      492      498 1\\n     532      493      494 1\\n     533      493      495 1\\n     534      494      501 1\\n     535      495      496 1\\n     536      495      499 1\\n     537      496      500 1\\n     538      501      502 1\\n     539      501      507 1\\n     540      502      503 1\\n     541      502      508 1\\n     542      503      504 1\\n     543      503      509 1\\n     544      504      505 1\\n     545      504      506 1\\n     546      505      513 1\\n     547      506      507 1\\n     548      506      510 1\\n     549      507      511 1\\n     550      514      515 1\\n     551      514      520 1\\n     552      514      569 1\\n     553      515      516 1\\n     554      515      521 1\\n     555      516      517 1\\n     556      516      522 1\\n     557      517      518 1\\n     558      517      519 1\\n     559      518      525 1\\n     560      519      520 1\\n     561      519      523 1\\n     562      520      524 1\\n     563      525      526 1\\n     564      525      531 1\\n     565      526      527 1\\n     566      526      532 1\\n     567      527      528 1\\n     568      527      533 1\\n     569      528      529 1\\n     570      528      530 1\\n     571      529      536 1\\n     572      530      531 1\\n     573      530      534 1\\n     574      531      535 1\\n     575      536      537 1\\n     576      536      542 1\\n     577      537      538 1\\n     578      537      543 1\\n     579      538      539 1\\n     580      538      544 1\\n     581      539      540 1\\n     582      539      541 1\\n     583      540      547 1\\n     584      541      542 1\\n     585      541      545 1\\n     586      542      546 1\\n     587      547      548 1\\n     588      547      553 1\\n     589      548      549 1\\n     590      548      554 1\\n     591      549      550 1\\n     592      549      555 1\\n     593      550      551 1\\n     594      550      552 1\\n     595      551      558 1\\n     596      552      553 1\\n     597      552      556 1\\n     598      553      557 1\\n     599      558      559 1\\n     600      558      564 1\\n     601      559      560 1\\n     602      559      565 1\\n     603      560      561 1\\n     604      560      566 1\\n     605      561      562 1\\n     606      561      563 1\\n     607      562      570 1\\n     608      563      564 1\\n     609      563      567 1\\n     610      564      568 1\\n     611      571      572 1\\n     612      571      577 1\\n     613      571      626 1\\n     614      572      573 1\\n     615      572      578 1\\n     616      573      574 1\\n     617      573      579 1\\n     618      574      575 1\\n     619      574      576 1\\n     620      575      582 1\\n     621      576      577 1\\n     622      576      580 1\\n     623      577      581 1\\n     624      582      583 1\\n     625      582      588 1\\n     626      583      584 1\\n     627      583      589 1\\n     628      584      585 1\\n     629      584      590 1\\n     630      585      586 1\\n     631      585      587 1\\n     632      586      593 1\\n     633      587      588 1\\n     634      587      591 1\\n     635      588      592 1\\n     636      593      594 1\\n     637      593      599 1\\n     638      594      595 1\\n     639      594      600 1\\n     640      595      596 1\\n     641      595      601 1\\n     642      596      597 1\\n     643      596      598 1\\n     644      597      604 1\\n     645      598      599 1\\n     646      598      602 1\\n     647      599      603 1\\n     648      604      605 1\\n     649      604      610 1\\n     650      605      606 1\\n     651      605      611 1\\n     652      606      607 1\\n     653      606      612 1\\n     654      607      608 1\\n     655      607      609 1\\n     656      608      615 1\\n     657      609      610 1\\n     658      609      613 1\\n     659      610      614 1\\n     660      615      616 1\\n     661      615      621 1\\n     662      616      617 1\\n     663      616      622 1\\n     664      617      618 1\\n     665      617      623 1\\n     666      618      619 1\\n     667      618      620 1\\n     668      619      627 1\\n     669      620      621 1\\n     670      620      624 1\\n     671      621      625 1\\n     672      628      629 1\\n     673      628      634 1\\n     674      628      683 1\\n     675      629      630 1\\n     676      629      635 1\\n     677      630      631 1\\n     678      630      636 1\\n     679      631      632 1\\n     680      631      633 1\\n     681      632      639 1\\n     682      633      634 1\\n     683      633      637 1\\n     684      634      638 1\\n     685      639      640 1\\n     686      639      645 1\\n     687      640      641 1\\n     688      640      646 1\\n     689      641      642 1\\n     690      641      647 1\\n     691      642      643 1\\n     692      642      644 1\\n     693      643      650 1\\n     694      644      645 1\\n     695      644      648 1\\n     696      645      649 1\\n     697      650      651 1\\n     698      650      656 1\\n     699      651      652 1\\n     700      651      657 1\\n     701      652      653 1\\n     702      652      658 1\\n     703      653      654 1\\n     704      653      655 1\\n     705      654      661 1\\n     706      655      656 1\\n     707      655      659 1\\n     708      656      660 1\\n     709      661      662 1\\n     710      661      667 1\\n     711      662      663 1\\n     712      662      668 1\\n     713      663      664 1\\n     714      663      669 1\\n     715      664      665 1\\n     716      664      666 1\\n     717      665      672 1\\n     718      666      667 1\\n     719      666      670 1\\n     720      667      671 1\\n     721      672      673 1\\n     722      672      678 1\\n     723      673      674 1\\n     724      673      679 1\\n     725      674      675 1\\n     726      674      680 1\\n     727      675      676 1\\n     728      675      677 1\\n     729      676      684 1\\n     730      677      678 1\\n     731      677      681 1\\n     732      678      682 1\\n     733      685      686 1\\n     734      685      691 1\\n     735      685      740 1\\n     736      686      687 1\\n     737      686      692 1\\n     738      687      688 1\\n     739      687      693 1\\n     740      688      689 1\\n     741      688      690 1\\n     742      689      696 1\\n     743      690      691 1\\n     744      690      694 1\\n     745      691      695 1\\n     746      696      697 1\\n     747      696      702 1\\n     748      697      698 1\\n     749      697      703 1\\n     750      698      699 1\\n     751      698      704 1\\n     752      699      700 1\\n     753      699      701 1\\n     754      700      707 1\\n     755      701      702 1\\n     756      701      705 1\\n     757      702      706 1\\n     758      707      708 1\\n     759      707      713 1\\n     760      708      709 1\\n     761      708      714 1\\n     762      709      710 1\\n     763      709      715 1\\n     764      710      711 1\\n     765      710      712 1\\n     766      711      718 1\\n     767      712      713 1\\n     768      712      716 1\\n     769      713      717 1\\n     770      718      719 1\\n     771      718      724 1\\n     772      719      720 1\\n     773      719      725 1\\n     774      720      721 1\\n     775      720      726 1\\n     776      721      722 1\\n     777      721      723 1\\n     778      722      729 1\\n     779      723      724 1\\n     780      723      727 1\\n     781      724      728 1\\n     782      729      730 1\\n     783      729      735 1\\n     784      730      731 1\\n     785      730      736 1\\n     786      731      732 1\\n     787      731      737 1\\n     788      732      733 1\\n     789      732      734 1\\n     790      733      741 1\\n     791      734      735 1\\n     792      734      738 1\\n     793      735      739 1\\n     794      742      743 1\\n     795      742      748 1\\n     796      742      797 1\\n     797      743      744 1\\n     798      743      749 1\\n     799      744      745 1\\n     800      744      750 1\\n     801      745      746 1\\n     802      745      747 1\\n     803      746      753 1\\n     804      747      748 1\\n     805      747      751 1\\n     806      748      752 1\\n     807      753      754 1\\n     808      753      759 1\\n     809      754      755 1\\n     810      754      760 1\\n     811      755      756 1\\n     812      755      761 1\\n     813      756      757 1\\n     814      756      758 1\\n     815      757      764 1\\n     816      758      759 1\\n     817      758      762 1\\n     818      759      763 1\\n     819      764      765 1\\n     820      764      770 1\\n     821      765      766 1\\n     822      765      771 1\\n     823      766      767 1\\n     824      766      772 1\\n     825      767      768 1\\n     826      767      769 1\\n     827      768      775 1\\n     828      769      770 1\\n     829      769      773 1\\n     830      770      774 1\\n     831      775      776 1\\n     832      775      781 1\\n     833      776      777 1\\n     834      776      782 1\\n     835      777      778 1\\n     836      777      783 1\\n     837      778      779 1\\n     838      778      780 1\\n     839      779      786 1\\n     840      780      781 1\\n     841      780      784 1\\n     842      781      785 1\\n     843      786      787 1\\n     844      786      792 1\\n     845      787      788 1\\n     846      787      793 1\\n     847      788      789 1\\n     848      788      794 1\\n     849      789      790 1\\n     850      789      791 1\\n     851      790      798 1\\n     852      791      792 1\\n     853      791      795 1\\n     854      792      796 1\\n     855      799      800 1\\n     856      799      805 1\\n     857      799      854 1\\n     858      800      801 1\\n     859      800      806 1\\n     860      801      802 1\\n     861      801      807 1\\n     862      802      803 1\\n     863      802      804 1\\n     864      803      810 1\\n     865      804      805 1\\n     866      804      808 1\\n     867      805      809 1\\n     868      810      811 1\\n     869      810      816 1\\n     870      811      812 1\\n     871      811      817 1\\n     872      812      813 1\\n     873      812      818 1\\n     874      813      814 1\\n     875      813      815 1\\n     876      814      821 1\\n     877      815      816 1\\n     878      815      819 1\\n     879      816      820 1\\n     880      821      822 1\\n     881      821      827 1\\n     882      822      823 1\\n     883      822      828 1\\n     884      823      824 1\\n     885      823      829 1\\n     886      824      825 1\\n     887      824      826 1\\n     888      825      832 1\\n     889      826      827 1\\n     890      826      830 1\\n     891      827      831 1\\n     892      832      833 1\\n     893      832      838 1\\n     894      833      834 1\\n     895      833      839 1\\n     896      834      835 1\\n     897      834      840 1\\n     898      835      836 1\\n     899      835      837 1\\n     900      836      843 1\\n     901      837      838 1\\n     902      837      841 1\\n     903      838      842 1\\n     904      843      844 1\\n     905      843      849 1\\n     906      844      845 1\\n     907      844      850 1\\n     908      845      846 1\\n     909      845      851 1\\n     910      846      847 1\\n     911      846      848 1\\n     912      847      855 1\\n     913      848      849 1\\n     914      848      852 1\\n     915      849      853 1\\n     916      856      857 1\\n     917      856      862 1\\n     918      856      911 1\\n     919      857      858 1\\n     920      857      863 1\\n     921      858      859 1\\n     922      858      864 1\\n     923      859      860 1\\n     924      859      861 1\\n     925      860      867 1\\n     926      861      862 1\\n     927      861      865 1\\n     928      862      866 1\\n     929      867      868 1\\n     930      867      873 1\\n     931      868      869 1\\n     932      868      874 1\\n     933      869      870 1\\n     934      869      875 1\\n     935      870      871 1\\n     936      870      872 1\\n     937      871      878 1\\n     938      872      873 1\\n     939      872      876 1\\n     940      873      877 1\\n     941      878      879 1\\n     942      878      884 1\\n     943      879      880 1\\n     944      879      885 1\\n     945      880      881 1\\n     946      880      886 1\\n     947      881      882 1\\n     948      881      883 1\\n     949      882      889 1\\n     950      883      884 1\\n     951      883      887 1\\n     952      884      888 1\\n     953      889      890 1\\n     954      889      895 1\\n     955      890      891 1\\n     956      890      896 1\\n     957      891      892 1\\n     958      891      897 1\\n     959      892      893 1\\n     960      892      894 1\\n     961      893      900 1\\n     962      894      895 1\\n     963      894      898 1\\n     964      895      899 1\\n     965      900      901 1\\n     966      900      906 1\\n     967      901      902 1\\n     968      901      907 1\\n     969      902      903 1\\n     970      902      908 1\\n     971      903      904 1\\n     972      903      905 1\\n     973      904      912 1\\n     974      905      906 1\\n     975      905      909 1\\n     976      906      910 1\\n     977      913      914 1\\n     978      913      919 1\\n     979      913      968 1\\n     980      914      915 1\\n     981      914      920 1\\n     982      915      916 1\\n     983      915      921 1\\n     984      916      917 1\\n     985      916      918 1\\n     986      917      924 1\\n     987      918      919 1\\n     988      918      922 1\\n     989      919      923 1\\n     990      924      925 1\\n     991      924      930 1\\n     992      925      926 1\\n     993      925      931 1\\n     994      926      927 1\\n     995      926      932 1\\n     996      927      928 1\\n     997      927      929 1\\n     998      928      935 1\\n     999      929      930 1\\n    1000      929      933 1\\n    1001      930      934 1\\n    1002      935      936 1\\n    1003      935      941 1\\n    1004      936      937 1\\n    1005      936      942 1\\n    1006      937      938 1\\n    1007      937      943 1\\n    1008      938      939 1\\n    1009      938      940 1\\n    1010      939      946 1\\n    1011      940      941 1\\n    1012      940      944 1\\n    1013      941      945 1\\n    1014      946      947 1\\n    1015      946      952 1\\n    1016      947      948 1\\n    1017      947      953 1\\n    1018      948      949 1\\n    1019      948      954 1\\n    1020      949      950 1\\n    1021      949      951 1\\n    1022      950      957 1\\n    1023      951      952 1\\n    1024      951      955 1\\n    1025      952      956 1\\n    1026      957      958 1\\n    1027      957      963 1\\n    1028      958      959 1\\n    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1\\n    1771     1654     1660 1\\n    1772     1654     1709 1\\n    1773     1655     1656 1\\n    1774     1655     1661 1\\n    1775     1656     1657 1\\n    1776     1656     1662 1\\n    1777     1657     1658 1\\n    1778     1657     1659 1\\n    1779     1658     1665 1\\n    1780     1659     1660 1\\n    1781     1659     1663 1\\n    1782     1660     1664 1\\n    1783     1665     1666 1\\n    1784     1665     1671 1\\n    1785     1666     1667 1\\n    1786     1666     1672 1\\n    1787     1667     1668 1\\n    1788     1667     1673 1\\n    1789     1668     1669 1\\n    1790     1668     1670 1\\n    1791     1669     1676 1\\n    1792     1670     1671 1\\n    1793     1670     1674 1\\n    1794     1671     1675 1\\n    1795     1676     1677 1\\n    1796     1676     1682 1\\n    1797     1677     1678 1\\n    1798     1677     1683 1\\n    1799     1678     1679 1\\n    1800     1678     1684 1\\n    1801     1679     1680 1\\n    1802     1679     1681 1\\n    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1\\n    1900     1771     1773 1\\n    1901     1772     1779 1\\n    1902     1773     1774 1\\n    1903     1773     1777 1\\n    1904     1774     1778 1\\n    1905     1779     1780 1\\n    1906     1779     1785 1\\n    1907     1780     1781 1\\n    1908     1780     1786 1\\n    1909     1781     1782 1\\n    1910     1781     1787 1\\n    1911     1782     1783 1\\n    1912     1782     1784 1\\n    1913     1783     1790 1\\n    1914     1784     1785 1\\n    1915     1784     1788 1\\n    1916     1785     1789 1\\n    1917     1790     1791 1\\n    1918     1790     1796 1\\n    1919     1791     1792 1\\n    1920     1791     1797 1\\n    1921     1792     1793 1\\n    1922     1792     1798 1\\n    1923     1793     1794 1\\n    1924     1793     1795 1\\n    1925     1794     1801 1\\n    1926     1795     1796 1\\n    1927     1795     1799 1\\n    1928     1796     1800 1\\n    1929     1801     1802 1\\n    1930     1801     1807 1\\n    1931     1802     1803 1\\n    1932     1802     1808 1\\n    1933     1803     1804 1\\n    1934     1803     1809 1\\n    1935     1804     1805 1\\n    1936     1804     1806 1\\n    1937     1805     1812 1\\n    1938     1806     1807 1\\n    1939     1806     1810 1\\n    1940     1807     1811 1\\n    1941     1812     1813 1\\n    1942     1812     1818 1\\n    1943     1813     1814 1\\n    1944     1813     1819 1\\n    1945     1814     1815 1\\n    1946     1814     1820 1\\n    1947     1815     1816 1\\n    1948     1815     1817 1\\n    1949     1816     1824 1\\n    1950     1817     1818 1\\n    1951     1817     1821 1\\n    1952     1818     1822 1\\n@<TRIPOS>SUBSTRUCTURE\\n       1 RES             1 RESIDUE    0 **** ROOT      0\\n\",\"mol2\");\n\tviewer_17056072821786847.setStyle({\"stick\": {\"radius\": 0.2, \"color\": \"grey\"}, \"sphere\": {\"scale\": 0.3, \"colorscheme\": {}}});\n\tviewer_17056072821786847.zoomTo();\nviewer_17056072821786847.render();\n});\n</script>",
      "text/html": [
       "<div id=\"3dmolviewer_17056072821786847\"  style=\"position: relative; width: 640px; height: 480px;\">\n",
       "        <p id=\"3dmolwarning_17056072821786847\" style=\"background-color:#ffcccc;color:black\">You appear to be running in JupyterLab (or JavaScript failed to load for some other reason).  You need to install the 3dmol extension: <br>\n",
       "        <tt>jupyter labextension install jupyterlab_3dmol</tt></p>\n",
       "        </div>\n",
       "<script>\n",
       "\n",
       "var loadScriptAsync = function(uri){\n",
       "  return new Promise((resolve, reject) => {\n",
       "    //this is to ignore the existence of requirejs amd\n",
       "    var savedexports, savedmodule;\n",
       "    if (typeof exports !== 'undefined') savedexports = exports;\n",
       "    else exports = {}\n",
       "    if (typeof module !== 'undefined') savedmodule = module;\n",
       "    else module = {}\n",
       "\n",
       "    var tag = document.createElement('script');\n",
       "    tag.src = uri;\n",
       "    tag.async = true;\n",
       "    tag.onload = () => {\n",
       "        exports = savedexports;\n",
       "        module = savedmodule;\n",
       "        resolve();\n",
       "    };\n",
       "  var firstScriptTag = document.getElementsByTagName('script')[0];\n",
       "  firstScriptTag.parentNode.insertBefore(tag, firstScriptTag);\n",
       "});\n",
       "};\n",
       "\n",
       "if(typeof $3Dmolpromise === 'undefined') {\n",
       "$3Dmolpromise = null;\n",
       "  $3Dmolpromise = loadScriptAsync('https://cdnjs.cloudflare.com/ajax/libs/3Dmol/2.0.4/3Dmol-min.js');\n",
       "}\n",
       "\n",
       "var viewer_17056072821786847 = null;\n",
       "var warn = document.getElementById(\"3dmolwarning_17056072821786847\");\n",
       "if(warn) {\n",
       "    warn.parentNode.removeChild(warn);\n",
       "}\n",
       "$3Dmolpromise.then(function() {\n",
       "viewer_17056072821786847 = $3Dmol.createViewer(document.getElementById(\"3dmolviewer_17056072821786847\"),{backgroundColor:\"white\"});\n",
       "viewer_17056072821786847.zoomTo();\n",
       "\tviewer_17056072821786847.addModel(\"@<TRIPOS>MOLECULE\\nRES\\n1824 1952 1 0 1\\nSMALL\\nNO_CHARGES\\n@<TRIPOS>CRYSIN\\n   45.9448    50.0618    34.1456    90.0000    90.0000    90.0000 1 1\\n@<TRIPOS>ATOM\\n       1 C            5.8947     7.1362    31.4672 C             1 RES     \\n       2 C            5.8333     8.3654    30.8029 C             1 RES     \\n       3 C            5.7789     8.4043    29.4057 C             1 RES     \\n       4 C            5.7863     7.2121    28.6708 C             1 RES     \\n       5 S            5.7167     7.2606    26.8829 S             1 RES     \\n       6 C            5.8476     5.9819    29.3372 C             1 RES     \\n       7 C            5.9019     5.9448    30.7345 C             1 RES     \\n       8 H            5.8277     9.2871    31.3703 H             1 RES     \\n       9 H            5.7317     9.3588    28.8970 H             1 RES     \\n      10 H            5.8536     5.0564    28.7755 H             1 RES     \\n      11 H            5.9494     4.9938    31.2490 H             1 RES     \\n      12 C            5.7167     7.3103    25.1236 C             1 RES     \\n      13 C            5.6552     8.5396    24.4594 C             1 RES     \\n      14 C            5.6009     8.5785    23.0621 C             1 RES     \\n      15 C            5.6083     7.3863    22.3272 C             1 RES     \\n      16 S            5.5387     7.4348    20.5394 S             1 RES     \\n      17 C            5.6696     6.1560    22.9937 C             1 RES     \\n      18 C            5.7238     6.1190    24.3910 C             1 RES     \\n      19 H            5.6497     9.4613    25.0267 H             1 RES     \\n      20 H            5.5537     9.5330    22.5535 H             1 RES     \\n      21 H            5.6756     5.2306    22.4319 H             1 RES     \\n      22 H            5.7714     5.1679    24.9054 H             1 RES     \\n      23 C            5.5387     7.4845    18.7801 C             1 RES     \\n      24 C            5.4772     8.7138    18.1158 C             1 RES     \\n      25 C            5.4229     8.7526    16.7185 C             1 RES     \\n      26 C            5.4303     7.5605    15.9837 C             1 RES     \\n      27 S            5.3607     7.6090    14.1958 S             1 RES     \\n      28 C            5.4915     6.3302    16.6501 C             1 RES     \\n      29 C            5.5458     6.2932    18.0474 C             1 RES     \\n      30 H            5.4717     9.6355    18.6832 H             1 RES     \\n      31 H            5.3756     9.7072    16.2099 H             1 RES     \\n      32 H            5.4976     5.4047    16.0884 H             1 RES     \\n      33 H            5.5934     5.3421    18.5619 H             1 RES     \\n      34 C            5.3607     7.6587    12.4365 C             1 RES     \\n      35 C            5.2992     8.8880    11.7722 C             1 RES     \\n      36 C            5.2449     8.9268    10.3750 C             1 RES     \\n      37 C            5.2523     7.7346     9.6401 C             1 RES     \\n      38 S            5.1827     7.7832     7.8523 S             1 RES     \\n      39 C            5.3135     6.5044    10.3065 C             1 RES     \\n      40 C            5.3678     6.4674    11.7039 C             1 RES     \\n      41 H            5.2937     9.8097    12.3396 H             1 RES     \\n      42 H            5.1976     9.8814     9.8664 H             1 RES     \\n      43 H            5.3196     5.5789     9.7448 H             1 RES     \\n      44 H            5.4154     5.5163    12.2183 H             1 RES     \\n      45 C            5.1827     7.8329     6.0930 C             1 RES     \\n      46 C            5.1212     9.0622     5.4287 C             1 RES     \\n      47 C            5.0668     9.1010     4.0314 C             1 RES     \\n      48 C            5.0743     7.9088     3.2965 C             1 RES     \\n      49 S            5.0046     7.9574     1.5087 S             1 RES     \\n      50 C            5.1355     6.6786     3.9630 C             1 RES     \\n      51 C            5.1898     6.6415     5.3603 C             1 RES     \\n      52 H            5.1157     9.9838     5.9961 H             1 RES     \\n      53 H            5.0196    10.0555     3.5228 H             1 RES     \\n      54 H            5.1416     5.7531     3.4012 H             1 RES     \\n      55 H            5.2374     5.6905     5.8748 H             1 RES     \\n      56 H            5.8947     7.1053    32.5608 H             1 RES     \\n      57 H            5.0046     7.9882     0.4151 H             1 RES     \\n      58 C           10.8947    12.1362    31.4672 C             1 RES     \\n      59 C           10.8333    13.3654    30.8029 C             1 RES     \\n      60 C           10.7789    13.4043    29.4057 C             1 RES     \\n      61 C           10.7863    12.2121    28.6708 C             1 RES     \\n      62 S           10.7167    12.2606    26.8829 S             1 RES     \\n      63 C           10.8476    10.9819    29.3372 C             1 RES     \\n      64 C           10.9019    10.9448    30.7345 C             1 RES     \\n      65 H           10.8277    14.2871    31.3703 H             1 RES     \\n      66 H           10.7317    14.3588    28.8970 H             1 RES     \\n      67 H           10.8536    10.0564    28.7755 H             1 RES     \\n      68 H           10.9494     9.9938    31.2490 H             1 RES     \\n      69 C           10.7167    12.3103    25.1236 C             1 RES     \\n      70 C           10.6552    13.5396    24.4594 C             1 RES     \\n      71 C           10.6009    13.5785    23.0621 C             1 RES     \\n      72 C           10.6083    12.3863    22.3272 C             1 RES     \\n      73 S           10.5387    12.4348    20.5394 S             1 RES     \\n      74 C           10.6696    11.1560    22.9937 C             1 RES     \\n      75 C           10.7238    11.1190    24.3910 C             1 RES     \\n      76 H           10.6497    14.4613    25.0267 H             1 RES     \\n      77 H           10.5537    14.5330    22.5535 H             1 RES     \\n      78 H           10.6756    10.2306    22.4319 H             1 RES     \\n      79 H           10.7714    10.1679    24.9054 H             1 RES     \\n      80 C           10.5387    12.4845    18.7801 C             1 RES     \\n      81 C           10.4772    13.7138    18.1158 C             1 RES     \\n      82 C           10.4229    13.7526    16.7185 C             1 RES     \\n      83 C           10.4303    12.5605    15.9837 C             1 RES     \\n      84 S           10.3607    12.6090    14.1958 S             1 RES     \\n      85 C           10.4915    11.3302    16.6501 C             1 RES     \\n      86 C           10.5458    11.2932    18.0474 C             1 RES     \\n      87 H           10.4717    14.6355    18.6832 H             1 RES     \\n      88 H           10.3756    14.7072    16.2099 H             1 RES     \\n      89 H           10.4976    10.4047    16.0884 H             1 RES     \\n      90 H           10.5934    10.3421    18.5619 H             1 RES     \\n      91 C           10.3607    12.6587    12.4365 C             1 RES     \\n      92 C           10.2992    13.8880    11.7722 C             1 RES     \\n      93 C           10.2449    13.9268    10.3750 C             1 RES     \\n      94 C           10.2523    12.7346     9.6401 C             1 RES     \\n      95 S           10.1827    12.7832     7.8523 S             1 RES     \\n      96 C           10.3135    11.5044    10.3065 C             1 RES     \\n      97 C           10.3678    11.4674    11.7039 C             1 RES     \\n      98 H           10.2937    14.8097    12.3396 H             1 RES     \\n      99 H           10.1976    14.8814     9.8664 H             1 RES     \\n     100 H           10.3196    10.5789     9.7448 H             1 RES     \\n     101 H           10.4154    10.5163    12.2183 H             1 RES     \\n     102 C           10.1827    12.8329     6.0930 C             1 RES     \\n     103 C           10.1212    14.0622     5.4287 C             1 RES     \\n     104 C           10.0668    14.1010     4.0314 C             1 RES     \\n     105 C           10.0743    12.9088     3.2965 C             1 RES     \\n     106 S           10.0046    12.9574     1.5087 S             1 RES     \\n     107 C           10.1355    11.6786     3.9630 C             1 RES     \\n     108 C           10.1898    11.6415     5.3603 C             1 RES     \\n     109 H           10.1157    14.9838     5.9961 H             1 RES     \\n     110 H           10.0196    15.0555     3.5228 H             1 RES     \\n     111 H           10.1416    10.7531     3.4012 H             1 RES     \\n     112 H           10.2374    10.6905     5.8748 H             1 RES     \\n     113 H           10.8947    12.1053    32.5608 H             1 RES     \\n     114 H           10.0046    12.9882     0.4151 H             1 RES     \\n     115 C            5.8947    17.1362    31.4672 C             1 RES     \\n     116 C            5.8333    18.3654    30.8029 C             1 RES     \\n     117 C            5.7789    18.4043    29.4057 C             1 RES     \\n     118 C            5.7863    17.2121    28.6708 C             1 RES     \\n     119 S            5.7167    17.2606    26.8829 S             1 RES     \\n     120 C            5.8476    15.9819    29.3372 C             1 RES     \\n     121 C            5.9019    15.9448    30.7345 C             1 RES     \\n     122 H            5.8277    19.2871    31.3703 H             1 RES     \\n     123 H            5.7317    19.3588    28.8970 H             1 RES     \\n     124 H            5.8536    15.0564    28.7755 H             1 RES     \\n     125 H            5.9494    14.9938    31.2490 H             1 RES     \\n     126 C            5.7167    17.3103    25.1236 C             1 RES     \\n     127 C            5.6552    18.5396    24.4594 C             1 RES     \\n     128 C            5.6009    18.5785    23.0621 C             1 RES     \\n     129 C            5.6083    17.3863    22.3272 C             1 RES     \\n     130 S            5.5387    17.4348    20.5394 S             1 RES     \\n     131 C            5.6696    16.1560    22.9937 C             1 RES     \\n     132 C            5.7238    16.1190    24.3910 C             1 RES     \\n     133 H            5.6497    19.4613    25.0267 H             1 RES     \\n     134 H            5.5537    19.5330    22.5535 H             1 RES     \\n     135 H            5.6756    15.2306    22.4319 H             1 RES     \\n     136 H            5.7714    15.1679    24.9054 H             1 RES     \\n     137 C            5.5387    17.4845    18.7801 C             1 RES     \\n     138 C            5.4772    18.7138    18.1158 C             1 RES     \\n     139 C            5.4229    18.7526    16.7185 C             1 RES     \\n     140 C            5.4303    17.5605    15.9837 C             1 RES     \\n     141 S            5.3607    17.6090    14.1958 S             1 RES     \\n     142 C            5.4915    16.3302    16.6501 C             1 RES     \\n     143 C            5.5458    16.2932    18.0474 C             1 RES     \\n     144 H            5.4717    19.6355    18.6832 H             1 RES     \\n     145 H            5.3756    19.7072    16.2099 H             1 RES     \\n     146 H            5.4976    15.4047    16.0884 H             1 RES     \\n     147 H            5.5934    15.3421    18.5619 H             1 RES     \\n     148 C            5.3607    17.6587    12.4365 C             1 RES     \\n     149 C            5.2992    18.8880    11.7722 C             1 RES     \\n     150 C            5.2449    18.9268    10.3750 C             1 RES     \\n     151 C            5.2523    17.7346     9.6401 C             1 RES     \\n     152 S            5.1827    17.7832     7.8523 S             1 RES     \\n     153 C            5.3135    16.5044    10.3065 C             1 RES     \\n     154 C            5.3678    16.4674    11.7039 C             1 RES     \\n     155 H            5.2937    19.8097    12.3396 H             1 RES     \\n     156 H            5.1976    19.8814     9.8664 H             1 RES     \\n     157 H            5.3196    15.5789     9.7448 H             1 RES     \\n     158 H            5.4154    15.5163    12.2183 H             1 RES     \\n     159 C            5.1827    17.8329     6.0930 C             1 RES     \\n     160 C            5.1212    19.0622     5.4287 C             1 RES     \\n     161 C            5.0668    19.1010     4.0314 C             1 RES     \\n     162 C            5.0743    17.9088     3.2965 C             1 RES     \\n     163 S            5.0046    17.9574     1.5087 S             1 RES     \\n     164 C            5.1355    16.6786     3.9630 C             1 RES     \\n     165 C            5.1898    16.6415     5.3603 C             1 RES     \\n     166 H            5.1157    19.9838     5.9961 H             1 RES     \\n     167 H            5.0196    20.0555     3.5228 H             1 RES     \\n     168 H            5.1416    15.7531     3.4012 H             1 RES     \\n     169 H            5.2374    15.6905     5.8748 H             1 RES     \\n     170 H            5.8947    17.1053    32.5608 H             1 RES     \\n     171 H            5.0046    17.9882     0.4151 H             1 RES     \\n     172 C           10.8947    22.1362    31.4672 C             1 RES     \\n     173 C           10.8333    23.3654    30.8029 C             1 RES     \\n     174 C           10.7789    23.4043    29.4057 C             1 RES     \\n     175 C           10.7863    22.2121    28.6708 C             1 RES     \\n     176 S           10.7167    22.2606    26.8829 S             1 RES     \\n     177 C           10.8476    20.9819    29.3372 C             1 RES     \\n     178 C           10.9019    20.9448    30.7345 C             1 RES     \\n     179 H           10.8277    24.2871    31.3703 H             1 RES     \\n     180 H           10.7317    24.3588    28.8970 H             1 RES     \\n     181 H           10.8536    20.0564    28.7755 H             1 RES     \\n     182 H           10.9494    19.9938    31.2490 H             1 RES     \\n     183 C           10.7167    22.3103    25.1236 C             1 RES     \\n     184 C           10.6552    23.5396    24.4594 C             1 RES     \\n     185 C           10.6009    23.5785    23.0621 C             1 RES     \\n     186 C           10.6083    22.3863    22.3272 C             1 RES     \\n     187 S           10.5387    22.4348    20.5394 S             1 RES     \\n     188 C           10.6696    21.1560    22.9937 C             1 RES     \\n     189 C           10.7238    21.1190    24.3910 C             1 RES     \\n     190 H           10.6497    24.4613    25.0267 H             1 RES     \\n     191 H           10.5537    24.5330    22.5535 H             1 RES     \\n     192 H           10.6756    20.2306    22.4319 H             1 RES     \\n     193 H           10.7714    20.1679    24.9054 H             1 RES     \\n     194 C           10.5387    22.4845    18.7801 C             1 RES     \\n     195 C           10.4772    23.7138    18.1158 C             1 RES     \\n     196 C           10.4229    23.7526    16.7185 C             1 RES     \\n     197 C           10.4303    22.5605    15.9837 C             1 RES     \\n     198 S           10.3607    22.6090    14.1958 S             1 RES     \\n     199 C           10.4915    21.3302    16.6501 C             1 RES     \\n     200 C           10.5458    21.2932    18.0474 C             1 RES     \\n     201 H           10.4717    24.6355    18.6832 H             1 RES     \\n     202 H           10.3756    24.7072    16.2099 H             1 RES     \\n     203 H           10.4976    20.4047    16.0884 H             1 RES     \\n     204 H           10.5934    20.3421    18.5619 H             1 RES     \\n     205 C           10.3607    22.6587    12.4365 C             1 RES     \\n     206 C           10.2992    23.8880    11.7722 C             1 RES     \\n     207 C           10.2449    23.9268    10.3750 C             1 RES     \\n     208 C           10.2523    22.7346     9.6401 C             1 RES     \\n     209 S           10.1827    22.7832     7.8523 S             1 RES     \\n     210 C           10.3135    21.5044    10.3065 C             1 RES     \\n     211 C           10.3678    21.4674    11.7039 C             1 RES     \\n     212 H           10.2937    24.8097    12.3396 H             1 RES     \\n     213 H           10.1976    24.8814     9.8664 H             1 RES     \\n     214 H           10.3196    20.5789     9.7448 H             1 RES     \\n     215 H           10.4154    20.5163    12.2183 H             1 RES     \\n     216 C           10.1827    22.8329     6.0930 C             1 RES     \\n     217 C           10.1212    24.0622     5.4287 C             1 RES     \\n     218 C           10.0668    24.1010     4.0314 C             1 RES     \\n     219 C           10.0743    22.9088     3.2965 C             1 RES     \\n     220 S           10.0046    22.9574     1.5087 S             1 RES     \\n     221 C           10.1355    21.6786     3.9630 C             1 RES     \\n     222 C           10.1898    21.6415     5.3603 C             1 RES     \\n     223 H           10.1157    24.9838     5.9961 H             1 RES     \\n     224 H           10.0196    25.0555     3.5228 H             1 RES     \\n     225 H           10.1416    20.7531     3.4012 H             1 RES     \\n     226 H           10.2374    20.6905     5.8748 H             1 RES     \\n     227 H           10.8947    22.1053    32.5608 H             1 RES     \\n     228 H           10.0046    22.9882     0.4151 H             1 RES     \\n     229 C            5.8947    27.1362    31.4672 C             1 RES     \\n     230 C            5.8333    28.3654    30.8029 C             1 RES     \\n     231 C            5.7789    28.4043    29.4057 C             1 RES     \\n     232 C            5.7863    27.2121    28.6708 C             1 RES     \\n     233 S            5.7167    27.2606    26.8829 S             1 RES     \\n     234 C            5.8476    25.9819    29.3372 C             1 RES     \\n     235 C            5.9019    25.9448    30.7345 C             1 RES     \\n     236 H            5.8277    29.2871    31.3703 H             1 RES     \\n     237 H            5.7317    29.3588    28.8970 H             1 RES     \\n     238 H            5.8536    25.0564    28.7755 H             1 RES     \\n     239 H            5.9494    24.9938    31.2490 H             1 RES     \\n     240 C            5.7167    27.3103    25.1236 C             1 RES     \\n     241 C            5.6552    28.5396    24.4594 C             1 RES     \\n     242 C            5.6009    28.5785    23.0621 C             1 RES     \\n     243 C            5.6083    27.3863    22.3272 C             1 RES     \\n     244 S            5.5387    27.4348    20.5394 S             1 RES     \\n     245 C            5.6696    26.1560    22.9937 C             1 RES     \\n     246 C            5.7238    26.1190    24.3910 C             1 RES     \\n     247 H            5.6497    29.4613    25.0267 H             1 RES     \\n     248 H            5.5537    29.5330    22.5535 H             1 RES     \\n     249 H            5.6756    25.2306    22.4319 H             1 RES     \\n     250 H            5.7714    25.1679    24.9054 H             1 RES     \\n     251 C            5.5387    27.4845    18.7801 C             1 RES     \\n     252 C            5.4772    28.7138    18.1158 C             1 RES     \\n     253 C            5.4229    28.7526    16.7185 C             1 RES     \\n     254 C            5.4303    27.5605    15.9837 C             1 RES     \\n     255 S            5.3607    27.6090    14.1958 S             1 RES     \\n     256 C            5.4915    26.3302    16.6501 C             1 RES     \\n     257 C            5.5458    26.2932    18.0474 C             1 RES     \\n     258 H            5.4717    29.6355    18.6832 H             1 RES     \\n     259 H            5.3756    29.7072    16.2099 H             1 RES     \\n     260 H            5.4976    25.4047    16.0884 H             1 RES     \\n     261 H            5.5934    25.3421    18.5619 H             1 RES     \\n     262 C            5.3607    27.6587    12.4365 C             1 RES     \\n     263 C            5.2992    28.8880    11.7722 C             1 RES     \\n     264 C            5.2449    28.9268    10.3750 C             1 RES     \\n     265 C            5.2523    27.7346     9.6401 C             1 RES     \\n     266 S            5.1827    27.7832     7.8523 S             1 RES     \\n     267 C            5.3135    26.5044    10.3065 C             1 RES     \\n     268 C            5.3678    26.4674    11.7039 C             1 RES     \\n     269 H            5.2937    29.8097    12.3396 H             1 RES     \\n     270 H            5.1976    29.8814     9.8664 H             1 RES     \\n     271 H            5.3196    25.5789     9.7448 H             1 RES     \\n     272 H            5.4154    25.5163    12.2183 H             1 RES     \\n     273 C            5.1827    27.8329     6.0930 C             1 RES     \\n     274 C            5.1212    29.0622     5.4287 C             1 RES     \\n     275 C            5.0668    29.1010     4.0314 C             1 RES     \\n     276 C            5.0743    27.9088     3.2965 C             1 RES     \\n     277 S            5.0046    27.9574     1.5087 S             1 RES     \\n     278 C            5.1355    26.6786     3.9630 C             1 RES     \\n     279 C            5.1898    26.6415     5.3603 C             1 RES     \\n     280 H            5.1157    29.9838     5.9961 H             1 RES     \\n     281 H            5.0196    30.0555     3.5228 H             1 RES     \\n     282 H            5.1416    25.7531     3.4012 H             1 RES     \\n     283 H            5.2374    25.6905     5.8748 H             1 RES     \\n     284 H            5.8947    27.1053    32.5608 H             1 RES     \\n     285 H            5.0046    27.9882     0.4151 H             1 RES     \\n     286 C           10.8947    32.1362    31.4672 C             1 RES     \\n     287 C           10.8333    33.3654    30.8029 C             1 RES     \\n     288 C           10.7789    33.4043    29.4057 C             1 RES     \\n     289 C           10.7863    32.2121    28.6708 C             1 RES     \\n     290 S           10.7167    32.2606    26.8829 S             1 RES     \\n     291 C           10.8476    30.9819    29.3372 C             1 RES     \\n     292 C           10.9019    30.9448    30.7345 C             1 RES     \\n     293 H           10.8277    34.2871    31.3703 H             1 RES     \\n     294 H           10.7317    34.3588    28.8970 H             1 RES     \\n     295 H           10.8536    30.0564    28.7755 H             1 RES     \\n     296 H           10.9494    29.9938    31.2490 H             1 RES     \\n     297 C           10.7167    32.3103    25.1236 C             1 RES     \\n     298 C           10.6552    33.5396    24.4594 C             1 RES     \\n     299 C           10.6009    33.5785    23.0621 C             1 RES     \\n     300 C           10.6083    32.3863    22.3272 C             1 RES     \\n     301 S           10.5387    32.4348    20.5394 S             1 RES     \\n     302 C           10.6696    31.1560    22.9937 C             1 RES     \\n     303 C           10.7238    31.1190    24.3910 C             1 RES     \\n     304 H           10.6497    34.4613    25.0267 H             1 RES     \\n     305 H           10.5537    34.5330    22.5535 H             1 RES     \\n     306 H           10.6756    30.2306    22.4319 H             1 RES     \\n     307 H           10.7714    30.1679    24.9054 H             1 RES     \\n     308 C           10.5387    32.4845    18.7801 C             1 RES     \\n     309 C           10.4772    33.7138    18.1158 C             1 RES     \\n     310 C           10.4229    33.7526    16.7185 C             1 RES     \\n     311 C           10.4303    32.5605    15.9837 C             1 RES     \\n     312 S           10.3607    32.6090    14.1958 S             1 RES     \\n     313 C           10.4915    31.3302    16.6501 C             1 RES     \\n     314 C           10.5458    31.2932    18.0474 C             1 RES     \\n     315 H           10.4717    34.6355    18.6832 H             1 RES     \\n     316 H           10.3756    34.7072    16.2099 H             1 RES     \\n     317 H           10.4976    30.4047    16.0884 H             1 RES     \\n     318 H           10.5934    30.3421    18.5619 H             1 RES     \\n     319 C           10.3607    32.6587    12.4365 C             1 RES     \\n     320 C           10.2992    33.8880    11.7722 C             1 RES     \\n     321 C           10.2449    33.9268    10.3750 C             1 RES     \\n     322 C           10.2523    32.7346     9.6401 C             1 RES     \\n     323 S           10.1827    32.7832     7.8523 S             1 RES     \\n     324 C           10.3135    31.5044    10.3065 C             1 RES     \\n     325 C           10.3678    31.4674    11.7039 C             1 RES     \\n     326 H           10.2937    34.8097    12.3396 H             1 RES     \\n     327 H           10.1976    34.8814     9.8664 H             1 RES     \\n     328 H           10.3196    30.5789     9.7448 H             1 RES     \\n     329 H           10.4154    30.5163    12.2183 H             1 RES     \\n     330 C           10.1827    32.8329     6.0930 C             1 RES     \\n     331 C           10.1212    34.0622     5.4287 C             1 RES     \\n     332 C           10.0668    34.1010     4.0314 C             1 RES     \\n     333 C           10.0743    32.9088     3.2965 C             1 RES     \\n     334 S           10.0046    32.9574     1.5087 S             1 RES     \\n     335 C           10.1355    31.6786     3.9630 C             1 RES     \\n     336 C           10.1898    31.6415     5.3603 C             1 RES     \\n     337 H           10.1157    34.9838     5.9961 H             1 RES     \\n     338 H           10.0196    35.0555     3.5228 H             1 RES     \\n     339 H           10.1416    30.7531     3.4012 H             1 RES     \\n     340 H           10.2374    30.6905     5.8748 H             1 RES     \\n     341 H           10.8947    32.1053    32.5608 H             1 RES     \\n     342 H           10.0046    32.9882     0.4151 H             1 RES     \\n     343 C            5.8947    37.1362    31.4672 C             1 RES     \\n     344 C            5.8333    38.3654    30.8029 C             1 RES     \\n     345 C            5.7789    38.4043    29.4057 C             1 RES     \\n     346 C            5.7863    37.2121    28.6708 C             1 RES     \\n     347 S            5.7167    37.2606    26.8829 S             1 RES     \\n     348 C            5.8476    35.9819    29.3372 C             1 RES     \\n     349 C            5.9019    35.9448    30.7345 C             1 RES     \\n     350 H            5.8277    39.2871    31.3703 H             1 RES     \\n     351 H            5.7317    39.3588    28.8970 H             1 RES     \\n     352 H            5.8536    35.0564    28.7755 H             1 RES     \\n     353 H            5.9494    34.9938    31.2490 H             1 RES     \\n     354 C            5.7167    37.3103    25.1236 C             1 RES     \\n     355 C            5.6552    38.5396    24.4594 C             1 RES     \\n     356 C            5.6009    38.5785    23.0621 C             1 RES     \\n     357 C            5.6083    37.3863    22.3272 C             1 RES     \\n     358 S            5.5387    37.4348    20.5394 S             1 RES     \\n     359 C            5.6696    36.1560    22.9937 C             1 RES     \\n     360 C            5.7238    36.1190    24.3910 C             1 RES     \\n     361 H            5.6497    39.4613    25.0267 H             1 RES     \\n     362 H            5.5537    39.5330    22.5535 H             1 RES     \\n     363 H            5.6756    35.2306    22.4319 H             1 RES     \\n     364 H            5.7714    35.1679    24.9054 H             1 RES     \\n     365 C            5.5387    37.4845    18.7801 C             1 RES     \\n     366 C            5.4772    38.7138    18.1158 C             1 RES     \\n     367 C            5.4229    38.7526    16.7185 C             1 RES     \\n     368 C            5.4303    37.5605    15.9837 C             1 RES     \\n     369 S            5.3607    37.6090    14.1958 S             1 RES     \\n     370 C            5.4915    36.3302    16.6501 C             1 RES     \\n     371 C            5.5458    36.2932    18.0474 C             1 RES     \\n     372 H            5.4717    39.6355    18.6832 H             1 RES     \\n     373 H            5.3756    39.7072    16.2099 H             1 RES     \\n     374 H            5.4976    35.4047    16.0884 H             1 RES     \\n     375 H            5.5934    35.3421    18.5619 H             1 RES     \\n     376 C            5.3607    37.6587    12.4365 C             1 RES     \\n     377 C            5.2992    38.8880    11.7722 C             1 RES     \\n     378 C            5.2449    38.9268    10.3750 C             1 RES     \\n     379 C            5.2523    37.7346     9.6401 C             1 RES     \\n     380 S            5.1827    37.7832     7.8523 S             1 RES     \\n     381 C            5.3135    36.5044    10.3065 C             1 RES     \\n     382 C            5.3678    36.4674    11.7039 C             1 RES     \\n     383 H            5.2937    39.8097    12.3396 H             1 RES     \\n     384 H            5.1976    39.8814     9.8664 H             1 RES     \\n     385 H            5.3196    35.5789     9.7448 H             1 RES     \\n     386 H            5.4154    35.5163    12.2183 H             1 RES     \\n     387 C            5.1827    37.8329     6.0930 C             1 RES     \\n     388 C            5.1212    39.0622     5.4287 C             1 RES     \\n     389 C            5.0668    39.1010     4.0314 C             1 RES     \\n     390 C            5.0743    37.9088     3.2965 C             1 RES     \\n     391 S            5.0046    37.9574     1.5087 S             1 RES     \\n     392 C            5.1355    36.6786     3.9630 C             1 RES     \\n     393 C            5.1898    36.6415     5.3603 C             1 RES     \\n     394 H            5.1157    39.9838     5.9961 H             1 RES     \\n     395 H            5.0196    40.0555     3.5228 H             1 RES     \\n     396 H            5.1416    35.7531     3.4012 H             1 RES     \\n     397 H            5.2374    35.6905     5.8748 H             1 RES     \\n     398 H            5.8947    37.1053    32.5608 H             1 RES     \\n     399 H            5.0046    37.9882     0.4151 H             1 RES     \\n     400 C           10.8947    42.1362    31.4672 C             1 RES     \\n     401 C           10.8333    43.3654    30.8029 C             1 RES     \\n     402 C           10.7789    43.4043    29.4057 C             1 RES     \\n     403 C           10.7863    42.2121    28.6708 C             1 RES     \\n     404 S           10.7167    42.2606    26.8829 S             1 RES     \\n     405 C           10.8476    40.9819    29.3372 C             1 RES     \\n     406 C           10.9019    40.9448    30.7345 C             1 RES     \\n     407 H           10.8277    44.2871    31.3703 H             1 RES     \\n     408 H           10.7317    44.3588    28.8970 H             1 RES     \\n     409 H           10.8536    40.0564    28.7755 H             1 RES     \\n     410 H           10.9494    39.9938    31.2490 H             1 RES     \\n     411 C           10.7167    42.3103    25.1236 C             1 RES     \\n     412 C           10.6552    43.5396    24.4594 C             1 RES     \\n     413 C           10.6009    43.5785    23.0621 C             1 RES     \\n     414 C           10.6083    42.3863    22.3272 C             1 RES     \\n     415 S           10.5387    42.4348    20.5394 S             1 RES     \\n     416 C           10.6696    41.1560    22.9937 C             1 RES     \\n     417 C           10.7238    41.1190    24.3910 C             1 RES     \\n     418 H           10.6497    44.4613    25.0267 H             1 RES     \\n     419 H           10.5537    44.5330    22.5535 H             1 RES     \\n     420 H           10.6756    40.2306    22.4319 H             1 RES     \\n     421 H           10.7714    40.1679    24.9054 H             1 RES     \\n     422 C           10.5387    42.4845    18.7801 C             1 RES     \\n     423 C           10.4772    43.7138    18.1158 C             1 RES     \\n     424 C           10.4229    43.7526    16.7185 C             1 RES     \\n     425 C           10.4303    42.5605    15.9837 C             1 RES     \\n     426 S           10.3607    42.6090    14.1958 S             1 RES     \\n     427 C           10.4915    41.3302    16.6501 C             1 RES     \\n     428 C           10.5458    41.2932    18.0474 C             1 RES     \\n     429 H           10.4717    44.6355    18.6832 H             1 RES     \\n     430 H           10.3756    44.7072    16.2099 H             1 RES     \\n     431 H           10.4976    40.4047    16.0884 H             1 RES     \\n     432 H           10.5934    40.3421    18.5619 H             1 RES     \\n     433 C           10.3607    42.6587    12.4365 C             1 RES     \\n     434 C           10.2992    43.8880    11.7722 C             1 RES     \\n     435 C           10.2449    43.9268    10.3750 C             1 RES     \\n     436 C           10.2523    42.7346     9.6401 C             1 RES     \\n     437 S           10.1827    42.7832     7.8523 S             1 RES     \\n     438 C           10.3135    41.5044    10.3065 C             1 RES     \\n     439 C           10.3678    41.4674    11.7039 C             1 RES     \\n     440 H           10.2937    44.8097    12.3396 H             1 RES     \\n     441 H           10.1976    44.8814     9.8664 H             1 RES     \\n     442 H           10.3196    40.5789     9.7448 H             1 RES     \\n     443 H           10.4154    40.5163    12.2183 H             1 RES     \\n     444 C           10.1827    42.8329     6.0930 C             1 RES     \\n     445 C           10.1212    44.0622     5.4287 C             1 RES     \\n     446 C           10.0668    44.1010     4.0314 C             1 RES     \\n     447 C           10.0743    42.9088     3.2965 C             1 RES     \\n     448 S           10.0046    42.9574     1.5087 S             1 RES     \\n     449 C           10.1355    41.6786     3.9630 C             1 RES     \\n     450 C           10.1898    41.6415     5.3603 C             1 RES     \\n     451 H           10.1157    44.9838     5.9961 H             1 RES     \\n     452 H           10.0196    45.0555     3.5228 H             1 RES     \\n     453 H           10.1416    40.7531     3.4012 H             1 RES     \\n     454 H           10.2374    40.6905     5.8748 H             1 RES     \\n     455 H           10.8947    42.1053    32.5608 H             1 RES     \\n     456 H           10.0046    42.9882     0.4151 H             1 RES     \\n     457 C           15.8947     7.1362    31.4672 C             1 RES     \\n     458 C           15.8333     8.3654    30.8029 C             1 RES     \\n     459 C           15.7789     8.4043    29.4057 C             1 RES     \\n     460 C           15.7863     7.2121    28.6708 C             1 RES     \\n     461 S           15.7167     7.2606    26.8829 S             1 RES     \\n     462 C           15.8476     5.9819    29.3372 C             1 RES     \\n     463 C           15.9019     5.9448    30.7345 C             1 RES     \\n     464 H           15.8277     9.2871    31.3703 H             1 RES     \\n     465 H           15.7317     9.3588    28.8970 H             1 RES     \\n     466 H           15.8536     5.0564    28.7755 H             1 RES     \\n     467 H           15.9494     4.9938    31.2490 H             1 RES     \\n     468 C           15.7167     7.3103    25.1236 C             1 RES     \\n     469 C           15.6552     8.5396    24.4594 C             1 RES     \\n     470 C           15.6009     8.5785    23.0621 C             1 RES     \\n     471 C           15.6083     7.3863    22.3272 C             1 RES     \\n     472 S           15.5387     7.4348    20.5394 S             1 RES     \\n     473 C           15.6696     6.1560    22.9937 C             1 RES     \\n     474 C           15.7238     6.1190    24.3910 C             1 RES     \\n     475 H           15.6497     9.4613    25.0267 H             1 RES     \\n     476 H           15.5537     9.5330    22.5535 H             1 RES     \\n     477 H           15.6756     5.2306    22.4319 H             1 RES     \\n     478 H           15.7714     5.1679    24.9054 H             1 RES     \\n     479 C           15.5387     7.4845    18.7801 C             1 RES     \\n     480 C           15.4772     8.7138    18.1158 C             1 RES     \\n     481 C           15.4229     8.7526    16.7185 C             1 RES     \\n     482 C           15.4303     7.5605    15.9837 C             1 RES     \\n     483 S           15.3607     7.6090    14.1958 S             1 RES     \\n     484 C           15.4915     6.3302    16.6501 C             1 RES     \\n     485 C           15.5458     6.2932    18.0474 C             1 RES     \\n     486 H           15.4717     9.6355    18.6832 H             1 RES     \\n     487 H           15.3756     9.7072    16.2099 H             1 RES     \\n     488 H           15.4976     5.4047    16.0884 H             1 RES     \\n     489 H           15.5934     5.3421    18.5619 H             1 RES     \\n     490 C           15.3607     7.6587    12.4365 C             1 RES     \\n     491 C           15.2992     8.8880    11.7722 C             1 RES     \\n     492 C           15.2449     8.9268    10.3750 C             1 RES     \\n     493 C           15.2523     7.7346     9.6401 C             1 RES     \\n     494 S           15.1827     7.7832     7.8523 S             1 RES     \\n     495 C           15.3135     6.5044    10.3065 C             1 RES     \\n     496 C           15.3678     6.4674    11.7039 C             1 RES     \\n     497 H           15.2937     9.8097    12.3396 H             1 RES     \\n     498 H           15.1976     9.8814     9.8664 H             1 RES     \\n     499 H           15.3196     5.5789     9.7448 H             1 RES     \\n     500 H           15.4154     5.5163    12.2183 H             1 RES     \\n     501 C           15.1827     7.8329     6.0930 C             1 RES     \\n     502 C           15.1212     9.0622     5.4287 C             1 RES     \\n     503 C           15.0668     9.1010     4.0314 C             1 RES     \\n     504 C           15.0743     7.9088     3.2965 C             1 RES     \\n     505 S           15.0046     7.9574     1.5087 S             1 RES     \\n     506 C           15.1355     6.6786     3.9630 C             1 RES     \\n     507 C           15.1898     6.6415     5.3603 C             1 RES     \\n     508 H           15.1157     9.9838     5.9961 H             1 RES     \\n     509 H           15.0196    10.0555     3.5228 H             1 RES     \\n     510 H           15.1416     5.7531     3.4012 H             1 RES     \\n     511 H           15.2374     5.6905     5.8748 H             1 RES     \\n     512 H           15.8947     7.1053    32.5608 H             1 RES     \\n     513 H           15.0046     7.9882     0.4151 H             1 RES     \\n     514 C           20.8947    12.1362    31.4672 C             1 RES     \\n     515 C           20.8333    13.3654    30.8029 C             1 RES     \\n     516 C           20.7789    13.4043    29.4057 C             1 RES     \\n     517 C           20.7863    12.2121    28.6708 C             1 RES     \\n     518 S           20.7167    12.2606    26.8829 S             1 RES     \\n     519 C           20.8476    10.9819    29.3372 C             1 RES     \\n     520 C           20.9019    10.9448    30.7345 C             1 RES     \\n     521 H           20.8277    14.2871    31.3703 H             1 RES     \\n     522 H           20.7317    14.3588    28.8970 H             1 RES     \\n     523 H           20.8536    10.0564    28.7755 H             1 RES     \\n     524 H           20.9494     9.9938    31.2490 H             1 RES     \\n     525 C           20.7167    12.3103    25.1236 C             1 RES     \\n     526 C           20.6552    13.5396    24.4594 C             1 RES     \\n     527 C           20.6009    13.5785    23.0621 C             1 RES     \\n     528 C           20.6083    12.3863    22.3272 C             1 RES     \\n     529 S           20.5387    12.4348    20.5394 S             1 RES     \\n     530 C           20.6696    11.1560    22.9937 C             1 RES     \\n     531 C           20.7238    11.1190    24.3910 C             1 RES     \\n     532 H           20.6497    14.4613    25.0267 H             1 RES     \\n     533 H           20.5537    14.5330    22.5535 H             1 RES     \\n     534 H           20.6756    10.2306    22.4319 H             1 RES     \\n     535 H           20.7714    10.1679    24.9054 H             1 RES     \\n     536 C           20.5387    12.4845    18.7801 C             1 RES     \\n     537 C           20.4772    13.7138    18.1158 C             1 RES     \\n     538 C           20.4229    13.7526    16.7185 C             1 RES     \\n     539 C           20.4303    12.5605    15.9837 C             1 RES     \\n     540 S           20.3607    12.6090    14.1958 S             1 RES     \\n     541 C           20.4915    11.3302    16.6501 C             1 RES     \\n     542 C           20.5458    11.2932    18.0474 C             1 RES     \\n     543 H           20.4717    14.6355    18.6832 H             1 RES     \\n     544 H           20.3756    14.7072    16.2099 H             1 RES     \\n     545 H           20.4976    10.4047    16.0884 H             1 RES     \\n     546 H           20.5934    10.3421    18.5619 H             1 RES     \\n     547 C           20.3607    12.6587    12.4365 C             1 RES     \\n     548 C           20.2992    13.8880    11.7722 C             1 RES     \\n     549 C           20.2449    13.9268    10.3750 C             1 RES     \\n     550 C           20.2523    12.7346     9.6401 C             1 RES     \\n     551 S           20.1827    12.7832     7.8523 S             1 RES     \\n     552 C           20.3135    11.5044    10.3065 C             1 RES     \\n     553 C           20.3678    11.4674    11.7039 C             1 RES     \\n     554 H           20.2937    14.8097    12.3396 H             1 RES     \\n     555 H           20.1976    14.8814     9.8664 H             1 RES     \\n     556 H           20.3196    10.5789     9.7448 H             1 RES     \\n     557 H           20.4154    10.5163    12.2183 H             1 RES     \\n     558 C           20.1827    12.8329     6.0930 C             1 RES     \\n     559 C           20.1212    14.0622     5.4287 C             1 RES     \\n     560 C           20.0668    14.1010     4.0314 C             1 RES     \\n     561 C           20.0743    12.9088     3.2965 C             1 RES     \\n     562 S           20.0046    12.9574     1.5087 S             1 RES     \\n     563 C           20.1355    11.6786     3.9630 C             1 RES     \\n     564 C           20.1898    11.6415     5.3603 C             1 RES     \\n     565 H           20.1157    14.9838     5.9961 H             1 RES     \\n     566 H           20.0196    15.0555     3.5228 H             1 RES     \\n     567 H           20.1416    10.7531     3.4012 H             1 RES     \\n     568 H           20.2374    10.6905     5.8748 H             1 RES     \\n     569 H           20.8947    12.1053    32.5608 H             1 RES     \\n     570 H           20.0046    12.9882     0.4151 H             1 RES     \\n     571 C           15.8947    17.1362    31.4672 C             1 RES     \\n     572 C           15.8333    18.3654    30.8029 C             1 RES     \\n     573 C           15.7789    18.4043    29.4057 C             1 RES     \\n     574 C           15.7863    17.2121    28.6708 C             1 RES     \\n     575 S           15.7167    17.2606    26.8829 S             1 RES     \\n     576 C           15.8476    15.9819    29.3372 C             1 RES     \\n     577 C           15.9019    15.9448    30.7345 C             1 RES     \\n     578 H           15.8277    19.2871    31.3703 H             1 RES     \\n     579 H           15.7317    19.3588    28.8970 H             1 RES     \\n     580 H           15.8536    15.0564    28.7755 H             1 RES     \\n     581 H           15.9494    14.9938    31.2490 H             1 RES     \\n     582 C           15.7167    17.3103    25.1236 C             1 RES     \\n     583 C           15.6552    18.5396    24.4594 C             1 RES     \\n     584 C           15.6009    18.5785    23.0621 C             1 RES     \\n     585 C           15.6083    17.3863    22.3272 C             1 RES     \\n     586 S           15.5387    17.4348    20.5394 S             1 RES     \\n     587 C           15.6696    16.1560    22.9937 C             1 RES     \\n     588 C           15.7238    16.1190    24.3910 C             1 RES     \\n     589 H           15.6497    19.4613    25.0267 H             1 RES     \\n     590 H           15.5537    19.5330    22.5535 H             1 RES     \\n     591 H           15.6756    15.2306    22.4319 H             1 RES     \\n     592 H           15.7714    15.1679    24.9054 H             1 RES     \\n     593 C           15.5387    17.4845    18.7801 C             1 RES     \\n     594 C           15.4772    18.7138    18.1158 C             1 RES     \\n     595 C           15.4229    18.7526    16.7185 C             1 RES     \\n     596 C           15.4303    17.5605    15.9837 C             1 RES     \\n     597 S           15.3607    17.6090    14.1958 S             1 RES     \\n     598 C           15.4915    16.3302    16.6501 C             1 RES     \\n     599 C           15.5458    16.2932    18.0474 C             1 RES     \\n     600 H           15.4717    19.6355    18.6832 H             1 RES     \\n     601 H           15.3756    19.7072    16.2099 H             1 RES     \\n     602 H           15.4976    15.4047    16.0884 H             1 RES     \\n     603 H           15.5934    15.3421    18.5619 H             1 RES     \\n     604 C           15.3607    17.6587    12.4365 C             1 RES     \\n     605 C           15.2992    18.8880    11.7722 C             1 RES     \\n     606 C           15.2449    18.9268    10.3750 C             1 RES     \\n     607 C           15.2523    17.7346     9.6401 C             1 RES     \\n     608 S           15.1827    17.7832     7.8523 S             1 RES     \\n     609 C           15.3135    16.5044    10.3065 C             1 RES     \\n     610 C           15.3678    16.4674    11.7039 C             1 RES     \\n     611 H           15.2937    19.8097    12.3396 H             1 RES     \\n     612 H           15.1976    19.8814     9.8664 H             1 RES     \\n     613 H           15.3196    15.5789     9.7448 H             1 RES     \\n     614 H           15.4154    15.5163    12.2183 H             1 RES     \\n     615 C           15.1827    17.8329     6.0930 C             1 RES     \\n     616 C           15.1212    19.0622     5.4287 C             1 RES     \\n     617 C           15.0668    19.1010     4.0314 C             1 RES     \\n     618 C           15.0743    17.9088     3.2965 C             1 RES     \\n     619 S           15.0046    17.9574     1.5087 S             1 RES     \\n     620 C           15.1355    16.6786     3.9630 C             1 RES     \\n     621 C           15.1898    16.6415     5.3603 C             1 RES     \\n     622 H           15.1157    19.9838     5.9961 H             1 RES     \\n     623 H           15.0196    20.0555     3.5228 H             1 RES     \\n     624 H           15.1416    15.7531     3.4012 H             1 RES     \\n     625 H           15.2374    15.6905     5.8748 H             1 RES     \\n     626 H           15.8947    17.1053    32.5608 H             1 RES     \\n     627 H           15.0046    17.9882     0.4151 H             1 RES     \\n     628 C           20.8947    22.1362    31.4672 C             1 RES     \\n     629 C           20.8333    23.3654    30.8029 C             1 RES     \\n     630 C           20.7789    23.4043    29.4057 C             1 RES     \\n     631 C           20.7863    22.2121    28.6708 C             1 RES     \\n     632 S           20.7167    22.2606    26.8829 S             1 RES     \\n     633 C           20.8476    20.9819    29.3372 C             1 RES     \\n     634 C           20.9019    20.9448    30.7345 C             1 RES     \\n     635 H           20.8277    24.2871    31.3703 H             1 RES     \\n     636 H           20.7317    24.3588    28.8970 H             1 RES     \\n     637 H           20.8536    20.0564    28.7755 H             1 RES     \\n     638 H           20.9494    19.9938    31.2490 H             1 RES     \\n     639 C           20.7167    22.3103    25.1236 C             1 RES     \\n     640 C           20.6552    23.5396    24.4594 C             1 RES     \\n     641 C           20.6009    23.5785    23.0621 C             1 RES     \\n     642 C           20.6083    22.3863    22.3272 C             1 RES     \\n     643 S           20.5387    22.4348    20.5394 S             1 RES     \\n     644 C           20.6696    21.1560    22.9937 C             1 RES     \\n     645 C           20.7238    21.1190    24.3910 C             1 RES     \\n     646 H           20.6497    24.4613    25.0267 H             1 RES     \\n     647 H           20.5537    24.5330    22.5535 H             1 RES     \\n     648 H           20.6756    20.2306    22.4319 H             1 RES     \\n     649 H           20.7714    20.1679    24.9054 H             1 RES     \\n     650 C           20.5387    22.4845    18.7801 C             1 RES     \\n     651 C           20.4772    23.7138    18.1158 C             1 RES     \\n     652 C           20.4229    23.7526    16.7185 C             1 RES     \\n     653 C           20.4303    22.5605    15.9837 C             1 RES     \\n     654 S           20.3607    22.6090    14.1958 S             1 RES     \\n     655 C           20.4915    21.3302    16.6501 C             1 RES     \\n     656 C           20.5458    21.2932    18.0474 C             1 RES     \\n     657 H           20.4717    24.6355    18.6832 H             1 RES     \\n     658 H           20.3756    24.7072    16.2099 H             1 RES     \\n     659 H           20.4976    20.4047    16.0884 H             1 RES     \\n     660 H           20.5934    20.3421    18.5619 H             1 RES     \\n     661 C           20.3607    22.6587    12.4365 C             1 RES     \\n     662 C           20.2992    23.8880    11.7722 C             1 RES     \\n     663 C           20.2449    23.9268    10.3750 C             1 RES     \\n     664 C           20.2523    22.7346     9.6401 C             1 RES     \\n     665 S           20.1827    22.7832     7.8523 S             1 RES     \\n     666 C           20.3135    21.5044    10.3065 C             1 RES     \\n     667 C           20.3678    21.4674    11.7039 C             1 RES     \\n     668 H           20.2937    24.8097    12.3396 H             1 RES     \\n     669 H           20.1976    24.8814     9.8664 H             1 RES     \\n     670 H           20.3196    20.5789     9.7448 H             1 RES     \\n     671 H           20.4154    20.5163    12.2183 H             1 RES     \\n     672 C           20.1827    22.8329     6.0930 C             1 RES     \\n     673 C           20.1212    24.0622     5.4287 C             1 RES     \\n     674 C           20.0668    24.1010     4.0314 C             1 RES     \\n     675 C           20.0743    22.9088     3.2965 C             1 RES     \\n     676 S           20.0046    22.9574     1.5087 S             1 RES     \\n     677 C           20.1355    21.6786     3.9630 C             1 RES     \\n     678 C           20.1898    21.6415     5.3603 C             1 RES     \\n     679 H           20.1157    24.9838     5.9961 H             1 RES     \\n     680 H           20.0196    25.0555     3.5228 H             1 RES     \\n     681 H           20.1416    20.7531     3.4012 H             1 RES     \\n     682 H           20.2374    20.6905     5.8748 H             1 RES     \\n     683 H           20.8947    22.1053    32.5608 H             1 RES     \\n     684 H           20.0046    22.9882     0.4151 H             1 RES     \\n     685 C           15.8947    27.1362    31.4672 C             1 RES     \\n     686 C           15.8333    28.3654    30.8029 C             1 RES     \\n     687 C           15.7789    28.4043    29.4057 C             1 RES     \\n     688 C           15.7863    27.2121    28.6708 C             1 RES     \\n     689 S           15.7167    27.2606    26.8829 S             1 RES     \\n     690 C           15.8476    25.9819    29.3372 C             1 RES     \\n     691 C           15.9019    25.9448    30.7345 C             1 RES     \\n     692 H           15.8277    29.2871    31.3703 H             1 RES     \\n     693 H           15.7317    29.3588    28.8970 H             1 RES     \\n     694 H           15.8536    25.0564    28.7755 H             1 RES     \\n     695 H           15.9494    24.9938    31.2490 H             1 RES     \\n     696 C           15.7167    27.3103    25.1236 C             1 RES     \\n     697 C           15.6552    28.5396    24.4594 C             1 RES     \\n     698 C           15.6009    28.5785    23.0621 C             1 RES     \\n     699 C           15.6083    27.3863    22.3272 C             1 RES     \\n     700 S           15.5387    27.4348    20.5394 S             1 RES     \\n     701 C           15.6696    26.1560    22.9937 C             1 RES     \\n     702 C           15.7238    26.1190    24.3910 C             1 RES     \\n     703 H           15.6497    29.4613    25.0267 H             1 RES     \\n     704 H           15.5537    29.5330    22.5535 H             1 RES     \\n     705 H           15.6756    25.2306    22.4319 H             1 RES     \\n     706 H           15.7714    25.1679    24.9054 H             1 RES     \\n     707 C           15.5387    27.4845    18.7801 C             1 RES     \\n     708 C           15.4772    28.7138    18.1158 C             1 RES     \\n     709 C           15.4229    28.7526    16.7185 C             1 RES     \\n     710 C           15.4303    27.5605    15.9837 C             1 RES     \\n     711 S           15.3607    27.6090    14.1958 S             1 RES     \\n     712 C           15.4915    26.3302    16.6501 C             1 RES     \\n     713 C           15.5458    26.2932    18.0474 C             1 RES     \\n     714 H           15.4717    29.6355    18.6832 H             1 RES     \\n     715 H           15.3756    29.7072    16.2099 H             1 RES     \\n     716 H           15.4976    25.4047    16.0884 H             1 RES     \\n     717 H           15.5934    25.3421    18.5619 H             1 RES     \\n     718 C           15.3607    27.6587    12.4365 C             1 RES     \\n     719 C           15.2992    28.8880    11.7722 C             1 RES     \\n     720 C           15.2449    28.9268    10.3750 C             1 RES     \\n     721 C           15.2523    27.7346     9.6401 C             1 RES     \\n     722 S           15.1827    27.7832     7.8523 S             1 RES     \\n     723 C           15.3135    26.5044    10.3065 C             1 RES     \\n     724 C           15.3678    26.4674    11.7039 C             1 RES     \\n     725 H           15.2937    29.8097    12.3396 H             1 RES     \\n     726 H           15.1976    29.8814     9.8664 H             1 RES     \\n     727 H           15.3196    25.5789     9.7448 H             1 RES     \\n     728 H           15.4154    25.5163    12.2183 H             1 RES     \\n     729 C           15.1827    27.8329     6.0930 C             1 RES     \\n     730 C           15.1212    29.0622     5.4287 C             1 RES     \\n     731 C           15.0668    29.1010     4.0314 C             1 RES     \\n     732 C           15.0743    27.9088     3.2965 C             1 RES     \\n     733 S           15.0046    27.9574     1.5087 S             1 RES     \\n     734 C           15.1355    26.6786     3.9630 C             1 RES     \\n     735 C           15.1898    26.6415     5.3603 C             1 RES     \\n     736 H           15.1157    29.9838     5.9961 H             1 RES     \\n     737 H           15.0196    30.0555     3.5228 H             1 RES     \\n     738 H           15.1416    25.7531     3.4012 H             1 RES     \\n     739 H           15.2374    25.6905     5.8748 H             1 RES     \\n     740 H           15.8947    27.1053    32.5608 H             1 RES     \\n     741 H           15.0046    27.9882     0.4151 H             1 RES     \\n     742 C           20.8947    32.1362    31.4672 C             1 RES     \\n     743 C           20.8333    33.3654    30.8029 C             1 RES     \\n     744 C           20.7789    33.4043    29.4057 C             1 RES     \\n     745 C           20.7863    32.2121    28.6708 C             1 RES     \\n     746 S           20.7167    32.2606    26.8829 S             1 RES     \\n     747 C           20.8476    30.9819    29.3372 C             1 RES     \\n     748 C           20.9019    30.9448    30.7345 C             1 RES     \\n     749 H           20.8277    34.2871    31.3703 H             1 RES     \\n     750 H           20.7317    34.3588    28.8970 H             1 RES     \\n     751 H           20.8536    30.0564    28.7755 H             1 RES     \\n     752 H           20.9494    29.9938    31.2490 H             1 RES     \\n     753 C           20.7167    32.3103    25.1236 C             1 RES     \\n     754 C           20.6552    33.5396    24.4594 C             1 RES     \\n     755 C           20.6009    33.5785    23.0621 C             1 RES     \\n     756 C           20.6083    32.3863    22.3272 C             1 RES     \\n     757 S           20.5387    32.4348    20.5394 S             1 RES     \\n     758 C           20.6696    31.1560    22.9937 C             1 RES     \\n     759 C           20.7238    31.1190    24.3910 C             1 RES     \\n     760 H           20.6497    34.4613    25.0267 H             1 RES     \\n     761 H           20.5537    34.5330    22.5535 H             1 RES     \\n     762 H           20.6756    30.2306    22.4319 H             1 RES     \\n     763 H           20.7714    30.1679    24.9054 H             1 RES     \\n     764 C           20.5387    32.4845    18.7801 C             1 RES     \\n     765 C           20.4772    33.7138    18.1158 C             1 RES     \\n     766 C           20.4229    33.7526    16.7185 C             1 RES     \\n     767 C           20.4303    32.5605    15.9837 C             1 RES     \\n     768 S           20.3607    32.6090    14.1958 S             1 RES     \\n     769 C           20.4915    31.3302    16.6501 C             1 RES     \\n     770 C           20.5458    31.2932    18.0474 C             1 RES     \\n     771 H           20.4717    34.6355    18.6832 H             1 RES     \\n     772 H           20.3756    34.7072    16.2099 H             1 RES     \\n     773 H           20.4976    30.4047    16.0884 H             1 RES     \\n     774 H           20.5934    30.3421    18.5619 H             1 RES     \\n     775 C           20.3607    32.6587    12.4365 C             1 RES     \\n     776 C           20.2992    33.8880    11.7722 C             1 RES     \\n     777 C           20.2449    33.9268    10.3750 C             1 RES     \\n     778 C           20.2523    32.7346     9.6401 C             1 RES     \\n     779 S           20.1827    32.7832     7.8523 S             1 RES     \\n     780 C           20.3135    31.5044    10.3065 C             1 RES     \\n     781 C           20.3678    31.4674    11.7039 C             1 RES     \\n     782 H           20.2937    34.8097    12.3396 H             1 RES     \\n     783 H           20.1976    34.8814     9.8664 H             1 RES     \\n     784 H           20.3196    30.5789     9.7448 H             1 RES     \\n     785 H           20.4154    30.5163    12.2183 H             1 RES     \\n     786 C           20.1827    32.8329     6.0930 C             1 RES     \\n     787 C           20.1212    34.0622     5.4287 C             1 RES     \\n     788 C           20.0668    34.1010     4.0314 C             1 RES     \\n     789 C           20.0743    32.9088     3.2965 C             1 RES     \\n     790 S           20.0046    32.9574     1.5087 S             1 RES     \\n     791 C           20.1355    31.6786     3.9630 C             1 RES     \\n     792 C           20.1898    31.6415     5.3603 C             1 RES     \\n     793 H           20.1157    34.9838     5.9961 H             1 RES     \\n     794 H           20.0196    35.0555     3.5228 H             1 RES     \\n     795 H           20.1416    30.7531     3.4012 H             1 RES     \\n     796 H           20.2374    30.6905     5.8748 H             1 RES     \\n     797 H           20.8947    32.1053    32.5608 H             1 RES     \\n     798 H           20.0046    32.9882     0.4151 H             1 RES     \\n     799 C           15.8947    37.1362    31.4672 C             1 RES     \\n     800 C           15.8333    38.3654    30.8029 C             1 RES     \\n     801 C           15.7789    38.4043    29.4057 C             1 RES     \\n     802 C           15.7863    37.2121    28.6708 C             1 RES     \\n     803 S           15.7167    37.2606    26.8829 S             1 RES     \\n     804 C           15.8476    35.9819    29.3372 C             1 RES     \\n     805 C           15.9019    35.9448    30.7345 C             1 RES     \\n     806 H           15.8277    39.2871    31.3703 H             1 RES     \\n     807 H           15.7317    39.3588    28.8970 H             1 RES     \\n     808 H           15.8536    35.0564    28.7755 H             1 RES     \\n     809 H           15.9494    34.9938    31.2490 H             1 RES     \\n     810 C           15.7167    37.3103    25.1236 C             1 RES     \\n     811 C           15.6552    38.5396    24.4594 C             1 RES     \\n     812 C           15.6009    38.5785    23.0621 C             1 RES     \\n     813 C           15.6083    37.3863    22.3272 C             1 RES     \\n     814 S           15.5387    37.4348    20.5394 S             1 RES     \\n     815 C           15.6696    36.1560    22.9937 C             1 RES     \\n     816 C           15.7238    36.1190    24.3910 C             1 RES     \\n     817 H           15.6497    39.4613    25.0267 H             1 RES     \\n     818 H           15.5537    39.5330    22.5535 H             1 RES     \\n     819 H           15.6756    35.2306    22.4319 H             1 RES     \\n     820 H           15.7714    35.1679    24.9054 H             1 RES     \\n     821 C           15.5387    37.4845    18.7801 C             1 RES     \\n     822 C           15.4772    38.7138    18.1158 C             1 RES     \\n     823 C           15.4229    38.7526    16.7185 C             1 RES     \\n     824 C           15.4303    37.5605    15.9837 C             1 RES     \\n     825 S           15.3607    37.6090    14.1958 S             1 RES     \\n     826 C           15.4915    36.3302    16.6501 C             1 RES     \\n     827 C           15.5458    36.2932    18.0474 C             1 RES     \\n     828 H           15.4717    39.6355    18.6832 H             1 RES     \\n     829 H           15.3756    39.7072    16.2099 H             1 RES     \\n     830 H           15.4976    35.4047    16.0884 H             1 RES     \\n     831 H           15.5934    35.3421    18.5619 H             1 RES     \\n     832 C           15.3607    37.6587    12.4365 C             1 RES     \\n     833 C           15.2992    38.8880    11.7722 C             1 RES     \\n     834 C           15.2449    38.9268    10.3750 C             1 RES     \\n     835 C           15.2523    37.7346     9.6401 C             1 RES     \\n     836 S           15.1827    37.7832     7.8523 S             1 RES     \\n     837 C           15.3135    36.5044    10.3065 C             1 RES     \\n     838 C           15.3678    36.4674    11.7039 C             1 RES     \\n     839 H           15.2937    39.8097    12.3396 H             1 RES     \\n     840 H           15.1976    39.8814     9.8664 H             1 RES     \\n     841 H           15.3196    35.5789     9.7448 H             1 RES     \\n     842 H           15.4154    35.5163    12.2183 H             1 RES     \\n     843 C           15.1827    37.8329     6.0930 C             1 RES     \\n     844 C           15.1212    39.0622     5.4287 C             1 RES     \\n     845 C           15.0668    39.1010     4.0314 C             1 RES     \\n     846 C           15.0743    37.9088     3.2965 C             1 RES     \\n     847 S           15.0046    37.9574     1.5087 S             1 RES     \\n     848 C           15.1355    36.6786     3.9630 C             1 RES     \\n     849 C           15.1898    36.6415     5.3603 C             1 RES     \\n     850 H           15.1157    39.9838     5.9961 H             1 RES     \\n     851 H           15.0196    40.0555     3.5228 H             1 RES     \\n     852 H           15.1416    35.7531     3.4012 H             1 RES     \\n     853 H           15.2374    35.6905     5.8748 H             1 RES     \\n     854 H           15.8947    37.1053    32.5608 H             1 RES     \\n     855 H           15.0046    37.9882     0.4151 H             1 RES     \\n     856 C           20.8947    42.1362    31.4672 C             1 RES     \\n     857 C           20.8333    43.3654    30.8029 C             1 RES     \\n     858 C           20.7789    43.4043    29.4057 C             1 RES     \\n     859 C           20.7863    42.2121    28.6708 C             1 RES     \\n     860 S           20.7167    42.2606    26.8829 S             1 RES     \\n     861 C           20.8476    40.9819    29.3372 C             1 RES     \\n     862 C           20.9019    40.9448    30.7345 C             1 RES     \\n     863 H           20.8277    44.2871    31.3703 H             1 RES     \\n     864 H           20.7317    44.3588    28.8970 H             1 RES     \\n     865 H           20.8536    40.0564    28.7755 H             1 RES     \\n     866 H           20.9494    39.9938    31.2490 H             1 RES     \\n     867 C           20.7167    42.3103    25.1236 C             1 RES     \\n     868 C           20.6552    43.5396    24.4594 C             1 RES     \\n     869 C           20.6009    43.5785    23.0621 C             1 RES     \\n     870 C           20.6083    42.3863    22.3272 C             1 RES     \\n     871 S           20.5387    42.4348    20.5394 S             1 RES     \\n     872 C           20.6696    41.1560    22.9937 C             1 RES     \\n     873 C           20.7238    41.1190    24.3910 C             1 RES     \\n     874 H           20.6497    44.4613    25.0267 H             1 RES     \\n     875 H           20.5537    44.5330    22.5535 H             1 RES     \\n     876 H           20.6756    40.2306    22.4319 H             1 RES     \\n     877 H           20.7714    40.1679    24.9054 H             1 RES     \\n     878 C           20.5387    42.4845    18.7801 C             1 RES     \\n     879 C           20.4772    43.7138    18.1158 C             1 RES     \\n     880 C           20.4229    43.7526    16.7185 C             1 RES     \\n     881 C           20.4303    42.5605    15.9837 C             1 RES     \\n     882 S           20.3607    42.6090    14.1958 S             1 RES     \\n     883 C           20.4915    41.3302    16.6501 C             1 RES     \\n     884 C           20.5458    41.2932    18.0474 C             1 RES     \\n     885 H           20.4717    44.6355    18.6832 H             1 RES     \\n     886 H           20.3756    44.7072    16.2099 H             1 RES     \\n     887 H           20.4976    40.4047    16.0884 H             1 RES     \\n     888 H           20.5934    40.3421    18.5619 H             1 RES     \\n     889 C           20.3607    42.6587    12.4365 C             1 RES     \\n     890 C           20.2992    43.8880    11.7722 C             1 RES     \\n     891 C           20.2449    43.9268    10.3750 C             1 RES     \\n     892 C           20.2523    42.7346     9.6401 C             1 RES     \\n     893 S           20.1827    42.7832     7.8523 S             1 RES     \\n     894 C           20.3135    41.5044    10.3065 C             1 RES     \\n     895 C           20.3678    41.4674    11.7039 C             1 RES     \\n     896 H           20.2937    44.8097    12.3396 H             1 RES     \\n     897 H           20.1976    44.8814     9.8664 H             1 RES     \\n     898 H           20.3196    40.5789     9.7448 H             1 RES     \\n     899 H           20.4154    40.5163    12.2183 H             1 RES     \\n     900 C           20.1827    42.8329     6.0930 C             1 RES     \\n     901 C           20.1212    44.0622     5.4287 C             1 RES     \\n     902 C           20.0668    44.1010     4.0314 C             1 RES     \\n     903 C           20.0743    42.9088     3.2965 C             1 RES     \\n     904 S           20.0046    42.9574     1.5087 S             1 RES     \\n     905 C           20.1355    41.6786     3.9630 C             1 RES     \\n     906 C           20.1898    41.6415     5.3603 C             1 RES     \\n     907 H           20.1157    44.9838     5.9961 H             1 RES     \\n     908 H           20.0196    45.0555     3.5228 H             1 RES     \\n     909 H           20.1416    40.7531     3.4012 H             1 RES     \\n     910 H           20.2374    40.6905     5.8748 H             1 RES     \\n     911 H           20.8947    42.1053    32.5608 H             1 RES     \\n     912 H           20.0046    42.9882     0.4151 H             1 RES     \\n     913 C           25.8947     7.1362    31.4672 C             1 RES     \\n     914 C           25.8333     8.3654    30.8029 C             1 RES     \\n     915 C           25.7789     8.4043    29.4057 C             1 RES     \\n     916 C           25.7863     7.2121    28.6708 C             1 RES     \\n     917 S           25.7167     7.2606    26.8829 S             1 RES     \\n     918 C           25.8476     5.9819    29.3372 C             1 RES     \\n     919 C           25.9019     5.9448    30.7345 C             1 RES     \\n     920 H           25.8277     9.2871    31.3703 H             1 RES     \\n     921 H           25.7317     9.3588    28.8970 H             1 RES     \\n     922 H           25.8536     5.0564    28.7755 H             1 RES     \\n     923 H           25.9494     4.9938    31.2490 H             1 RES     \\n     924 C           25.7167     7.3103    25.1236 C             1 RES     \\n     925 C           25.6552     8.5396    24.4594 C             1 RES     \\n     926 C           25.6009     8.5785    23.0621 C             1 RES     \\n     927 C           25.6083     7.3863    22.3272 C             1 RES     \\n     928 S           25.5387     7.4348    20.5394 S             1 RES     \\n     929 C           25.6696     6.1560    22.9937 C             1 RES     \\n     930 C           25.7238     6.1190    24.3910 C             1 RES     \\n     931 H           25.6497     9.4613    25.0267 H             1 RES     \\n     932 H           25.5537     9.5330    22.5535 H             1 RES     \\n     933 H           25.6756     5.2306    22.4319 H             1 RES     \\n     934 H           25.7714     5.1679    24.9054 H             1 RES     \\n     935 C           25.5387     7.4845    18.7801 C             1 RES     \\n     936 C           25.4772     8.7138    18.1158 C             1 RES     \\n     937 C           25.4229     8.7526    16.7185 C             1 RES     \\n     938 C           25.4303     7.5605    15.9837 C             1 RES     \\n     939 S           25.3607     7.6090    14.1958 S             1 RES     \\n     940 C           25.4915     6.3302    16.6501 C             1 RES     \\n     941 C           25.5458     6.2932    18.0474 C             1 RES     \\n     942 H           25.4717     9.6355    18.6832 H             1 RES     \\n     943 H           25.3756     9.7072    16.2099 H             1 RES     \\n     944 H           25.4976     5.4047    16.0884 H             1 RES     \\n     945 H           25.5934     5.3421    18.5619 H             1 RES     \\n     946 C           25.3607     7.6587    12.4365 C             1 RES     \\n     947 C           25.2992     8.8880    11.7722 C             1 RES     \\n     948 C           25.2449     8.9268    10.3750 C             1 RES     \\n     949 C           25.2523     7.7346     9.6401 C             1 RES     \\n     950 S           25.1827     7.7832     7.8523 S             1 RES     \\n     951 C           25.3135     6.5044    10.3065 C             1 RES     \\n     952 C           25.3678     6.4674    11.7039 C             1 RES     \\n     953 H           25.2937     9.8097    12.3396 H             1 RES     \\n     954 H           25.1976     9.8814     9.8664 H             1 RES     \\n     955 H           25.3196     5.5789     9.7448 H             1 RES     \\n     956 H           25.4154     5.5163    12.2183 H             1 RES     \\n     957 C           25.1827     7.8329     6.0930 C             1 RES     \\n     958 C           25.1212     9.0622     5.4287 C             1 RES     \\n     959 C           25.0668     9.1010     4.0314 C             1 RES     \\n     960 C           25.0743     7.9088     3.2965 C             1 RES     \\n     961 S           25.0046     7.9574     1.5087 S             1 RES     \\n     962 C           25.1355     6.6786     3.9630 C             1 RES     \\n     963 C           25.1898     6.6415     5.3603 C             1 RES     \\n     964 H           25.1157     9.9838     5.9961 H             1 RES     \\n     965 H           25.0196    10.0555     3.5228 H             1 RES     \\n     966 H           25.1416     5.7531     3.4012 H             1 RES     \\n     967 H           25.2374     5.6905     5.8748 H             1 RES     \\n     968 H           25.8947     7.1053    32.5608 H             1 RES     \\n     969 H           25.0046     7.9882     0.4151 H             1 RES     \\n     970 C           30.8947    12.1362    31.4672 C             1 RES     \\n     971 C           30.8333    13.3654    30.8029 C             1 RES     \\n     972 C           30.7789    13.4043    29.4057 C             1 RES     \\n     973 C           30.7863    12.2121    28.6708 C             1 RES     \\n     974 S           30.7167    12.2606    26.8829 S             1 RES     \\n     975 C           30.8476    10.9819    29.3372 C             1 RES     \\n     976 C           30.9019    10.9448    30.7345 C             1 RES     \\n     977 H           30.8277    14.2871    31.3703 H             1 RES     \\n     978 H           30.7317    14.3588    28.8970 H             1 RES     \\n     979 H           30.8536    10.0564    28.7755 H             1 RES     \\n     980 H           30.9494     9.9938    31.2490 H             1 RES     \\n     981 C           30.7167    12.3103    25.1236 C             1 RES     \\n     982 C           30.6552    13.5396    24.4594 C             1 RES     \\n     983 C           30.6009    13.5785    23.0621 C             1 RES     \\n     984 C           30.6083    12.3863    22.3272 C             1 RES     \\n     985 S           30.5387    12.4348    20.5394 S             1 RES     \\n     986 C           30.6696    11.1560    22.9937 C             1 RES     \\n     987 C           30.7238    11.1190    24.3910 C             1 RES     \\n     988 H           30.6497    14.4613    25.0267 H             1 RES     \\n     989 H           30.5537    14.5330    22.5535 H             1 RES     \\n     990 H           30.6756    10.2306    22.4319 H             1 RES     \\n     991 H           30.7714    10.1679    24.9054 H             1 RES     \\n     992 C           30.5387    12.4845    18.7801 C             1 RES     \\n     993 C           30.4772    13.7138    18.1158 C             1 RES     \\n     994 C           30.4229    13.7526    16.7185 C             1 RES     \\n     995 C           30.4303    12.5605    15.9837 C             1 RES     \\n     996 S           30.3607    12.6090    14.1958 S             1 RES     \\n     997 C           30.4915    11.3302    16.6501 C             1 RES     \\n     998 C           30.5458    11.2932    18.0474 C             1 RES     \\n     999 H           30.4717    14.6355    18.6832 H             1 RES     \\n    1000 H           30.3756    14.7072    16.2099 H             1 RES     \\n    1001 H           30.4976    10.4047    16.0884 H             1 RES     \\n    1002 H           30.5934    10.3421    18.5619 H             1 RES     \\n    1003 C           30.3607    12.6587    12.4365 C             1 RES     \\n    1004 C           30.2992    13.8880    11.7722 C             1 RES     \\n    1005 C           30.2449    13.9268    10.3750 C             1 RES     \\n    1006 C           30.2523    12.7346     9.6401 C             1 RES     \\n    1007 S           30.1827    12.7832     7.8523 S             1 RES     \\n    1008 C           30.3135    11.5044    10.3065 C             1 RES     \\n    1009 C           30.3678    11.4674    11.7039 C             1 RES     \\n    1010 H           30.2937    14.8097    12.3396 H             1 RES     \\n    1011 H           30.1976    14.8814     9.8664 H             1 RES     \\n    1012 H           30.3196    10.5789     9.7448 H             1 RES     \\n    1013 H           30.4154    10.5163    12.2183 H             1 RES     \\n    1014 C           30.1827    12.8329     6.0930 C             1 RES     \\n    1015 C           30.1212    14.0622     5.4287 C             1 RES     \\n    1016 C           30.0668    14.1010     4.0314 C             1 RES     \\n    1017 C           30.0743    12.9088     3.2965 C             1 RES     \\n    1018 S           30.0046    12.9574     1.5087 S             1 RES     \\n    1019 C           30.1355    11.6786     3.9630 C             1 RES     \\n    1020 C           30.1898    11.6415     5.3603 C             1 RES     \\n    1021 H           30.1157    14.9838     5.9961 H             1 RES     \\n    1022 H           30.0196    15.0555     3.5228 H             1 RES     \\n    1023 H           30.1416    10.7531     3.4012 H             1 RES     \\n    1024 H           30.2374    10.6905     5.8748 H             1 RES     \\n    1025 H           30.8947    12.1053    32.5608 H             1 RES     \\n    1026 H           30.0046    12.9882     0.4151 H             1 RES     \\n    1027 C           25.8947    17.1362    31.4672 C             1 RES     \\n    1028 C           25.8333    18.3654    30.8029 C             1 RES     \\n    1029 C           25.7789    18.4043    29.4057 C             1 RES     \\n    1030 C           25.7863    17.2121    28.6708 C             1 RES     \\n    1031 S           25.7167    17.2606    26.8829 S             1 RES     \\n    1032 C           25.8476    15.9819    29.3372 C             1 RES     \\n    1033 C           25.9019    15.9448    30.7345 C             1 RES     \\n    1034 H           25.8277    19.2871    31.3703 H             1 RES     \\n    1035 H           25.7317    19.3588    28.8970 H             1 RES     \\n    1036 H           25.8536    15.0564    28.7755 H             1 RES     \\n    1037 H           25.9494    14.9938    31.2490 H             1 RES     \\n    1038 C           25.7167    17.3103    25.1236 C             1 RES     \\n    1039 C           25.6552    18.5396    24.4594 C             1 RES     \\n    1040 C           25.6009    18.5785    23.0621 C             1 RES     \\n    1041 C           25.6083    17.3863    22.3272 C             1 RES     \\n    1042 S           25.5387    17.4348    20.5394 S             1 RES     \\n    1043 C           25.6696    16.1560    22.9937 C             1 RES     \\n    1044 C           25.7238    16.1190    24.3910 C             1 RES     \\n    1045 H           25.6497    19.4613    25.0267 H             1 RES     \\n    1046 H           25.5537    19.5330    22.5535 H             1 RES     \\n    1047 H           25.6756    15.2306    22.4319 H             1 RES     \\n    1048 H           25.7714    15.1679    24.9054 H             1 RES     \\n    1049 C           25.5387    17.4845    18.7801 C             1 RES     \\n    1050 C           25.4772    18.7138    18.1158 C             1 RES     \\n    1051 C           25.4229    18.7526    16.7185 C             1 RES     \\n    1052 C           25.4303    17.5605    15.9837 C             1 RES     \\n    1053 S           25.3607    17.6090    14.1958 S             1 RES     \\n    1054 C           25.4915    16.3302    16.6501 C             1 RES     \\n    1055 C           25.5458    16.2932    18.0474 C             1 RES     \\n    1056 H           25.4717    19.6355    18.6832 H             1 RES     \\n    1057 H           25.3756    19.7072    16.2099 H             1 RES     \\n    1058 H           25.4976    15.4047    16.0884 H             1 RES     \\n    1059 H           25.5934    15.3421    18.5619 H             1 RES     \\n    1060 C           25.3607    17.6587    12.4365 C             1 RES     \\n    1061 C           25.2992    18.8880    11.7722 C             1 RES     \\n    1062 C           25.2449    18.9268    10.3750 C             1 RES     \\n    1063 C           25.2523    17.7346     9.6401 C             1 RES     \\n    1064 S           25.1827    17.7832     7.8523 S             1 RES     \\n    1065 C           25.3135    16.5044    10.3065 C             1 RES     \\n    1066 C           25.3678    16.4674    11.7039 C             1 RES     \\n    1067 H           25.2937    19.8097    12.3396 H             1 RES     \\n    1068 H           25.1976    19.8814     9.8664 H             1 RES     \\n    1069 H           25.3196    15.5789     9.7448 H             1 RES     \\n    1070 H           25.4154    15.5163    12.2183 H             1 RES     \\n    1071 C           25.1827    17.8329     6.0930 C             1 RES     \\n    1072 C           25.1212    19.0622     5.4287 C             1 RES     \\n    1073 C           25.0668    19.1010     4.0314 C             1 RES     \\n    1074 C           25.0743    17.9088     3.2965 C             1 RES     \\n    1075 S           25.0046    17.9574     1.5087 S             1 RES     \\n    1076 C           25.1355    16.6786     3.9630 C             1 RES     \\n    1077 C           25.1898    16.6415     5.3603 C             1 RES     \\n    1078 H           25.1157    19.9838     5.9961 H             1 RES     \\n    1079 H           25.0196    20.0555     3.5228 H             1 RES     \\n    1080 H           25.1416    15.7531     3.4012 H             1 RES     \\n    1081 H           25.2374    15.6905     5.8748 H             1 RES     \\n    1082 H           25.8947    17.1053    32.5608 H             1 RES     \\n    1083 H           25.0046    17.9882     0.4151 H             1 RES     \\n    1084 C           30.8947    22.1362    31.4672 C             1 RES     \\n    1085 C           30.8333    23.3654    30.8029 C             1 RES     \\n    1086 C           30.7789    23.4043    29.4057 C             1 RES     \\n    1087 C           30.7863    22.2121    28.6708 C             1 RES     \\n    1088 S           30.7167    22.2606    26.8829 S             1 RES     \\n    1089 C           30.8476    20.9819    29.3372 C             1 RES     \\n    1090 C           30.9019    20.9448    30.7345 C             1 RES     \\n    1091 H           30.8277    24.2871    31.3703 H             1 RES     \\n    1092 H           30.7317    24.3588    28.8970 H             1 RES     \\n    1093 H           30.8536    20.0564    28.7755 H             1 RES     \\n    1094 H           30.9494    19.9938    31.2490 H             1 RES     \\n    1095 C           30.7167    22.3103    25.1236 C             1 RES     \\n    1096 C           30.6552    23.5396    24.4594 C             1 RES     \\n    1097 C           30.6009    23.5785    23.0621 C             1 RES     \\n    1098 C           30.6083    22.3863    22.3272 C             1 RES     \\n    1099 S           30.5387    22.4348    20.5394 S             1 RES     \\n    1100 C           30.6696    21.1560    22.9937 C             1 RES     \\n    1101 C           30.7238    21.1190    24.3910 C             1 RES     \\n    1102 H           30.6497    24.4613    25.0267 H             1 RES     \\n    1103 H           30.5537    24.5330    22.5535 H             1 RES     \\n    1104 H           30.6756    20.2306    22.4319 H             1 RES     \\n    1105 H           30.7714    20.1679    24.9054 H             1 RES     \\n    1106 C           30.5387    22.4845    18.7801 C             1 RES     \\n    1107 C           30.4772    23.7138    18.1158 C             1 RES     \\n    1108 C           30.4229    23.7526    16.7185 C             1 RES     \\n    1109 C           30.4303    22.5605    15.9837 C             1 RES     \\n    1110 S           30.3607    22.6090    14.1958 S             1 RES     \\n    1111 C           30.4915    21.3302    16.6501 C             1 RES     \\n    1112 C           30.5458    21.2932    18.0474 C             1 RES     \\n    1113 H           30.4717    24.6355    18.6832 H             1 RES     \\n    1114 H           30.3756    24.7072    16.2099 H             1 RES     \\n    1115 H           30.4976    20.4047    16.0884 H             1 RES     \\n    1116 H           30.5934    20.3421    18.5619 H             1 RES     \\n    1117 C           30.3607    22.6587    12.4365 C             1 RES     \\n    1118 C           30.2992    23.8880    11.7722 C             1 RES     \\n    1119 C           30.2449    23.9268    10.3750 C             1 RES     \\n    1120 C           30.2523    22.7346     9.6401 C             1 RES     \\n    1121 S           30.1827    22.7832     7.8523 S             1 RES     \\n    1122 C           30.3135    21.5044    10.3065 C             1 RES     \\n    1123 C           30.3678    21.4674    11.7039 C             1 RES     \\n    1124 H           30.2937    24.8097    12.3396 H             1 RES     \\n    1125 H           30.1976    24.8814     9.8664 H             1 RES     \\n    1126 H           30.3196    20.5789     9.7448 H             1 RES     \\n    1127 H           30.4154    20.5163    12.2183 H             1 RES     \\n    1128 C           30.1827    22.8329     6.0930 C             1 RES     \\n    1129 C           30.1212    24.0622     5.4287 C             1 RES     \\n    1130 C           30.0668    24.1010     4.0314 C             1 RES     \\n    1131 C           30.0743    22.9088     3.2965 C             1 RES     \\n    1132 S           30.0046    22.9574     1.5087 S             1 RES     \\n    1133 C           30.1355    21.6786     3.9630 C             1 RES     \\n    1134 C           30.1898    21.6415     5.3603 C             1 RES     \\n    1135 H           30.1157    24.9838     5.9961 H             1 RES     \\n    1136 H           30.0196    25.0555     3.5228 H             1 RES     \\n    1137 H           30.1416    20.7531     3.4012 H             1 RES     \\n    1138 H           30.2374    20.6905     5.8748 H             1 RES     \\n    1139 H           30.8947    22.1053    32.5608 H             1 RES     \\n    1140 H           30.0046    22.9882     0.4151 H             1 RES     \\n    1141 C           25.8947    27.1362    31.4672 C             1 RES     \\n    1142 C           25.8333    28.3654    30.8029 C             1 RES     \\n    1143 C           25.7789    28.4043    29.4057 C             1 RES     \\n    1144 C           25.7863    27.2121    28.6708 C             1 RES     \\n    1145 S           25.7167    27.2606    26.8829 S             1 RES     \\n    1146 C           25.8476    25.9819    29.3372 C             1 RES     \\n    1147 C           25.9019    25.9448    30.7345 C             1 RES     \\n    1148 H           25.8277    29.2871    31.3703 H             1 RES     \\n    1149 H           25.7317    29.3588    28.8970 H             1 RES     \\n    1150 H           25.8536    25.0564    28.7755 H             1 RES     \\n    1151 H           25.9494    24.9938    31.2490 H             1 RES     \\n    1152 C           25.7167    27.3103    25.1236 C             1 RES     \\n    1153 C           25.6552    28.5396    24.4594 C             1 RES     \\n    1154 C           25.6009    28.5785    23.0621 C             1 RES     \\n    1155 C           25.6083    27.3863    22.3272 C             1 RES     \\n    1156 S           25.5387    27.4348    20.5394 S             1 RES     \\n    1157 C           25.6696    26.1560    22.9937 C             1 RES     \\n    1158 C           25.7238    26.1190    24.3910 C             1 RES     \\n    1159 H           25.6497    29.4613    25.0267 H             1 RES     \\n    1160 H           25.5537    29.5330    22.5535 H             1 RES     \\n    1161 H           25.6756    25.2306    22.4319 H             1 RES     \\n    1162 H           25.7714    25.1679    24.9054 H             1 RES     \\n    1163 C           25.5387    27.4845    18.7801 C             1 RES     \\n    1164 C           25.4772    28.7138    18.1158 C             1 RES     \\n    1165 C           25.4229    28.7526    16.7185 C             1 RES     \\n    1166 C           25.4303    27.5605    15.9837 C             1 RES     \\n    1167 S           25.3607    27.6090    14.1958 S             1 RES     \\n    1168 C           25.4915    26.3302    16.6501 C             1 RES     \\n    1169 C           25.5458    26.2932    18.0474 C             1 RES     \\n    1170 H           25.4717    29.6355    18.6832 H             1 RES     \\n    1171 H           25.3756    29.7072    16.2099 H             1 RES     \\n    1172 H           25.4976    25.4047    16.0884 H             1 RES     \\n    1173 H           25.5934    25.3421    18.5619 H             1 RES     \\n    1174 C           25.3607    27.6587    12.4365 C             1 RES     \\n    1175 C           25.2992    28.8880    11.7722 C             1 RES     \\n    1176 C           25.2449    28.9268    10.3750 C             1 RES     \\n    1177 C           25.2523    27.7346     9.6401 C             1 RES     \\n    1178 S           25.1827    27.7832     7.8523 S             1 RES     \\n    1179 C           25.3135    26.5044    10.3065 C             1 RES     \\n    1180 C           25.3678    26.4674    11.7039 C             1 RES     \\n    1181 H           25.2937    29.8097    12.3396 H             1 RES     \\n    1182 H           25.1976    29.8814     9.8664 H             1 RES     \\n    1183 H           25.3196    25.5789     9.7448 H             1 RES     \\n    1184 H           25.4154    25.5163    12.2183 H             1 RES     \\n    1185 C           25.1827    27.8329     6.0930 C             1 RES     \\n    1186 C           25.1212    29.0622     5.4287 C             1 RES     \\n    1187 C           25.0668    29.1010     4.0314 C             1 RES     \\n    1188 C           25.0743    27.9088     3.2965 C             1 RES     \\n    1189 S           25.0046    27.9574     1.5087 S             1 RES     \\n    1190 C           25.1355    26.6786     3.9630 C             1 RES     \\n    1191 C           25.1898    26.6415     5.3603 C             1 RES     \\n    1192 H           25.1157    29.9838     5.9961 H             1 RES     \\n    1193 H           25.0196    30.0555     3.5228 H             1 RES     \\n    1194 H           25.1416    25.7531     3.4012 H             1 RES     \\n    1195 H           25.2374    25.6905     5.8748 H             1 RES     \\n    1196 H           25.8947    27.1053    32.5608 H             1 RES     \\n    1197 H           25.0046    27.9882     0.4151 H             1 RES     \\n    1198 C           30.8947    32.1362    31.4672 C             1 RES     \\n    1199 C           30.8333    33.3654    30.8029 C             1 RES     \\n    1200 C           30.7789    33.4043    29.4057 C             1 RES     \\n    1201 C           30.7863    32.2121    28.6708 C             1 RES     \\n    1202 S           30.7167    32.2606    26.8829 S             1 RES     \\n    1203 C           30.8476    30.9819    29.3372 C             1 RES     \\n    1204 C           30.9019    30.9448    30.7345 C             1 RES     \\n    1205 H           30.8277    34.2871    31.3703 H             1 RES     \\n    1206 H           30.7317    34.3588    28.8970 H             1 RES     \\n    1207 H           30.8536    30.0564    28.7755 H             1 RES     \\n    1208 H           30.9494    29.9938    31.2490 H             1 RES     \\n    1209 C           30.7167    32.3103    25.1236 C             1 RES     \\n    1210 C           30.6552    33.5396    24.4594 C             1 RES     \\n    1211 C           30.6009    33.5785    23.0621 C             1 RES     \\n    1212 C           30.6083    32.3863    22.3272 C             1 RES     \\n    1213 S           30.5387    32.4348    20.5394 S             1 RES     \\n    1214 C           30.6696    31.1560    22.9937 C             1 RES     \\n    1215 C           30.7238    31.1190    24.3910 C             1 RES     \\n    1216 H           30.6497    34.4613    25.0267 H             1 RES     \\n    1217 H           30.5537    34.5330    22.5535 H             1 RES     \\n    1218 H           30.6756    30.2306    22.4319 H             1 RES     \\n    1219 H           30.7714    30.1679    24.9054 H             1 RES     \\n    1220 C           30.5387    32.4845    18.7801 C             1 RES     \\n    1221 C           30.4772    33.7138    18.1158 C             1 RES     \\n    1222 C           30.4229    33.7526    16.7185 C             1 RES     \\n    1223 C           30.4303    32.5605    15.9837 C             1 RES     \\n    1224 S           30.3607    32.6090    14.1958 S             1 RES     \\n    1225 C           30.4915    31.3302    16.6501 C             1 RES     \\n    1226 C           30.5458    31.2932    18.0474 C             1 RES     \\n    1227 H           30.4717    34.6355    18.6832 H             1 RES     \\n    1228 H           30.3756    34.7072    16.2099 H             1 RES     \\n    1229 H           30.4976    30.4047    16.0884 H             1 RES     \\n    1230 H           30.5934    30.3421    18.5619 H             1 RES     \\n    1231 C           30.3607    32.6587    12.4365 C             1 RES     \\n    1232 C           30.2992    33.8880    11.7722 C             1 RES     \\n    1233 C           30.2449    33.9268    10.3750 C             1 RES     \\n    1234 C           30.2523    32.7346     9.6401 C             1 RES     \\n    1235 S           30.1827    32.7832     7.8523 S             1 RES     \\n    1236 C           30.3135    31.5044    10.3065 C             1 RES     \\n    1237 C           30.3678    31.4674    11.7039 C             1 RES     \\n    1238 H           30.2937    34.8097    12.3396 H             1 RES     \\n    1239 H           30.1976    34.8814     9.8664 H             1 RES     \\n    1240 H           30.3196    30.5789     9.7448 H             1 RES     \\n    1241 H           30.4154    30.5163    12.2183 H             1 RES     \\n    1242 C           30.1827    32.8329     6.0930 C             1 RES     \\n    1243 C           30.1212    34.0622     5.4287 C             1 RES     \\n    1244 C           30.0668    34.1010     4.0314 C             1 RES     \\n    1245 C           30.0743    32.9088     3.2965 C             1 RES     \\n    1246 S           30.0046    32.9574     1.5087 S             1 RES     \\n    1247 C           30.1355    31.6786     3.9630 C             1 RES     \\n    1248 C           30.1898    31.6415     5.3603 C             1 RES     \\n    1249 H           30.1157    34.9838     5.9961 H             1 RES     \\n    1250 H           30.0196    35.0555     3.5228 H             1 RES     \\n    1251 H           30.1416    30.7531     3.4012 H             1 RES     \\n    1252 H           30.2374    30.6905     5.8748 H             1 RES     \\n    1253 H           30.8947    32.1053    32.5608 H             1 RES     \\n    1254 H           30.0046    32.9882     0.4151 H             1 RES     \\n    1255 C           25.8947    37.1362    31.4672 C             1 RES     \\n    1256 C           25.8333    38.3654    30.8029 C             1 RES     \\n    1257 C           25.7789    38.4043    29.4057 C             1 RES     \\n    1258 C           25.7863    37.2121    28.6708 C             1 RES     \\n    1259 S           25.7167    37.2606    26.8829 S             1 RES     \\n    1260 C           25.8476    35.9819    29.3372 C             1 RES     \\n    1261 C           25.9019    35.9448    30.7345 C             1 RES     \\n    1262 H           25.8277    39.2871    31.3703 H             1 RES     \\n    1263 H           25.7317    39.3588    28.8970 H             1 RES     \\n    1264 H           25.8536    35.0564    28.7755 H             1 RES     \\n    1265 H           25.9494    34.9938    31.2490 H             1 RES     \\n    1266 C           25.7167    37.3103    25.1236 C             1 RES     \\n    1267 C           25.6552    38.5396    24.4594 C             1 RES     \\n    1268 C           25.6009    38.5785    23.0621 C             1 RES     \\n    1269 C           25.6083    37.3863    22.3272 C             1 RES     \\n    1270 S           25.5387    37.4348    20.5394 S             1 RES     \\n    1271 C           25.6696    36.1560    22.9937 C             1 RES     \\n    1272 C           25.7238    36.1190    24.3910 C             1 RES     \\n    1273 H           25.6497    39.4613    25.0267 H             1 RES     \\n    1274 H           25.5537    39.5330    22.5535 H             1 RES     \\n    1275 H           25.6756    35.2306    22.4319 H             1 RES     \\n    1276 H           25.7714    35.1679    24.9054 H             1 RES     \\n    1277 C           25.5387    37.4845    18.7801 C             1 RES     \\n    1278 C           25.4772    38.7138    18.1158 C             1 RES     \\n    1279 C           25.4229    38.7526    16.7185 C             1 RES     \\n    1280 C           25.4303    37.5605    15.9837 C             1 RES     \\n    1281 S           25.3607    37.6090    14.1958 S             1 RES     \\n    1282 C           25.4915    36.3302    16.6501 C             1 RES     \\n    1283 C           25.5458    36.2932    18.0474 C             1 RES     \\n    1284 H           25.4717    39.6355    18.6832 H             1 RES     \\n    1285 H           25.3756    39.7072    16.2099 H             1 RES     \\n    1286 H           25.4976    35.4047    16.0884 H             1 RES     \\n    1287 H           25.5934    35.3421    18.5619 H             1 RES     \\n    1288 C           25.3607    37.6587    12.4365 C             1 RES     \\n    1289 C           25.2992    38.8880    11.7722 C             1 RES     \\n    1290 C           25.2449    38.9268    10.3750 C             1 RES     \\n    1291 C           25.2523    37.7346     9.6401 C             1 RES     \\n    1292 S           25.1827    37.7832     7.8523 S             1 RES     \\n    1293 C           25.3135    36.5044    10.3065 C             1 RES     \\n    1294 C           25.3678    36.4674    11.7039 C             1 RES     \\n    1295 H           25.2937    39.8097    12.3396 H             1 RES     \\n    1296 H           25.1976    39.8814     9.8664 H             1 RES     \\n    1297 H           25.3196    35.5789     9.7448 H             1 RES     \\n    1298 H           25.4154    35.5163    12.2183 H             1 RES     \\n    1299 C           25.1827    37.8329     6.0930 C             1 RES     \\n    1300 C           25.1212    39.0622     5.4287 C             1 RES     \\n    1301 C           25.0668    39.1010     4.0314 C             1 RES     \\n    1302 C           25.0743    37.9088     3.2965 C             1 RES     \\n    1303 S           25.0046    37.9574     1.5087 S             1 RES     \\n    1304 C           25.1355    36.6786     3.9630 C             1 RES     \\n    1305 C           25.1898    36.6415     5.3603 C             1 RES     \\n    1306 H           25.1157    39.9838     5.9961 H             1 RES     \\n    1307 H           25.0196    40.0555     3.5228 H             1 RES     \\n    1308 H           25.1416    35.7531     3.4012 H             1 RES     \\n    1309 H           25.2374    35.6905     5.8748 H             1 RES     \\n    1310 H           25.8947    37.1053    32.5608 H             1 RES     \\n    1311 H           25.0046    37.9882     0.4151 H             1 RES     \\n    1312 C           30.8947    42.1362    31.4672 C             1 RES     \\n    1313 C           30.8333    43.3654    30.8029 C             1 RES     \\n    1314 C           30.7789    43.4043    29.4057 C             1 RES     \\n    1315 C           30.7863    42.2121    28.6708 C             1 RES     \\n    1316 S           30.7167    42.2606    26.8829 S             1 RES     \\n    1317 C           30.8476    40.9819    29.3372 C             1 RES     \\n    1318 C           30.9019    40.9448    30.7345 C             1 RES     \\n    1319 H           30.8277    44.2871    31.3703 H             1 RES     \\n    1320 H           30.7317    44.3588    28.8970 H             1 RES     \\n    1321 H           30.8536    40.0564    28.7755 H             1 RES     \\n    1322 H           30.9494    39.9938    31.2490 H             1 RES     \\n    1323 C           30.7167    42.3103    25.1236 C             1 RES     \\n    1324 C           30.6552    43.5396    24.4594 C             1 RES     \\n    1325 C           30.6009    43.5785    23.0621 C             1 RES     \\n    1326 C           30.6083    42.3863    22.3272 C             1 RES     \\n    1327 S           30.5387    42.4348    20.5394 S             1 RES     \\n    1328 C           30.6696    41.1560    22.9937 C             1 RES     \\n    1329 C           30.7238    41.1190    24.3910 C             1 RES     \\n    1330 H           30.6497    44.4613    25.0267 H             1 RES     \\n    1331 H           30.5537    44.5330    22.5535 H             1 RES     \\n    1332 H           30.6756    40.2306    22.4319 H             1 RES     \\n    1333 H           30.7714    40.1679    24.9054 H             1 RES     \\n    1334 C           30.5387    42.4845    18.7801 C             1 RES     \\n    1335 C           30.4772    43.7138    18.1158 C             1 RES     \\n    1336 C           30.4229    43.7526    16.7185 C             1 RES     \\n    1337 C           30.4303    42.5605    15.9837 C             1 RES     \\n    1338 S           30.3607    42.6090    14.1958 S             1 RES     \\n    1339 C           30.4915    41.3302    16.6501 C             1 RES     \\n    1340 C           30.5458    41.2932    18.0474 C             1 RES     \\n    1341 H           30.4717    44.6355    18.6832 H             1 RES     \\n    1342 H           30.3756    44.7072    16.2099 H             1 RES     \\n    1343 H           30.4976    40.4047    16.0884 H             1 RES     \\n    1344 H           30.5934    40.3421    18.5619 H             1 RES     \\n    1345 C           30.3607    42.6587    12.4365 C             1 RES     \\n    1346 C           30.2992    43.8880    11.7722 C             1 RES     \\n    1347 C           30.2449    43.9268    10.3750 C             1 RES     \\n    1348 C           30.2523    42.7346     9.6401 C             1 RES     \\n    1349 S           30.1827    42.7832     7.8523 S             1 RES     \\n    1350 C           30.3135    41.5044    10.3065 C             1 RES     \\n    1351 C           30.3678    41.4674    11.7039 C             1 RES     \\n    1352 H           30.2937    44.8097    12.3396 H             1 RES     \\n    1353 H           30.1976    44.8814     9.8664 H             1 RES     \\n    1354 H           30.3196    40.5789     9.7448 H             1 RES     \\n    1355 H           30.4154    40.5163    12.2183 H             1 RES     \\n    1356 C           30.1827    42.8329     6.0930 C             1 RES     \\n    1357 C           30.1212    44.0622     5.4287 C             1 RES     \\n    1358 C           30.0668    44.1010     4.0314 C             1 RES     \\n    1359 C           30.0743    42.9088     3.2965 C             1 RES     \\n    1360 S           30.0046    42.9574     1.5087 S             1 RES     \\n    1361 C           30.1355    41.6786     3.9630 C             1 RES     \\n    1362 C           30.1898    41.6415     5.3603 C             1 RES     \\n    1363 H           30.1157    44.9838     5.9961 H             1 RES     \\n    1364 H           30.0196    45.0555     3.5228 H             1 RES     \\n    1365 H           30.1416    40.7531     3.4012 H             1 RES     \\n    1366 H           30.2374    40.6905     5.8748 H             1 RES     \\n    1367 H           30.8947    42.1053    32.5608 H             1 RES     \\n    1368 H           30.0046    42.9882     0.4151 H             1 RES     \\n    1369 C           35.8947     7.1362    31.4672 C             1 RES     \\n    1370 C           35.8333     8.3654    30.8029 C             1 RES     \\n    1371 C           35.7789     8.4043    29.4057 C             1 RES     \\n    1372 C           35.7863     7.2121    28.6708 C             1 RES     \\n    1373 S           35.7167     7.2606    26.8829 S             1 RES     \\n    1374 C           35.8476     5.9819    29.3372 C             1 RES     \\n    1375 C           35.9019     5.9448    30.7345 C             1 RES     \\n    1376 H           35.8277     9.2871    31.3703 H             1 RES     \\n    1377 H           35.7317     9.3588    28.8970 H             1 RES     \\n    1378 H           35.8536     5.0564    28.7755 H             1 RES     \\n    1379 H           35.9494     4.9938    31.2490 H             1 RES     \\n    1380 C           35.7167     7.3103    25.1236 C             1 RES     \\n    1381 C           35.6552     8.5396    24.4594 C             1 RES     \\n    1382 C           35.6009     8.5785    23.0621 C             1 RES     \\n    1383 C           35.6083     7.3863    22.3272 C             1 RES     \\n    1384 S           35.5387     7.4348    20.5394 S             1 RES     \\n    1385 C           35.6696     6.1560    22.9937 C             1 RES     \\n    1386 C           35.7238     6.1190    24.3910 C             1 RES     \\n    1387 H           35.6497     9.4613    25.0267 H             1 RES     \\n    1388 H           35.5537     9.5330    22.5535 H             1 RES     \\n    1389 H           35.6756     5.2306    22.4319 H             1 RES     \\n    1390 H           35.7714     5.1679    24.9054 H             1 RES     \\n    1391 C           35.5387     7.4845    18.7801 C             1 RES     \\n    1392 C           35.4772     8.7138    18.1158 C             1 RES     \\n    1393 C           35.4229     8.7526    16.7185 C             1 RES     \\n    1394 C           35.4303     7.5605    15.9837 C             1 RES     \\n    1395 S           35.3607     7.6090    14.1958 S             1 RES     \\n    1396 C           35.4915     6.3302    16.6501 C             1 RES     \\n    1397 C           35.5458     6.2932    18.0474 C             1 RES     \\n    1398 H           35.4717     9.6355    18.6832 H             1 RES     \\n    1399 H           35.3756     9.7072    16.2099 H             1 RES     \\n    1400 H           35.4976     5.4047    16.0884 H             1 RES     \\n    1401 H           35.5934     5.3421    18.5619 H             1 RES     \\n    1402 C           35.3607     7.6587    12.4365 C             1 RES     \\n    1403 C           35.2992     8.8880    11.7722 C             1 RES     \\n    1404 C           35.2449     8.9268    10.3750 C             1 RES     \\n    1405 C           35.2523     7.7346     9.6401 C             1 RES     \\n    1406 S           35.1827     7.7832     7.8523 S             1 RES     \\n    1407 C           35.3135     6.5044    10.3065 C             1 RES     \\n    1408 C           35.3678     6.4674    11.7039 C             1 RES     \\n    1409 H           35.2937     9.8097    12.3396 H             1 RES     \\n    1410 H           35.1976     9.8814     9.8664 H             1 RES     \\n    1411 H           35.3196     5.5789     9.7448 H             1 RES     \\n    1412 H           35.4154     5.5163    12.2183 H             1 RES     \\n    1413 C           35.1827     7.8329     6.0930 C             1 RES     \\n    1414 C           35.1212     9.0622     5.4287 C             1 RES     \\n    1415 C           35.0668     9.1010     4.0314 C             1 RES     \\n    1416 C           35.0743     7.9088     3.2965 C             1 RES     \\n    1417 S           35.0046     7.9574     1.5087 S             1 RES     \\n    1418 C           35.1355     6.6786     3.9630 C             1 RES     \\n    1419 C           35.1898     6.6415     5.3603 C             1 RES     \\n    1420 H           35.1157     9.9838     5.9961 H             1 RES     \\n    1421 H           35.0196    10.0555     3.5228 H             1 RES     \\n    1422 H           35.1416     5.7531     3.4012 H             1 RES     \\n    1423 H           35.2374     5.6905     5.8748 H             1 RES     \\n    1424 H           35.8947     7.1053    32.5608 H             1 RES     \\n    1425 H           35.0046     7.9882     0.4151 H             1 RES     \\n    1426 C           40.8947    12.1362    31.4672 C             1 RES     \\n    1427 C           40.8333    13.3654    30.8029 C             1 RES     \\n    1428 C           40.7789    13.4043    29.4057 C             1 RES     \\n    1429 C           40.7863    12.2121    28.6708 C             1 RES     \\n    1430 S           40.7167    12.2606    26.8829 S             1 RES     \\n    1431 C           40.8476    10.9819    29.3372 C             1 RES     \\n    1432 C           40.9019    10.9448    30.7345 C             1 RES     \\n    1433 H           40.8277    14.2871    31.3703 H             1 RES     \\n    1434 H           40.7317    14.3588    28.8970 H             1 RES     \\n    1435 H           40.8536    10.0564    28.7755 H             1 RES     \\n    1436 H           40.9494     9.9938    31.2490 H             1 RES     \\n    1437 C           40.7167    12.3103    25.1236 C             1 RES     \\n    1438 C           40.6552    13.5396    24.4594 C             1 RES     \\n    1439 C           40.6009    13.5785    23.0621 C             1 RES     \\n    1440 C           40.6083    12.3863    22.3272 C             1 RES     \\n    1441 S           40.5387    12.4348    20.5394 S             1 RES     \\n    1442 C           40.6696    11.1560    22.9937 C             1 RES     \\n    1443 C           40.7238    11.1190    24.3910 C             1 RES     \\n    1444 H           40.6497    14.4613    25.0267 H             1 RES     \\n    1445 H           40.5537    14.5330    22.5535 H             1 RES     \\n    1446 H           40.6756    10.2306    22.4319 H             1 RES     \\n    1447 H           40.7714    10.1679    24.9054 H             1 RES     \\n    1448 C           40.5387    12.4845    18.7801 C             1 RES     \\n    1449 C           40.4772    13.7138    18.1158 C             1 RES     \\n    1450 C           40.4229    13.7526    16.7185 C             1 RES     \\n    1451 C           40.4303    12.5605    15.9837 C             1 RES     \\n    1452 S           40.3607    12.6090    14.1958 S             1 RES     \\n    1453 C           40.4915    11.3302    16.6501 C             1 RES     \\n    1454 C           40.5458    11.2932    18.0474 C             1 RES     \\n    1455 H           40.4717    14.6355    18.6832 H             1 RES     \\n    1456 H           40.3756    14.7072    16.2099 H             1 RES     \\n    1457 H           40.4976    10.4047    16.0884 H             1 RES     \\n    1458 H           40.5934    10.3421    18.5619 H             1 RES     \\n    1459 C           40.3607    12.6587    12.4365 C             1 RES     \\n    1460 C           40.2992    13.8880    11.7722 C             1 RES     \\n    1461 C           40.2449    13.9268    10.3750 C             1 RES     \\n    1462 C           40.2523    12.7346     9.6401 C             1 RES     \\n    1463 S           40.1827    12.7832     7.8523 S             1 RES     \\n    1464 C           40.3135    11.5044    10.3065 C             1 RES     \\n    1465 C           40.3678    11.4674    11.7039 C             1 RES     \\n    1466 H           40.2937    14.8097    12.3396 H             1 RES     \\n    1467 H           40.1976    14.8814     9.8664 H             1 RES     \\n    1468 H           40.3196    10.5789     9.7448 H             1 RES     \\n    1469 H           40.4154    10.5163    12.2183 H             1 RES     \\n    1470 C           40.1827    12.8329     6.0930 C             1 RES     \\n    1471 C           40.1212    14.0622     5.4287 C             1 RES     \\n    1472 C           40.0668    14.1010     4.0314 C             1 RES     \\n    1473 C           40.0743    12.9088     3.2965 C             1 RES     \\n    1474 S           40.0046    12.9574     1.5087 S             1 RES     \\n    1475 C           40.1355    11.6786     3.9630 C             1 RES     \\n    1476 C           40.1898    11.6415     5.3603 C             1 RES     \\n    1477 H           40.1157    14.9838     5.9961 H             1 RES     \\n    1478 H           40.0196    15.0555     3.5228 H             1 RES     \\n    1479 H           40.1416    10.7531     3.4012 H             1 RES     \\n    1480 H           40.2374    10.6905     5.8748 H             1 RES     \\n    1481 H           40.8947    12.1053    32.5608 H             1 RES     \\n    1482 H           40.0046    12.9882     0.4151 H             1 RES     \\n    1483 C           35.8947    17.1362    31.4672 C             1 RES     \\n    1484 C           35.8333    18.3654    30.8029 C             1 RES     \\n    1485 C           35.7789    18.4043    29.4057 C             1 RES     \\n    1486 C           35.7863    17.2121    28.6708 C             1 RES     \\n    1487 S           35.7167    17.2606    26.8829 S             1 RES     \\n    1488 C           35.8476    15.9819    29.3372 C             1 RES     \\n    1489 C           35.9019    15.9448    30.7345 C             1 RES     \\n    1490 H           35.8277    19.2871    31.3703 H             1 RES     \\n    1491 H           35.7317    19.3588    28.8970 H             1 RES     \\n    1492 H           35.8536    15.0564    28.7755 H             1 RES     \\n    1493 H           35.9494    14.9938    31.2490 H             1 RES     \\n    1494 C           35.7167    17.3103    25.1236 C             1 RES     \\n    1495 C           35.6552    18.5396    24.4594 C             1 RES     \\n    1496 C           35.6009    18.5785    23.0621 C             1 RES     \\n    1497 C           35.6083    17.3863    22.3272 C             1 RES     \\n    1498 S           35.5387    17.4348    20.5394 S             1 RES     \\n    1499 C           35.6696    16.1560    22.9937 C             1 RES     \\n    1500 C           35.7238    16.1190    24.3910 C             1 RES     \\n    1501 H           35.6497    19.4613    25.0267 H             1 RES     \\n    1502 H           35.5537    19.5330    22.5535 H             1 RES     \\n    1503 H           35.6756    15.2306    22.4319 H             1 RES     \\n    1504 H           35.7714    15.1679    24.9054 H             1 RES     \\n    1505 C           35.5387    17.4845    18.7801 C             1 RES     \\n    1506 C           35.4772    18.7138    18.1158 C             1 RES     \\n    1507 C           35.4229    18.7526    16.7185 C             1 RES     \\n    1508 C           35.4303    17.5605    15.9837 C             1 RES     \\n    1509 S           35.3607    17.6090    14.1958 S             1 RES     \\n    1510 C           35.4915    16.3302    16.6501 C             1 RES     \\n    1511 C           35.5458    16.2932    18.0474 C             1 RES     \\n    1512 H           35.4717    19.6355    18.6832 H             1 RES     \\n    1513 H           35.3756    19.7072    16.2099 H             1 RES     \\n    1514 H           35.4976    15.4047    16.0884 H             1 RES     \\n    1515 H           35.5934    15.3421    18.5619 H             1 RES     \\n    1516 C           35.3607    17.6587    12.4365 C             1 RES     \\n    1517 C           35.2992    18.8880    11.7722 C             1 RES     \\n    1518 C           35.2449    18.9268    10.3750 C             1 RES     \\n    1519 C           35.2523    17.7346     9.6401 C             1 RES     \\n    1520 S           35.1827    17.7832     7.8523 S             1 RES     \\n    1521 C           35.3135    16.5044    10.3065 C             1 RES     \\n    1522 C           35.3678    16.4674    11.7039 C             1 RES     \\n    1523 H           35.2937    19.8097    12.3396 H             1 RES     \\n    1524 H           35.1976    19.8814     9.8664 H             1 RES     \\n    1525 H           35.3196    15.5789     9.7448 H             1 RES     \\n    1526 H           35.4154    15.5163    12.2183 H             1 RES     \\n    1527 C           35.1827    17.8329     6.0930 C             1 RES     \\n    1528 C           35.1212    19.0622     5.4287 C             1 RES     \\n    1529 C           35.0668    19.1010     4.0314 C             1 RES     \\n    1530 C           35.0743    17.9088     3.2965 C             1 RES     \\n    1531 S           35.0046    17.9574     1.5087 S             1 RES     \\n    1532 C           35.1355    16.6786     3.9630 C             1 RES     \\n    1533 C           35.1898    16.6415     5.3603 C             1 RES     \\n    1534 H           35.1157    19.9838     5.9961 H             1 RES     \\n    1535 H           35.0196    20.0555     3.5228 H             1 RES     \\n    1536 H           35.1416    15.7531     3.4012 H             1 RES     \\n    1537 H           35.2374    15.6905     5.8748 H             1 RES     \\n    1538 H           35.8947    17.1053    32.5608 H             1 RES     \\n    1539 H           35.0046    17.9882     0.4151 H             1 RES     \\n    1540 C           40.8947    22.1362    31.4672 C             1 RES     \\n    1541 C           40.8333    23.3654    30.8029 C             1 RES     \\n    1542 C           40.7789    23.4043    29.4057 C             1 RES     \\n    1543 C           40.7863    22.2121    28.6708 C             1 RES     \\n    1544 S           40.7167    22.2606    26.8829 S             1 RES     \\n    1545 C           40.8476    20.9819    29.3372 C             1 RES     \\n    1546 C           40.9019    20.9448    30.7345 C             1 RES     \\n    1547 H           40.8277    24.2871    31.3703 H             1 RES     \\n    1548 H           40.7317    24.3588    28.8970 H             1 RES     \\n    1549 H           40.8536    20.0564    28.7755 H             1 RES     \\n    1550 H           40.9494    19.9938    31.2490 H             1 RES     \\n    1551 C           40.7167    22.3103    25.1236 C             1 RES     \\n    1552 C           40.6552    23.5396    24.4594 C             1 RES     \\n    1553 C           40.6009    23.5785    23.0621 C             1 RES     \\n    1554 C           40.6083    22.3863    22.3272 C             1 RES     \\n    1555 S           40.5387    22.4348    20.5394 S             1 RES     \\n    1556 C           40.6696    21.1560    22.9937 C             1 RES     \\n    1557 C           40.7238    21.1190    24.3910 C             1 RES     \\n    1558 H           40.6497    24.4613    25.0267 H             1 RES     \\n    1559 H           40.5537    24.5330    22.5535 H             1 RES     \\n    1560 H           40.6756    20.2306    22.4319 H             1 RES     \\n    1561 H           40.7714    20.1679    24.9054 H             1 RES     \\n    1562 C           40.5387    22.4845    18.7801 C             1 RES     \\n    1563 C           40.4772    23.7138    18.1158 C             1 RES     \\n    1564 C           40.4229    23.7526    16.7185 C             1 RES     \\n    1565 C           40.4303    22.5605    15.9837 C             1 RES     \\n    1566 S           40.3607    22.6090    14.1958 S             1 RES     \\n    1567 C           40.4915    21.3302    16.6501 C             1 RES     \\n    1568 C           40.5458    21.2932    18.0474 C             1 RES     \\n    1569 H           40.4717    24.6355    18.6832 H             1 RES     \\n    1570 H           40.3756    24.7072    16.2099 H             1 RES     \\n    1571 H           40.4976    20.4047    16.0884 H             1 RES     \\n    1572 H           40.5934    20.3421    18.5619 H             1 RES     \\n    1573 C           40.3607    22.6587    12.4365 C             1 RES     \\n    1574 C           40.2992    23.8880    11.7722 C             1 RES     \\n    1575 C           40.2449    23.9268    10.3750 C             1 RES     \\n    1576 C           40.2523    22.7346     9.6401 C             1 RES     \\n    1577 S           40.1827    22.7832     7.8523 S             1 RES     \\n    1578 C           40.3135    21.5044    10.3065 C             1 RES     \\n    1579 C           40.3678    21.4674    11.7039 C             1 RES     \\n    1580 H           40.2937    24.8097    12.3396 H             1 RES     \\n    1581 H           40.1976    24.8814     9.8664 H             1 RES     \\n    1582 H           40.3196    20.5789     9.7448 H             1 RES     \\n    1583 H           40.4154    20.5163    12.2183 H             1 RES     \\n    1584 C           40.1827    22.8329     6.0930 C             1 RES     \\n    1585 C           40.1212    24.0622     5.4287 C             1 RES     \\n    1586 C           40.0668    24.1010     4.0314 C             1 RES     \\n    1587 C           40.0743    22.9088     3.2965 C             1 RES     \\n    1588 S           40.0046    22.9574     1.5087 S             1 RES     \\n    1589 C           40.1355    21.6786     3.9630 C             1 RES     \\n    1590 C           40.1898    21.6415     5.3603 C             1 RES     \\n    1591 H           40.1157    24.9838     5.9961 H             1 RES     \\n    1592 H           40.0196    25.0555     3.5228 H             1 RES     \\n    1593 H           40.1416    20.7531     3.4012 H             1 RES     \\n    1594 H           40.2374    20.6905     5.8748 H             1 RES     \\n    1595 H           40.8947    22.1053    32.5608 H             1 RES     \\n    1596 H           40.0046    22.9882     0.4151 H             1 RES     \\n    1597 C           35.8947    27.1362    31.4672 C             1 RES     \\n    1598 C           35.8333    28.3654    30.8029 C             1 RES     \\n    1599 C           35.7789    28.4043    29.4057 C             1 RES     \\n    1600 C           35.7863    27.2121    28.6708 C             1 RES     \\n    1601 S           35.7167    27.2606    26.8829 S             1 RES     \\n    1602 C           35.8476    25.9819    29.3372 C             1 RES     \\n    1603 C           35.9019    25.9448    30.7345 C             1 RES     \\n    1604 H           35.8277    29.2871    31.3703 H             1 RES     \\n    1605 H           35.7317    29.3588    28.8970 H             1 RES     \\n    1606 H           35.8536    25.0564    28.7755 H             1 RES     \\n    1607 H           35.9494    24.9938    31.2490 H             1 RES     \\n    1608 C           35.7167    27.3103    25.1236 C             1 RES     \\n    1609 C           35.6552    28.5396    24.4594 C             1 RES     \\n    1610 C           35.6009    28.5785    23.0621 C             1 RES     \\n    1611 C           35.6083    27.3863    22.3272 C             1 RES     \\n    1612 S           35.5387    27.4348    20.5394 S             1 RES     \\n    1613 C           35.6696    26.1560    22.9937 C             1 RES     \\n    1614 C           35.7238    26.1190    24.3910 C             1 RES     \\n    1615 H           35.6497    29.4613    25.0267 H             1 RES     \\n    1616 H           35.5537    29.5330    22.5535 H             1 RES     \\n    1617 H           35.6756    25.2306    22.4319 H             1 RES     \\n    1618 H           35.7714    25.1679    24.9054 H             1 RES     \\n    1619 C           35.5387    27.4845    18.7801 C             1 RES     \\n    1620 C           35.4772    28.7138    18.1158 C             1 RES     \\n    1621 C           35.4229    28.7526    16.7185 C             1 RES     \\n    1622 C           35.4303    27.5605    15.9837 C             1 RES     \\n    1623 S           35.3607    27.6090    14.1958 S             1 RES     \\n    1624 C           35.4915    26.3302    16.6501 C             1 RES     \\n    1625 C           35.5458    26.2932    18.0474 C             1 RES     \\n    1626 H           35.4717    29.6355    18.6832 H             1 RES     \\n    1627 H           35.3756    29.7072    16.2099 H             1 RES     \\n    1628 H           35.4976    25.4047    16.0884 H             1 RES     \\n    1629 H           35.5934    25.3421    18.5619 H             1 RES     \\n    1630 C           35.3607    27.6587    12.4365 C             1 RES     \\n    1631 C           35.2992    28.8880    11.7722 C             1 RES     \\n    1632 C           35.2449    28.9268    10.3750 C             1 RES     \\n    1633 C           35.2523    27.7346     9.6401 C             1 RES     \\n    1634 S           35.1827    27.7832     7.8523 S             1 RES     \\n    1635 C           35.3135    26.5044    10.3065 C             1 RES     \\n    1636 C           35.3678    26.4674    11.7039 C             1 RES     \\n    1637 H           35.2937    29.8097    12.3396 H             1 RES     \\n    1638 H           35.1976    29.8814     9.8664 H             1 RES     \\n    1639 H           35.3196    25.5789     9.7448 H             1 RES     \\n    1640 H           35.4154    25.5163    12.2183 H             1 RES     \\n    1641 C           35.1827    27.8329     6.0930 C             1 RES     \\n    1642 C           35.1212    29.0622     5.4287 C             1 RES     \\n    1643 C           35.0668    29.1010     4.0314 C             1 RES     \\n    1644 C           35.0743    27.9088     3.2965 C             1 RES     \\n    1645 S           35.0046    27.9574     1.5087 S             1 RES     \\n    1646 C           35.1355    26.6786     3.9630 C             1 RES     \\n    1647 C           35.1898    26.6415     5.3603 C             1 RES     \\n    1648 H           35.1157    29.9838     5.9961 H             1 RES     \\n    1649 H           35.0196    30.0555     3.5228 H             1 RES     \\n    1650 H           35.1416    25.7531     3.4012 H             1 RES     \\n    1651 H           35.2374    25.6905     5.8748 H             1 RES     \\n    1652 H           35.8947    27.1053    32.5608 H             1 RES     \\n    1653 H           35.0046    27.9882     0.4151 H             1 RES     \\n    1654 C           40.8947    32.1362    31.4672 C             1 RES     \\n    1655 C           40.8333    33.3654    30.8029 C             1 RES     \\n    1656 C           40.7789    33.4043    29.4057 C             1 RES     \\n    1657 C           40.7863    32.2121    28.6708 C             1 RES     \\n    1658 S           40.7167    32.2606    26.8829 S             1 RES     \\n    1659 C           40.8476    30.9819    29.3372 C             1 RES     \\n    1660 C           40.9019    30.9448    30.7345 C             1 RES     \\n    1661 H           40.8277    34.2871    31.3703 H             1 RES     \\n    1662 H           40.7317    34.3588    28.8970 H             1 RES     \\n    1663 H           40.8536    30.0564    28.7755 H             1 RES     \\n    1664 H           40.9494    29.9938    31.2490 H             1 RES     \\n    1665 C           40.7167    32.3103    25.1236 C             1 RES     \\n    1666 C           40.6552    33.5396    24.4594 C             1 RES     \\n    1667 C           40.6009    33.5785    23.0621 C             1 RES     \\n    1668 C           40.6083    32.3863    22.3272 C             1 RES     \\n    1669 S           40.5387    32.4348    20.5394 S             1 RES     \\n    1670 C           40.6696    31.1560    22.9937 C             1 RES     \\n    1671 C           40.7238    31.1190    24.3910 C             1 RES     \\n    1672 H           40.6497    34.4613    25.0267 H             1 RES     \\n    1673 H           40.5537    34.5330    22.5535 H             1 RES     \\n    1674 H           40.6756    30.2306    22.4319 H             1 RES     \\n    1675 H           40.7714    30.1679    24.9054 H             1 RES     \\n    1676 C           40.5387    32.4845    18.7801 C             1 RES     \\n    1677 C           40.4772    33.7138    18.1158 C             1 RES     \\n    1678 C           40.4229    33.7526    16.7185 C             1 RES     \\n    1679 C           40.4303    32.5605    15.9837 C             1 RES     \\n    1680 S           40.3607    32.6090    14.1958 S             1 RES     \\n    1681 C           40.4915    31.3302    16.6501 C             1 RES     \\n    1682 C           40.5458    31.2932    18.0474 C             1 RES     \\n    1683 H           40.4717    34.6355    18.6832 H             1 RES     \\n    1684 H           40.3756    34.7072    16.2099 H             1 RES     \\n    1685 H           40.4976    30.4047    16.0884 H             1 RES     \\n    1686 H           40.5934    30.3421    18.5619 H             1 RES     \\n    1687 C           40.3607    32.6587    12.4365 C             1 RES     \\n    1688 C           40.2992    33.8880    11.7722 C             1 RES     \\n    1689 C           40.2449    33.9268    10.3750 C             1 RES     \\n    1690 C           40.2523    32.7346     9.6401 C             1 RES     \\n    1691 S           40.1827    32.7832     7.8523 S             1 RES     \\n    1692 C           40.3135    31.5044    10.3065 C             1 RES     \\n    1693 C           40.3678    31.4674    11.7039 C             1 RES     \\n    1694 H           40.2937    34.8097    12.3396 H             1 RES     \\n    1695 H           40.1976    34.8814     9.8664 H             1 RES     \\n    1696 H           40.3196    30.5789     9.7448 H             1 RES     \\n    1697 H           40.4154    30.5163    12.2183 H             1 RES     \\n    1698 C           40.1827    32.8329     6.0930 C             1 RES     \\n    1699 C           40.1212    34.0622     5.4287 C             1 RES     \\n    1700 C           40.0668    34.1010     4.0314 C             1 RES     \\n    1701 C           40.0743    32.9088     3.2965 C             1 RES     \\n    1702 S           40.0046    32.9574     1.5087 S             1 RES     \\n    1703 C           40.1355    31.6786     3.9630 C             1 RES     \\n    1704 C           40.1898    31.6415     5.3603 C             1 RES     \\n    1705 H           40.1157    34.9838     5.9961 H             1 RES     \\n    1706 H           40.0196    35.0555     3.5228 H             1 RES     \\n    1707 H           40.1416    30.7531     3.4012 H             1 RES     \\n    1708 H           40.2374    30.6905     5.8748 H             1 RES     \\n    1709 H           40.8947    32.1053    32.5608 H             1 RES     \\n    1710 H           40.0046    32.9882     0.4151 H             1 RES     \\n    1711 C           35.8947    37.1362    31.4672 C             1 RES     \\n    1712 C           35.8333    38.3654    30.8029 C             1 RES     \\n    1713 C           35.7789    38.4043    29.4057 C             1 RES     \\n    1714 C           35.7863    37.2121    28.6708 C             1 RES     \\n    1715 S           35.7167    37.2606    26.8829 S             1 RES     \\n    1716 C           35.8476    35.9819    29.3372 C             1 RES     \\n    1717 C           35.9019    35.9448    30.7345 C             1 RES     \\n    1718 H           35.8277    39.2871    31.3703 H             1 RES     \\n    1719 H           35.7317    39.3588    28.8970 H             1 RES     \\n    1720 H           35.8536    35.0564    28.7755 H             1 RES     \\n    1721 H           35.9494    34.9938    31.2490 H             1 RES     \\n    1722 C           35.7167    37.3103    25.1236 C             1 RES     \\n    1723 C           35.6552    38.5396    24.4594 C             1 RES     \\n    1724 C           35.6009    38.5785    23.0621 C             1 RES     \\n    1725 C           35.6083    37.3863    22.3272 C             1 RES     \\n    1726 S           35.5387    37.4348    20.5394 S             1 RES     \\n    1727 C           35.6696    36.1560    22.9937 C             1 RES     \\n    1728 C           35.7238    36.1190    24.3910 C             1 RES     \\n    1729 H           35.6497    39.4613    25.0267 H             1 RES     \\n    1730 H           35.5537    39.5330    22.5535 H             1 RES     \\n    1731 H           35.6756    35.2306    22.4319 H             1 RES     \\n    1732 H           35.7714    35.1679    24.9054 H             1 RES     \\n    1733 C           35.5387    37.4845    18.7801 C             1 RES     \\n    1734 C           35.4772    38.7138    18.1158 C             1 RES     \\n    1735 C           35.4229    38.7526    16.7185 C             1 RES     \\n    1736 C           35.4303    37.5605    15.9837 C             1 RES     \\n    1737 S           35.3607    37.6090    14.1958 S             1 RES     \\n    1738 C           35.4915    36.3302    16.6501 C             1 RES     \\n    1739 C           35.5458    36.2932    18.0474 C             1 RES     \\n    1740 H           35.4717    39.6355    18.6832 H             1 RES     \\n    1741 H           35.3756    39.7072    16.2099 H             1 RES     \\n    1742 H           35.4976    35.4047    16.0884 H             1 RES     \\n    1743 H           35.5934    35.3421    18.5619 H             1 RES     \\n    1744 C           35.3607    37.6587    12.4365 C             1 RES     \\n    1745 C           35.2992    38.8880    11.7722 C             1 RES     \\n    1746 C           35.2449    38.9268    10.3750 C             1 RES     \\n    1747 C           35.2523    37.7346     9.6401 C             1 RES     \\n    1748 S           35.1827    37.7832     7.8523 S             1 RES     \\n    1749 C           35.3135    36.5044    10.3065 C             1 RES     \\n    1750 C           35.3678    36.4674    11.7039 C             1 RES     \\n    1751 H           35.2937    39.8097    12.3396 H             1 RES     \\n    1752 H           35.1976    39.8814     9.8664 H             1 RES     \\n    1753 H           35.3196    35.5789     9.7448 H             1 RES     \\n    1754 H           35.4154    35.5163    12.2183 H             1 RES     \\n    1755 C           35.1827    37.8329     6.0930 C             1 RES     \\n    1756 C           35.1212    39.0622     5.4287 C             1 RES     \\n    1757 C           35.0668    39.1010     4.0314 C             1 RES     \\n    1758 C           35.0743    37.9088     3.2965 C             1 RES     \\n    1759 S           35.0046    37.9574     1.5087 S             1 RES     \\n    1760 C           35.1355    36.6786     3.9630 C             1 RES     \\n    1761 C           35.1898    36.6415     5.3603 C             1 RES     \\n    1762 H           35.1157    39.9838     5.9961 H             1 RES     \\n    1763 H           35.0196    40.0555     3.5228 H             1 RES     \\n    1764 H           35.1416    35.7531     3.4012 H             1 RES     \\n    1765 H           35.2374    35.6905     5.8748 H             1 RES     \\n    1766 H           35.8947    37.1053    32.5608 H             1 RES     \\n    1767 H           35.0046    37.9882     0.4151 H             1 RES     \\n    1768 C           40.8947    42.1362    31.4672 C             1 RES     \\n    1769 C           40.8333    43.3654    30.8029 C             1 RES     \\n    1770 C           40.7789    43.4043    29.4057 C             1 RES     \\n    1771 C           40.7863    42.2121    28.6708 C             1 RES     \\n    1772 S           40.7167    42.2606    26.8829 S             1 RES     \\n    1773 C           40.8476    40.9819    29.3372 C             1 RES     \\n    1774 C           40.9019    40.9448    30.7345 C             1 RES     \\n    1775 H           40.8277    44.2871    31.3703 H             1 RES     \\n    1776 H           40.7317    44.3588    28.8970 H             1 RES     \\n    1777 H           40.8536    40.0564    28.7755 H             1 RES     \\n    1778 H           40.9494    39.9938    31.2490 H             1 RES     \\n    1779 C           40.7167    42.3103    25.1236 C             1 RES     \\n    1780 C           40.6552    43.5396    24.4594 C             1 RES     \\n    1781 C           40.6009    43.5785    23.0621 C             1 RES     \\n    1782 C           40.6083    42.3863    22.3272 C             1 RES     \\n    1783 S           40.5387    42.4348    20.5394 S             1 RES     \\n    1784 C           40.6696    41.1560    22.9937 C             1 RES     \\n    1785 C           40.7238    41.1190    24.3910 C             1 RES     \\n    1786 H           40.6497    44.4613    25.0267 H             1 RES     \\n    1787 H           40.5537    44.5330    22.5535 H             1 RES     \\n    1788 H           40.6756    40.2306    22.4319 H             1 RES     \\n    1789 H           40.7714    40.1679    24.9054 H             1 RES     \\n    1790 C           40.5387    42.4845    18.7801 C             1 RES     \\n    1791 C           40.4772    43.7138    18.1158 C             1 RES     \\n    1792 C           40.4229    43.7526    16.7185 C             1 RES     \\n    1793 C           40.4303    42.5605    15.9837 C             1 RES     \\n    1794 S           40.3607    42.6090    14.1958 S             1 RES     \\n    1795 C           40.4915    41.3302    16.6501 C             1 RES     \\n    1796 C           40.5458    41.2932    18.0474 C             1 RES     \\n    1797 H           40.4717    44.6355    18.6832 H             1 RES     \\n    1798 H           40.3756    44.7072    16.2099 H             1 RES     \\n    1799 H           40.4976    40.4047    16.0884 H             1 RES     \\n    1800 H           40.5934    40.3421    18.5619 H             1 RES     \\n    1801 C           40.3607    42.6587    12.4365 C             1 RES     \\n    1802 C           40.2992    43.8880    11.7722 C             1 RES     \\n    1803 C           40.2449    43.9268    10.3750 C             1 RES     \\n    1804 C           40.2523    42.7346     9.6401 C             1 RES     \\n    1805 S           40.1827    42.7832     7.8523 S             1 RES     \\n    1806 C           40.3135    41.5044    10.3065 C             1 RES     \\n    1807 C           40.3678    41.4674    11.7039 C             1 RES     \\n    1808 H           40.2937    44.8097    12.3396 H             1 RES     \\n    1809 H           40.1976    44.8814     9.8664 H             1 RES     \\n    1810 H           40.3196    40.5789     9.7448 H             1 RES     \\n    1811 H           40.4154    40.5163    12.2183 H             1 RES     \\n    1812 C           40.1827    42.8329     6.0930 C             1 RES     \\n    1813 C           40.1212    44.0622     5.4287 C             1 RES     \\n    1814 C           40.0668    44.1010     4.0314 C             1 RES     \\n    1815 C           40.0743    42.9088     3.2965 C             1 RES     \\n    1816 S           40.0046    42.9574     1.5087 S             1 RES     \\n    1817 C           40.1355    41.6786     3.9630 C             1 RES     \\n    1818 C           40.1898    41.6415     5.3603 C             1 RES     \\n    1819 H           40.1157    44.9838     5.9961 H             1 RES     \\n    1820 H           40.0196    45.0555     3.5228 H             1 RES     \\n    1821 H           40.1416    40.7531     3.4012 H             1 RES     \\n    1822 H           40.2374    40.6905     5.8748 H             1 RES     \\n    1823 H           40.8947    42.1053    32.5608 H             1 RES     \\n    1824 H           40.0046    42.9882     0.4151 H             1 RES     \\n@<TRIPOS>BOND\\n       1        1        2 1\\n       2        1        7 1\\n       3        1       56 1\\n       4        2        3 1\\n       5        2        8 1\\n       6        3        4 1\\n       7        3        9 1\\n       8        4        5 1\\n       9        4        6 1\\n      10        5       12 1\\n      11        6        7 1\\n      12        6       10 1\\n      13        7       11 1\\n      14       12       13 1\\n      15       12       18 1\\n      16       13       14 1\\n      17       13       19 1\\n      18       14       15 1\\n      19       14       20 1\\n      20       15       16 1\\n      21       15       17 1\\n      22       16       23 1\\n      23       17       18 1\\n      24       17       21 1\\n      25       18       22 1\\n      26       23       24 1\\n      27       23       29 1\\n      28       24       25 1\\n      29       24       30 1\\n      30       25       26 1\\n      31       25       31 1\\n      32       26       27 1\\n      33       26       28 1\\n      34       27       34 1\\n      35       28       29 1\\n      36       28       32 1\\n      37       29       33 1\\n      38       34       35 1\\n      39       34       40 1\\n      40       35       36 1\\n      41       35       41 1\\n      42       36       37 1\\n      43       36       42 1\\n      44       37       38 1\\n      45       37       39 1\\n      46       38       45 1\\n      47       39       40 1\\n      48       39       43 1\\n      49       40       44 1\\n      50       45       46 1\\n      51       45       51 1\\n      52       46       47 1\\n      53       46       52 1\\n      54       47       48 1\\n      55       47       53 1\\n      56       48       49 1\\n      57       48       50 1\\n      58       49       57 1\\n      59       50       51 1\\n      60       50       54 1\\n      61       51       55 1\\n      62       58       59 1\\n      63       58       64 1\\n      64       58      113 1\\n      65       59       60 1\\n      66       59       65 1\\n      67       60       61 1\\n      68       60       66 1\\n      69       61       62 1\\n      70       61       63 1\\n      71       62       69 1\\n      72       63       64 1\\n      73       63       67 1\\n      74       64       68 1\\n      75       69       70 1\\n      76       69       75 1\\n      77       70       71 1\\n      78       70       76 1\\n      79       71       72 1\\n      80       71       77 1\\n      81       72       73 1\\n      82       72       74 1\\n      83       73       80 1\\n      84       74       75 1\\n      85       74       78 1\\n      86       75       79 1\\n      87       80       81 1\\n      88       80       86 1\\n      89       81       82 1\\n      90       81       87 1\\n      91       82       83 1\\n      92       82       88 1\\n      93       83       84 1\\n      94       83       85 1\\n      95       84       91 1\\n      96       85       86 1\\n      97       85       89 1\\n      98       86       90 1\\n      99       91       92 1\\n     100       91       97 1\\n     101       92       93 1\\n     102       92       98 1\\n     103       93       94 1\\n     104       93       99 1\\n     105       94       95 1\\n     106       94       96 1\\n     107       95      102 1\\n     108       96       97 1\\n     109       96      100 1\\n     110       97      101 1\\n     111      102      103 1\\n     112      102      108 1\\n     113      103      104 1\\n     114      103      109 1\\n     115      104      105 1\\n     116      104      110 1\\n     117      105      106 1\\n     118      105      107 1\\n     119      106      114 1\\n     120      107      108 1\\n     121      107      111 1\\n     122      108      112 1\\n     123      115      116 1\\n     124      115      121 1\\n     125      115      170 1\\n     126      116      117 1\\n     127      116      122 1\\n     128      117      118 1\\n     129      117      123 1\\n     130      118      119 1\\n     131      118      120 1\\n     132      119      126 1\\n     133      120      121 1\\n     134      120      124 1\\n     135      121      125 1\\n     136      126      127 1\\n     137      126      132 1\\n     138      127      128 1\\n     139      127      133 1\\n     140      128      129 1\\n     141      128      134 1\\n     142      129      130 1\\n     143      129      131 1\\n     144      130      137 1\\n     145      131      132 1\\n     146      131      135 1\\n     147      132      136 1\\n     148      137      138 1\\n     149      137      143 1\\n     150      138      139 1\\n     151      138      144 1\\n     152      139      140 1\\n     153      139      145 1\\n     154      140      141 1\\n     155      140      142 1\\n     156      141      148 1\\n     157      142      143 1\\n     158      142      146 1\\n     159      143      147 1\\n     160      148      149 1\\n     161      148      154 1\\n     162      149      150 1\\n     163      149      155 1\\n     164      150      151 1\\n     165      150      156 1\\n     166      151      152 1\\n     167      151      153 1\\n     168      152      159 1\\n     169      153      154 1\\n     170      153      157 1\\n     171      154      158 1\\n     172      159      160 1\\n     173      159      165 1\\n     174      160      161 1\\n     175      160      166 1\\n     176      161      162 1\\n     177      161      167 1\\n     178      162      163 1\\n     179      162      164 1\\n     180      163      171 1\\n     181      164      165 1\\n     182      164      168 1\\n     183      165      169 1\\n     184      172      173 1\\n     185      172      178 1\\n     186      172      227 1\\n     187      173      174 1\\n     188      173      179 1\\n     189      174      175 1\\n     190      174      180 1\\n     191      175      176 1\\n     192      175      177 1\\n     193      176      183 1\\n     194      177      178 1\\n     195      177      181 1\\n     196      178      182 1\\n     197      183      184 1\\n     198      183      189 1\\n     199      184      185 1\\n     200      184      190 1\\n     201      185      186 1\\n     202      185      191 1\\n     203      186      187 1\\n     204      186      188 1\\n     205      187      194 1\\n     206      188      189 1\\n     207      188      192 1\\n     208      189      193 1\\n     209      194      195 1\\n     210      194      200 1\\n     211      195      196 1\\n     212      195      201 1\\n     213      196      197 1\\n     214      196      202 1\\n     215      197      198 1\\n     216      197      199 1\\n     217      198      205 1\\n     218      199      200 1\\n     219      199      203 1\\n     220      200      204 1\\n     221      205      206 1\\n     222      205      211 1\\n     223      206      207 1\\n     224      206      212 1\\n     225      207      208 1\\n     226      207      213 1\\n     227      208      209 1\\n     228      208      210 1\\n     229      209      216 1\\n     230      210      211 1\\n     231      210      214 1\\n     232      211      215 1\\n     233      216      217 1\\n     234      216      222 1\\n     235      217      218 1\\n     236      217      223 1\\n     237      218      219 1\\n     238      218      224 1\\n     239      219      220 1\\n     240      219      221 1\\n     241      220      228 1\\n     242      221      222 1\\n     243      221      225 1\\n     244      222      226 1\\n     245      229      230 1\\n     246      229      235 1\\n     247      229      284 1\\n     248      230      231 1\\n     249      230      236 1\\n     250      231      232 1\\n     251      231      237 1\\n     252      232      233 1\\n     253      232      234 1\\n     254      233      240 1\\n     255      234      235 1\\n     256      234      238 1\\n     257      235      239 1\\n     258      240      241 1\\n     259      240      246 1\\n     260      241      242 1\\n     261      241      247 1\\n     262      242      243 1\\n     263      242      248 1\\n     264      243      244 1\\n     265      243      245 1\\n     266      244      251 1\\n     267      245      246 1\\n     268      245      249 1\\n     269      246      250 1\\n     270      251      252 1\\n     271      251      257 1\\n     272      252      253 1\\n     273      252      258 1\\n     274      253      254 1\\n     275      253      259 1\\n     276      254      255 1\\n     277      254      256 1\\n     278      255      262 1\\n     279      256      257 1\\n     280      256      260 1\\n     281      257      261 1\\n     282      262      263 1\\n     283      262      268 1\\n     284      263      264 1\\n     285      263      269 1\\n     286      264      265 1\\n     287      264      270 1\\n     288      265      266 1\\n     289      265      267 1\\n     290      266      273 1\\n     291      267      268 1\\n     292      267      271 1\\n     293      268      272 1\\n     294      273      274 1\\n     295      273      279 1\\n     296      274      275 1\\n     297      274      280 1\\n     298      275      276 1\\n     299      275      281 1\\n     300      276      277 1\\n     301      276      278 1\\n     302      277      285 1\\n     303      278      279 1\\n     304      278      282 1\\n     305      279      283 1\\n     306      286      287 1\\n     307      286      292 1\\n     308      286      341 1\\n     309      287      288 1\\n     310      287      293 1\\n     311      288      289 1\\n     312      288      294 1\\n     313      289      290 1\\n     314      289      291 1\\n     315      290      297 1\\n     316      291      292 1\\n     317      291      295 1\\n     318      292      296 1\\n     319      297      298 1\\n     320      297      303 1\\n     321      298      299 1\\n     322      298      304 1\\n     323      299      300 1\\n     324      299      305 1\\n     325      300      301 1\\n     326      300      302 1\\n     327      301      308 1\\n     328      302      303 1\\n     329      302      306 1\\n     330      303      307 1\\n     331      308      309 1\\n     332      308      314 1\\n     333      309      310 1\\n     334      309      315 1\\n     335      310      311 1\\n     336      310      316 1\\n     337      311      312 1\\n     338      311      313 1\\n     339      312      319 1\\n     340      313      314 1\\n     341      313      317 1\\n     342      314      318 1\\n     343      319      320 1\\n     344      319      325 1\\n     345      320      321 1\\n     346      320      326 1\\n     347      321      322 1\\n     348      321      327 1\\n     349      322      323 1\\n     350      322      324 1\\n     351      323      330 1\\n     352      324      325 1\\n     353      324      328 1\\n     354      325      329 1\\n     355      330      331 1\\n     356      330      336 1\\n     357      331      332 1\\n     358      331      337 1\\n     359      332      333 1\\n     360      332      338 1\\n     361      333      334 1\\n     362      333      335 1\\n     363      334      342 1\\n     364      335      336 1\\n     365      335      339 1\\n     366      336      340 1\\n     367      343      344 1\\n     368      343      349 1\\n     369      343      398 1\\n     370      344      345 1\\n     371      344      350 1\\n     372      345      346 1\\n     373      345      351 1\\n     374      346      347 1\\n     375      346      348 1\\n     376      347      354 1\\n     377      348      349 1\\n     378      348      352 1\\n     379      349      353 1\\n     380      354      355 1\\n     381      354      360 1\\n     382      355      356 1\\n     383      355      361 1\\n     384      356      357 1\\n     385      356      362 1\\n     386      357      358 1\\n     387      357      359 1\\n     388      358      365 1\\n     389      359      360 1\\n     390      359      363 1\\n     391      360      364 1\\n     392      365      366 1\\n     393      365      371 1\\n     394      366      367 1\\n     395      366      372 1\\n     396      367      368 1\\n     397      367      373 1\\n     398      368      369 1\\n     399      368      370 1\\n     400      369      376 1\\n     401      370      371 1\\n     402      370      374 1\\n     403      371      375 1\\n     404      376      377 1\\n     405      376      382 1\\n     406      377      378 1\\n     407      377      383 1\\n     408      378      379 1\\n     409      378      384 1\\n     410      379      380 1\\n     411      379      381 1\\n     412      380      387 1\\n     413      381      382 1\\n     414      381      385 1\\n     415      382      386 1\\n     416      387      388 1\\n     417      387      393 1\\n     418      388      389 1\\n     419      388      394 1\\n     420      389      390 1\\n     421      389      395 1\\n     422      390      391 1\\n     423      390      392 1\\n     424      391      399 1\\n     425      392      393 1\\n     426      392      396 1\\n     427      393      397 1\\n     428      400      401 1\\n     429      400      406 1\\n     430      400      455 1\\n     431      401      402 1\\n     432      401      407 1\\n     433      402      403 1\\n     434      402      408 1\\n     435      403      404 1\\n     436      403      405 1\\n     437      404      411 1\\n     438      405      406 1\\n     439      405      409 1\\n     440      406      410 1\\n     441      411      412 1\\n     442      411      417 1\\n     443      412      413 1\\n     444      412      418 1\\n     445      413      414 1\\n     446      413      419 1\\n     447      414      415 1\\n     448      414      416 1\\n     449      415      422 1\\n     450      416      417 1\\n     451      416      420 1\\n     452      417      421 1\\n     453      422      423 1\\n     454      422      428 1\\n     455      423      424 1\\n     456      423      429 1\\n     457      424      425 1\\n     458      424      430 1\\n     459      425      426 1\\n     460      425      427 1\\n     461      426      433 1\\n     462      427      428 1\\n     463      427      431 1\\n     464      428      432 1\\n     465      433      434 1\\n     466      433      439 1\\n     467      434      435 1\\n     468      434      440 1\\n     469      435      436 1\\n     470      435      441 1\\n     471      436      437 1\\n     472      436      438 1\\n     473      437      444 1\\n     474      438      439 1\\n     475      438      442 1\\n     476      439      443 1\\n     477      444      445 1\\n     478      444      450 1\\n     479      445      446 1\\n     480      445      451 1\\n     481      446      447 1\\n     482      446      452 1\\n     483      447      448 1\\n     484      447      449 1\\n     485      448      456 1\\n     486      449      450 1\\n     487      449      453 1\\n     488      450      454 1\\n     489      457      458 1\\n     490      457      463 1\\n     491      457      512 1\\n     492      458      459 1\\n     493      458      464 1\\n     494      459      460 1\\n     495      459      465 1\\n     496      460      461 1\\n     497      460      462 1\\n     498      461      468 1\\n     499      462      463 1\\n     500      462      466 1\\n     501      463      467 1\\n     502      468      469 1\\n     503      468      474 1\\n     504      469      470 1\\n     505      469      475 1\\n     506      470      471 1\\n     507      470      476 1\\n     508      471      472 1\\n     509      471      473 1\\n     510      472      479 1\\n     511      473      474 1\\n     512      473      477 1\\n     513      474      478 1\\n     514      479      480 1\\n     515      479      485 1\\n     516      480      481 1\\n     517      480      486 1\\n     518      481      482 1\\n     519      481      487 1\\n     520      482      483 1\\n     521      482      484 1\\n     522      483      490 1\\n     523      484      485 1\\n     524      484      488 1\\n     525      485      489 1\\n     526      490      491 1\\n     527      490      496 1\\n     528      491      492 1\\n     529      491      497 1\\n     530      492      493 1\\n     531      492      498 1\\n     532      493      494 1\\n     533      493      495 1\\n     534      494      501 1\\n     535      495      496 1\\n     536      495      499 1\\n     537      496      500 1\\n     538      501      502 1\\n     539      501      507 1\\n     540      502      503 1\\n     541      502      508 1\\n     542      503      504 1\\n     543      503      509 1\\n     544      504      505 1\\n     545      504      506 1\\n     546      505      513 1\\n     547      506      507 1\\n     548      506      510 1\\n     549      507      511 1\\n     550      514      515 1\\n     551      514      520 1\\n     552      514      569 1\\n     553      515      516 1\\n     554      515      521 1\\n     555      516      517 1\\n     556      516      522 1\\n     557      517      518 1\\n     558      517      519 1\\n     559      518      525 1\\n     560      519      520 1\\n     561      519      523 1\\n     562      520      524 1\\n     563      525      526 1\\n     564      525      531 1\\n     565      526      527 1\\n     566      526      532 1\\n     567      527      528 1\\n     568      527      533 1\\n     569      528      529 1\\n     570      528      530 1\\n     571      529      536 1\\n     572      530      531 1\\n     573      530      534 1\\n     574      531      535 1\\n     575      536      537 1\\n     576      536      542 1\\n     577      537      538 1\\n     578      537      543 1\\n     579      538      539 1\\n     580      538      544 1\\n     581      539      540 1\\n     582      539      541 1\\n     583      540      547 1\\n     584      541      542 1\\n     585      541      545 1\\n     586      542      546 1\\n     587      547      548 1\\n     588      547      553 1\\n     589      548      549 1\\n     590      548      554 1\\n     591      549      550 1\\n     592      549      555 1\\n     593      550      551 1\\n     594      550      552 1\\n     595      551      558 1\\n     596      552      553 1\\n     597      552      556 1\\n     598      553      557 1\\n     599      558      559 1\\n     600      558      564 1\\n     601      559      560 1\\n     602      559      565 1\\n     603      560      561 1\\n     604      560      566 1\\n     605      561      562 1\\n     606      561      563 1\\n     607      562      570 1\\n     608      563      564 1\\n     609      563      567 1\\n     610      564      568 1\\n     611      571      572 1\\n     612      571      577 1\\n     613      571      626 1\\n     614      572      573 1\\n     615      572      578 1\\n     616      573      574 1\\n     617      573      579 1\\n     618      574      575 1\\n     619      574      576 1\\n     620      575      582 1\\n     621      576      577 1\\n     622      576      580 1\\n     623      577      581 1\\n     624      582      583 1\\n     625      582      588 1\\n     626      583      584 1\\n     627      583      589 1\\n     628      584      585 1\\n     629      584      590 1\\n     630      585      586 1\\n     631      585      587 1\\n     632      586      593 1\\n     633      587      588 1\\n     634      587      591 1\\n     635      588      592 1\\n     636      593      594 1\\n     637      593      599 1\\n     638      594      595 1\\n     639      594      600 1\\n     640      595      596 1\\n     641      595      601 1\\n     642      596      597 1\\n     643      596      598 1\\n     644      597      604 1\\n     645      598      599 1\\n     646      598      602 1\\n     647      599      603 1\\n     648      604      605 1\\n     649      604      610 1\\n     650      605      606 1\\n     651      605      611 1\\n     652      606      607 1\\n     653      606      612 1\\n     654      607      608 1\\n     655      607      609 1\\n     656      608      615 1\\n     657      609      610 1\\n     658      609      613 1\\n     659      610      614 1\\n     660      615      616 1\\n     661      615      621 1\\n     662      616      617 1\\n     663      616      622 1\\n     664      617      618 1\\n     665      617      623 1\\n     666      618      619 1\\n     667      618      620 1\\n     668      619      627 1\\n     669      620      621 1\\n     670      620      624 1\\n     671      621      625 1\\n     672      628      629 1\\n     673      628      634 1\\n     674      628      683 1\\n     675      629      630 1\\n     676      629      635 1\\n     677      630      631 1\\n     678      630      636 1\\n     679      631      632 1\\n     680      631      633 1\\n     681      632      639 1\\n     682      633      634 1\\n     683      633      637 1\\n     684      634      638 1\\n     685      639      640 1\\n     686      639      645 1\\n     687      640      641 1\\n     688      640      646 1\\n     689      641      642 1\\n     690      641      647 1\\n     691      642      643 1\\n     692      642      644 1\\n     693      643      650 1\\n     694      644      645 1\\n     695      644      648 1\\n     696      645      649 1\\n     697      650      651 1\\n     698      650      656 1\\n     699      651      652 1\\n     700      651      657 1\\n     701      652      653 1\\n     702      652      658 1\\n     703      653      654 1\\n     704      653      655 1\\n     705      654      661 1\\n     706      655      656 1\\n     707      655      659 1\\n     708      656      660 1\\n     709      661      662 1\\n     710      661      667 1\\n     711      662      663 1\\n     712      662      668 1\\n     713      663      664 1\\n     714      663      669 1\\n     715      664      665 1\\n     716      664      666 1\\n     717      665      672 1\\n     718      666      667 1\\n     719      666      670 1\\n     720      667      671 1\\n     721      672      673 1\\n     722      672      678 1\\n     723      673      674 1\\n     724      673      679 1\\n     725      674      675 1\\n     726      674      680 1\\n     727      675      676 1\\n     728      675      677 1\\n     729      676      684 1\\n     730      677      678 1\\n     731      677      681 1\\n     732      678      682 1\\n     733      685      686 1\\n     734      685      691 1\\n     735      685      740 1\\n     736      686      687 1\\n     737      686      692 1\\n     738      687      688 1\\n     739      687      693 1\\n     740      688      689 1\\n     741      688      690 1\\n     742      689      696 1\\n     743      690      691 1\\n     744      690      694 1\\n     745      691      695 1\\n     746      696      697 1\\n     747      696      702 1\\n     748      697      698 1\\n     749      697      703 1\\n     750      698      699 1\\n     751      698      704 1\\n     752      699      700 1\\n     753      699      701 1\\n     754      700      707 1\\n     755      701      702 1\\n     756      701      705 1\\n     757      702      706 1\\n     758      707      708 1\\n     759      707      713 1\\n     760      708      709 1\\n     761      708      714 1\\n     762      709      710 1\\n     763      709      715 1\\n     764      710      711 1\\n     765      710      712 1\\n     766      711      718 1\\n     767      712      713 1\\n     768      712      716 1\\n     769      713      717 1\\n     770      718      719 1\\n     771      718      724 1\\n     772      719      720 1\\n     773      719      725 1\\n     774      720      721 1\\n     775      720      726 1\\n     776      721      722 1\\n     777      721      723 1\\n     778      722      729 1\\n     779      723      724 1\\n     780      723      727 1\\n     781      724      728 1\\n     782      729      730 1\\n     783      729      735 1\\n     784      730      731 1\\n     785      730      736 1\\n     786      731      732 1\\n     787      731      737 1\\n     788      732      733 1\\n     789      732      734 1\\n     790      733      741 1\\n     791      734      735 1\\n     792      734      738 1\\n     793      735      739 1\\n     794      742      743 1\\n     795      742      748 1\\n     796      742      797 1\\n     797      743      744 1\\n     798      743      749 1\\n     799      744      745 1\\n     800      744      750 1\\n     801      745      746 1\\n     802      745      747 1\\n     803      746      753 1\\n     804      747      748 1\\n     805      747      751 1\\n     806      748      752 1\\n     807      753      754 1\\n     808      753      759 1\\n     809      754      755 1\\n     810      754      760 1\\n     811      755      756 1\\n     812      755      761 1\\n     813      756      757 1\\n     814      756      758 1\\n     815      757      764 1\\n     816      758      759 1\\n     817      758      762 1\\n     818      759      763 1\\n     819      764      765 1\\n     820      764      770 1\\n     821      765      766 1\\n     822      765      771 1\\n     823      766      767 1\\n     824      766      772 1\\n     825      767      768 1\\n     826      767      769 1\\n     827      768      775 1\\n     828      769      770 1\\n     829      769      773 1\\n     830      770      774 1\\n     831      775      776 1\\n     832      775      781 1\\n     833      776      777 1\\n     834      776      782 1\\n     835      777      778 1\\n     836      777      783 1\\n     837      778      779 1\\n     838      778      780 1\\n     839      779      786 1\\n     840      780      781 1\\n     841      780      784 1\\n     842      781      785 1\\n     843      786      787 1\\n     844      786      792 1\\n     845      787      788 1\\n     846      787      793 1\\n     847      788      789 1\\n     848      788      794 1\\n     849      789      790 1\\n     850      789      791 1\\n     851      790      798 1\\n     852      791      792 1\\n     853      791      795 1\\n     854      792      796 1\\n     855      799      800 1\\n     856      799      805 1\\n     857      799      854 1\\n     858      800      801 1\\n     859      800      806 1\\n     860      801      802 1\\n     861      801      807 1\\n     862      802      803 1\\n     863      802      804 1\\n     864      803      810 1\\n     865      804      805 1\\n     866      804      808 1\\n     867      805      809 1\\n     868      810      811 1\\n     869      810      816 1\\n     870      811      812 1\\n     871      811      817 1\\n     872      812      813 1\\n     873      812      818 1\\n     874      813      814 1\\n     875      813      815 1\\n     876      814      821 1\\n     877      815      816 1\\n     878      815      819 1\\n     879      816      820 1\\n     880      821      822 1\\n     881      821      827 1\\n     882      822      823 1\\n     883      822      828 1\\n     884      823      824 1\\n     885      823      829 1\\n     886      824      825 1\\n     887      824      826 1\\n     888      825      832 1\\n     889      826      827 1\\n     890      826      830 1\\n     891      827      831 1\\n     892      832      833 1\\n     893      832      838 1\\n     894      833      834 1\\n     895      833      839 1\\n     896      834      835 1\\n     897      834      840 1\\n     898      835      836 1\\n     899      835      837 1\\n     900      836      843 1\\n     901      837      838 1\\n     902      837      841 1\\n     903      838      842 1\\n     904      843      844 1\\n     905      843      849 1\\n     906      844      845 1\\n     907      844      850 1\\n     908      845      846 1\\n     909      845      851 1\\n     910      846      847 1\\n     911      846      848 1\\n     912      847      855 1\\n     913      848      849 1\\n     914      848      852 1\\n     915      849      853 1\\n     916      856      857 1\\n     917      856      862 1\\n     918      856      911 1\\n     919      857      858 1\\n     920      857      863 1\\n     921      858      859 1\\n     922      858      864 1\\n     923      859      860 1\\n     924      859      861 1\\n     925      860      867 1\\n     926      861      862 1\\n     927      861      865 1\\n     928      862      866 1\\n     929      867      868 1\\n     930      867      873 1\\n     931      868      869 1\\n     932      868      874 1\\n     933      869      870 1\\n     934      869      875 1\\n     935      870      871 1\\n     936      870      872 1\\n     937      871      878 1\\n     938      872      873 1\\n     939      872      876 1\\n     940      873      877 1\\n     941      878      879 1\\n     942      878      884 1\\n     943      879      880 1\\n     944      879      885 1\\n     945      880      881 1\\n     946      880      886 1\\n     947      881      882 1\\n     948      881      883 1\\n     949      882      889 1\\n     950      883      884 1\\n     951      883      887 1\\n     952      884      888 1\\n     953      889      890 1\\n     954      889      895 1\\n     955      890      891 1\\n     956      890      896 1\\n     957      891      892 1\\n     958      891      897 1\\n     959      892      893 1\\n     960      892      894 1\\n     961      893      900 1\\n     962      894      895 1\\n     963      894      898 1\\n     964      895      899 1\\n     965      900      901 1\\n     966      900      906 1\\n     967      901      902 1\\n     968      901      907 1\\n     969      902      903 1\\n     970      902      908 1\\n     971      903      904 1\\n     972      903      905 1\\n     973      904      912 1\\n     974      905      906 1\\n     975      905      909 1\\n     976      906      910 1\\n     977      913      914 1\\n     978      913      919 1\\n     979      913      968 1\\n     980      914      915 1\\n     981      914      920 1\\n     982      915      916 1\\n     983      915      921 1\\n     984      916      917 1\\n     985      916      918 1\\n     986      917      924 1\\n     987      918      919 1\\n     988      918      922 1\\n     989      919      923 1\\n     990      924      925 1\\n     991      924      930 1\\n     992      925      926 1\\n     993      925      931 1\\n     994      926      927 1\\n     995      926      932 1\\n     996      927      928 1\\n     997      927      929 1\\n     998      928      935 1\\n     999      929      930 1\\n    1000      929      933 1\\n    1001      930      934 1\\n    1002      935      936 1\\n    1003      935      941 1\\n    1004      936      937 1\\n    1005      936      942 1\\n    1006      937      938 1\\n    1007      937      943 1\\n    1008      938      939 1\\n    1009      938      940 1\\n    1010      939      946 1\\n    1011      940      941 1\\n    1012      940      944 1\\n    1013      941      945 1\\n    1014      946      947 1\\n    1015      946      952 1\\n    1016      947      948 1\\n    1017      947      953 1\\n    1018      948      949 1\\n    1019      948      954 1\\n    1020      949      950 1\\n    1021      949      951 1\\n    1022      950      957 1\\n    1023      951      952 1\\n    1024      951      955 1\\n    1025      952      956 1\\n    1026      957      958 1\\n    1027      957      963 1\\n    1028      958      959 1\\n    1029      958      964 1\\n    1030      959      960 1\\n    1031      959      965 1\\n    1032      960      961 1\\n    1033      960      962 1\\n    1034      961      969 1\\n    1035      962      963 1\\n    1036      962      966 1\\n    1037      963      967 1\\n    1038      970      971 1\\n    1039      970      976 1\\n    1040      970     1025 1\\n    1041      971      972 1\\n    1042      971      977 1\\n    1043      972      973 1\\n    1044      972      978 1\\n    1045      973      974 1\\n    1046      973      975 1\\n    1047      974      981 1\\n    1048      975      976 1\\n    1049      975      979 1\\n    1050      976      980 1\\n    1051      981      982 1\\n    1052      981      987 1\\n    1053      982      983 1\\n    1054      982      988 1\\n    1055      983      984 1\\n    1056      983      989 1\\n    1057      984      985 1\\n    1058      984      986 1\\n    1059      985      992 1\\n    1060      986      987 1\\n    1061      986      990 1\\n    1062      987      991 1\\n    1063      992      993 1\\n    1064      992      998 1\\n    1065      993      994 1\\n    1066      993      999 1\\n    1067      994      995 1\\n    1068      994     1000 1\\n    1069      995      996 1\\n    1070      995      997 1\\n    1071      996     1003 1\\n    1072      997      998 1\\n    1073      997     1001 1\\n    1074      998     1002 1\\n    1075     1003     1004 1\\n    1076     1003     1009 1\\n    1077     1004     1005 1\\n    1078     1004     1010 1\\n    1079     1005     1006 1\\n    1080     1005     1011 1\\n    1081     1006     1007 1\\n    1082     1006     1008 1\\n    1083     1007     1014 1\\n    1084     1008     1009 1\\n    1085     1008     1012 1\\n    1086     1009     1013 1\\n    1087     1014     1015 1\\n    1088     1014     1020 1\\n    1089     1015     1016 1\\n    1090     1015     1021 1\\n    1091     1016     1017 1\\n    1092     1016     1022 1\\n    1093     1017     1018 1\\n    1094     1017     1019 1\\n    1095     1018     1026 1\\n    1096     1019     1020 1\\n    1097     1019     1023 1\\n    1098     1020     1024 1\\n    1099     1027     1028 1\\n    1100     1027     1033 1\\n    1101     1027     1082 1\\n    1102     1028     1029 1\\n    1103     1028     1034 1\\n    1104     1029     1030 1\\n    1105     1029     1035 1\\n    1106     1030     1031 1\\n    1107     1030     1032 1\\n    1108     1031     1038 1\\n    1109     1032     1033 1\\n    1110     1032     1036 1\\n    1111     1033     1037 1\\n    1112     1038     1039 1\\n    1113     1038     1044 1\\n    1114     1039     1040 1\\n    1115     1039     1045 1\\n    1116     1040     1041 1\\n    1117     1040     1046 1\\n    1118     1041     1042 1\\n    1119     1041     1043 1\\n    1120     1042     1049 1\\n    1121     1043     1044 1\\n    1122     1043     1047 1\\n    1123     1044     1048 1\\n    1124     1049     1050 1\\n    1125     1049     1055 1\\n    1126     1050     1051 1\\n    1127     1050     1056 1\\n    1128     1051     1052 1\\n    1129     1051     1057 1\\n    1130     1052     1053 1\\n    1131     1052     1054 1\\n    1132     1053     1060 1\\n    1133     1054     1055 1\\n    1134     1054     1058 1\\n    1135     1055     1059 1\\n    1136     1060     1061 1\\n    1137     1060     1066 1\\n    1138     1061     1062 1\\n    1139     1061     1067 1\\n    1140     1062     1063 1\\n    1141     1062     1068 1\\n    1142     1063     1064 1\\n    1143     1063     1065 1\\n    1144     1064     1071 1\\n    1145     1065     1066 1\\n    1146     1065     1069 1\\n    1147     1066     1070 1\\n    1148     1071     1072 1\\n    1149     1071     1077 1\\n    1150     1072     1073 1\\n    1151     1072     1078 1\\n    1152     1073     1074 1\\n    1153     1073     1079 1\\n    1154     1074     1075 1\\n    1155     1074     1076 1\\n    1156     1075     1083 1\\n    1157     1076     1077 1\\n    1158     1076     1080 1\\n    1159     1077     1081 1\\n    1160     1084     1085 1\\n    1161     1084     1090 1\\n    1162     1084     1139 1\\n    1163     1085     1086 1\\n    1164     1085     1091 1\\n    1165     1086     1087 1\\n    1166     1086     1092 1\\n    1167     1087     1088 1\\n    1168     1087     1089 1\\n    1169     1088     1095 1\\n    1170     1089     1090 1\\n    1171     1089     1093 1\\n    1172     1090     1094 1\\n    1173     1095     1096 1\\n    1174     1095     1101 1\\n    1175     1096     1097 1\\n    1176     1096     1102 1\\n    1177     1097     1098 1\\n    1178     1097     1103 1\\n    1179     1098     1099 1\\n    1180     1098     1100 1\\n    1181     1099     1106 1\\n    1182     1100     1101 1\\n    1183     1100     1104 1\\n    1184     1101     1105 1\\n    1185     1106     1107 1\\n    1186     1106     1112 1\\n    1187     1107     1108 1\\n    1188     1107     1113 1\\n    1189     1108     1109 1\\n    1190     1108     1114 1\\n    1191     1109     1110 1\\n    1192     1109     1111 1\\n    1193     1110     1117 1\\n    1194     1111     1112 1\\n    1195     1111     1115 1\\n    1196     1112     1116 1\\n    1197     1117     1118 1\\n    1198     1117     1123 1\\n    1199     1118     1119 1\\n    1200     1118     1124 1\\n    1201     1119     1120 1\\n    1202     1119     1125 1\\n    1203     1120     1121 1\\n    1204     1120     1122 1\\n    1205     1121     1128 1\\n    1206     1122     1123 1\\n    1207     1122     1126 1\\n    1208     1123     1127 1\\n    1209     1128     1129 1\\n    1210     1128     1134 1\\n    1211     1129     1130 1\\n    1212     1129     1135 1\\n    1213     1130     1131 1\\n    1214     1130     1136 1\\n    1215     1131     1132 1\\n    1216     1131     1133 1\\n    1217     1132     1140 1\\n    1218     1133     1134 1\\n    1219     1133     1137 1\\n    1220     1134     1138 1\\n    1221     1141     1142 1\\n    1222     1141     1147 1\\n    1223     1141     1196 1\\n    1224     1142     1143 1\\n    1225     1142     1148 1\\n    1226     1143     1144 1\\n    1227     1143     1149 1\\n    1228     1144     1145 1\\n    1229     1144     1146 1\\n    1230     1145     1152 1\\n    1231     1146     1147 1\\n    1232     1146     1150 1\\n    1233     1147     1151 1\\n    1234     1152     1153 1\\n    1235     1152     1158 1\\n    1236     1153     1154 1\\n    1237     1153     1159 1\\n    1238     1154     1155 1\\n    1239     1154     1160 1\\n    1240     1155     1156 1\\n    1241     1155     1157 1\\n    1242     1156     1163 1\\n    1243     1157     1158 1\\n    1244     1157     1161 1\\n    1245     1158     1162 1\\n    1246     1163     1164 1\\n    1247     1163     1169 1\\n    1248     1164     1165 1\\n    1249     1164     1170 1\\n    1250     1165     1166 1\\n    1251     1165     1171 1\\n    1252     1166     1167 1\\n    1253     1166     1168 1\\n    1254     1167     1174 1\\n    1255     1168     1169 1\\n    1256     1168     1172 1\\n    1257     1169     1173 1\\n    1258     1174     1175 1\\n    1259     1174     1180 1\\n    1260     1175     1176 1\\n    1261     1175     1181 1\\n    1262     1176     1177 1\\n    1263     1176     1182 1\\n    1264     1177     1178 1\\n    1265     1177     1179 1\\n    1266     1178     1185 1\\n    1267     1179     1180 1\\n    1268     1179     1183 1\\n    1269     1180     1184 1\\n    1270     1185     1186 1\\n    1271     1185     1191 1\\n    1272     1186     1187 1\\n    1273     1186     1192 1\\n    1274     1187     1188 1\\n    1275     1187     1193 1\\n    1276     1188     1189 1\\n    1277     1188     1190 1\\n    1278     1189     1197 1\\n    1279     1190     1191 1\\n    1280     1190     1194 1\\n    1281     1191     1195 1\\n    1282     1198     1199 1\\n    1283     1198     1204 1\\n    1284     1198     1253 1\\n    1285     1199     1200 1\\n    1286     1199     1205 1\\n    1287     1200     1201 1\\n    1288     1200     1206 1\\n    1289     1201     1202 1\\n    1290     1201     1203 1\\n    1291     1202     1209 1\\n    1292     1203     1204 1\\n    1293     1203     1207 1\\n    1294     1204     1208 1\\n    1295     1209     1210 1\\n    1296     1209     1215 1\\n    1297     1210     1211 1\\n    1298     1210     1216 1\\n    1299     1211     1212 1\\n    1300     1211     1217 1\\n    1301     1212     1213 1\\n    1302     1212     1214 1\\n    1303     1213     1220 1\\n    1304     1214     1215 1\\n    1305     1214     1218 1\\n    1306     1215     1219 1\\n    1307     1220     1221 1\\n    1308     1220     1226 1\\n    1309     1221     1222 1\\n    1310     1221     1227 1\\n    1311     1222     1223 1\\n    1312     1222     1228 1\\n    1313     1223     1224 1\\n    1314     1223     1225 1\\n    1315     1224     1231 1\\n    1316     1225     1226 1\\n    1317     1225     1229 1\\n    1318     1226     1230 1\\n    1319     1231     1232 1\\n    1320     1231     1237 1\\n    1321     1232     1233 1\\n    1322     1232     1238 1\\n    1323     1233     1234 1\\n    1324     1233     1239 1\\n    1325     1234     1235 1\\n    1326     1234     1236 1\\n    1327     1235     1242 1\\n    1328     1236     1237 1\\n    1329     1236     1240 1\\n    1330     1237     1241 1\\n    1331     1242     1243 1\\n    1332     1242     1248 1\\n    1333     1243     1244 1\\n    1334     1243     1249 1\\n    1335     1244     1245 1\\n    1336     1244     1250 1\\n    1337     1245     1246 1\\n    1338     1245     1247 1\\n    1339     1246     1254 1\\n    1340     1247     1248 1\\n    1341     1247     1251 1\\n    1342     1248     1252 1\\n    1343     1255     1256 1\\n    1344     1255     1261 1\\n    1345     1255     1310 1\\n    1346     1256     1257 1\\n    1347     1256     1262 1\\n    1348     1257     1258 1\\n    1349     1257     1263 1\\n    1350     1258     1259 1\\n    1351     1258     1260 1\\n    1352     1259     1266 1\\n    1353     1260     1261 1\\n    1354     1260     1264 1\\n    1355     1261     1265 1\\n    1356     1266     1267 1\\n    1357     1266     1272 1\\n    1358     1267     1268 1\\n    1359     1267     1273 1\\n    1360     1268     1269 1\\n    1361     1268     1274 1\\n    1362     1269     1270 1\\n    1363     1269     1271 1\\n    1364     1270     1277 1\\n    1365     1271     1272 1\\n    1366     1271     1275 1\\n    1367     1272     1276 1\\n    1368     1277     1278 1\\n    1369     1277     1283 1\\n    1370     1278     1279 1\\n    1371     1278     1284 1\\n    1372     1279     1280 1\\n    1373     1279     1285 1\\n    1374     1280     1281 1\\n    1375     1280     1282 1\\n    1376     1281     1288 1\\n    1377     1282     1283 1\\n    1378     1282     1286 1\\n    1379     1283     1287 1\\n    1380     1288     1289 1\\n    1381     1288     1294 1\\n    1382     1289     1290 1\\n    1383     1289     1295 1\\n    1384     1290     1291 1\\n    1385     1290     1296 1\\n    1386     1291     1292 1\\n    1387     1291     1293 1\\n    1388     1292     1299 1\\n    1389     1293     1294 1\\n    1390     1293     1297 1\\n    1391     1294     1298 1\\n    1392     1299     1300 1\\n    1393     1299     1305 1\\n    1394     1300     1301 1\\n    1395     1300     1306 1\\n    1396     1301     1302 1\\n    1397     1301     1307 1\\n    1398     1302     1303 1\\n    1399     1302     1304 1\\n    1400     1303     1311 1\\n    1401     1304     1305 1\\n    1402     1304     1308 1\\n    1403     1305     1309 1\\n    1404     1312     1313 1\\n    1405     1312     1318 1\\n    1406     1312     1367 1\\n    1407     1313     1314 1\\n    1408     1313     1319 1\\n    1409     1314     1315 1\\n    1410     1314     1320 1\\n    1411     1315     1316 1\\n    1412     1315     1317 1\\n    1413     1316     1323 1\\n    1414     1317     1318 1\\n    1415     1317     1321 1\\n    1416     1318     1322 1\\n    1417     1323     1324 1\\n    1418     1323     1329 1\\n    1419     1324     1325 1\\n    1420     1324     1330 1\\n    1421     1325     1326 1\\n    1422     1325     1331 1\\n    1423     1326     1327 1\\n    1424     1326     1328 1\\n    1425     1327     1334 1\\n    1426     1328     1329 1\\n    1427     1328     1332 1\\n    1428     1329     1333 1\\n    1429     1334     1335 1\\n    1430     1334     1340 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1\\n    1947     1815     1816 1\\n    1948     1815     1817 1\\n    1949     1816     1824 1\\n    1950     1817     1818 1\\n    1951     1817     1821 1\\n    1952     1818     1822 1\\n@<TRIPOS>SUBSTRUCTURE\\n       1 RES             1 RESIDUE    0 **** ROOT      0\\n\",\"mol2\");\n",
       "\tviewer_17056072821786847.setStyle({\"stick\": {\"radius\": 0.2, \"color\": \"grey\"}, \"sphere\": {\"scale\": 0.3, \"colorscheme\": {}}});\n",
       "\tviewer_17056072821786847.zoomTo();\n",
       "viewer_17056072821786847.render();\n",
       "});\n",
       "</script>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "text/plain": [
       "<py3Dmol.view at 0x70b95cfbc6d0>"
      ]
     },
     "execution_count": 12,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "lattice.system.visualize()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {
    "collapsed": false,
    "jupyter": {
     "outputs_hidden": false
    }
   },
   "source": [
    "Note: Both `Pack` and `Lattice` classes are subclasses of the `System` class. The base `System` class is designed as an abstract class, meaning it's not intended to be directly instantiated. Check out `Pack` and `Lattice` [documentation](https://flowermd.readthedocs.io/en/latest/system.html) for more details .\n",
    "\n",
    "If you desire to customize a molecule assembly algorithm that suits your specific requirements, you should create a subclass of the `System` class and override the abstract method `_build_system`. This method is responsible for organizing molecules from the `Molecule` class into a simulation box and returning the resulting mbuild compound.\n",
    "\n"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {
    "collapsed": false,
    "jupyter": {
     "outputs_hidden": false
    }
   },
   "source": [
    "### Mixture of molecules"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {
    "collapsed": false,
    "jupyter": {
     "outputs_hidden": false
    }
   },
   "source": [
    "flowerMD allows users to construct a system consisting of a mixture of molecule types, each potentially utilizing different force fields. If all the molecule types within the system share the same forcefield, then you only need to pass the forcefield once."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "metadata": {
    "collapsed": false,
    "jupyter": {
     "outputs_hidden": false
    }
   },
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "/home/chris/miniforge3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/topology.py:818: DeprecationWarning: Conversion of an array with ndim > 0 to a scalar is deprecated, and will error in future. Ensure you extract a single element from your array before performing this operation. (Deprecated NumPy 1.25.)\n",
      "  all_scales[index][scaling_interaction_idxes[interaction]] = value\n",
      "/home/chris/miniforge3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/topology.py:818: DeprecationWarning: Conversion of an array with ndim > 0 to a scalar is deprecated, and will error in future. Ensure you extract a single element from your array before performing this operation. (Deprecated NumPy 1.25.)\n",
      "  all_scales[index][scaling_interaction_idxes[interaction]] = value\n",
      "/home/chris/miniforge3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/topology.py:818: DeprecationWarning: Conversion of an array with ndim > 0 to a scalar is deprecated, and will error in future. Ensure you extract a single element from your array before performing this operation. (Deprecated NumPy 1.25.)\n",
      "  all_scales[index][scaling_interaction_idxes[interaction]] = value\n",
      "/home/chris/miniforge3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/topology.py:818: DeprecationWarning: Conversion of an array with ndim > 0 to a scalar is deprecated, and will error in future. Ensure you extract a single element from your array before performing this operation. (Deprecated NumPy 1.25.)\n",
      "  all_scales[index][scaling_interaction_idxes[interaction]] = value\n"
     ]
    }
   ],
   "source": [
    "from flowermd.base import Pack\n",
    "from flowermd.library import OPLS_AA_DIMETHYLETHER\n",
    "\n",
    "dimethylether_mol = Molecule(num_mols=20, smiles=\"COC\")\n",
    "pps_mol = PPS(num_mols=10, lengths=4)\n",
    "multi_type_system = Pack(molecules=[dimethylether_mol, pps_mol], density=0.8)\n",
    "multi_type_system.apply_forcefield(\n",
    "    r_cut=2.5,\n",
    "    force_field=[OPLS_AA_DIMETHYLETHER(), OPLS_AA_PPS()],\n",
    "    auto_scale=True,\n",
    ")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "metadata": {
    "collapsed": false,
    "jupyter": {
     "outputs_hidden": false
    }
   },
   "outputs": [
    {
     "data": {
      "application/3dmoljs_load.v0": "<div id=\"3dmolviewer_17056072945965133\"  style=\"position: relative; width: 640px; height: 480px;\">\n        <p id=\"3dmolwarning_17056072945965133\" style=\"background-color:#ffcccc;color:black\">You appear to be running in JupyterLab (or JavaScript failed to load for some other reason).  You need to install the 3dmol extension: <br>\n        <tt>jupyter labextension install jupyterlab_3dmol</tt></p>\n        </div>\n<script>\n\nvar loadScriptAsync = function(uri){\n  return new Promise((resolve, reject) => {\n    //this is to ignore the existence of requirejs amd\n    var savedexports, savedmodule;\n    if (typeof exports !== 'undefined') savedexports = exports;\n    else exports = {}\n    if (typeof module !== 'undefined') savedmodule = module;\n    else module = {}\n\n    var tag = document.createElement('script');\n    tag.src = uri;\n    tag.async = true;\n    tag.onload = () => {\n        exports = savedexports;\n        module = savedmodule;\n        resolve();\n    };\n  var firstScriptTag = document.getElementsByTagName('script')[0];\n  firstScriptTag.parentNode.insertBefore(tag, firstScriptTag);\n});\n};\n\nif(typeof $3Dmolpromise === 'undefined') {\n$3Dmolpromise = null;\n  $3Dmolpromise = loadScriptAsync('https://cdnjs.cloudflare.com/ajax/libs/3Dmol/2.0.4/3Dmol-min.js');\n}\n\nvar viewer_17056072945965133 = null;\nvar warn = document.getElementById(\"3dmolwarning_17056072945965133\");\nif(warn) {\n    warn.parentNode.removeChild(warn);\n}\n$3Dmolpromise.then(function() {\nviewer_17056072945965133 = $3Dmol.createViewer(document.getElementById(\"3dmolviewer_17056072945965133\"),{backgroundColor:\"white\"});\nviewer_17056072945965133.zoomTo();\n\tviewer_17056072945965133.addModel(\"@<TRIPOS>MOLECULE\\nRES\\n640 650 1 0 1\\nSMALL\\nNO_CHARGES\\n@<TRIPOS>CRYSIN\\n  110.9774   110.9774   110.9774    90.0000    90.0000    90.0000 1 1\\n@<TRIPOS>ATOM\\n       1 C            2.9655    24.9452    92.2179 C             1 RES     \\n       2 O            3.6563    24.8169    93.4400 O             1 RES     \\n       3 C            2.7319    24.5388    94.4672 C             1 RES     \\n       4 H            2.4456    23.9992    91.9470 H             1 RES     \\n       5 H            3.7015    25.1638    91.4171 H             1 RES     \\n       6 H            2.2428    25.7909    92.2498 H             1 RES     \\n       7 H            2.2026    23.5770    94.2842 H             1 RES     \\n       8 H            2.0001    25.3688    94.5870 H             1 RES     \\n       9 H            3.2854    24.4397    95.4235 H             1 RES     \\n      10 C           52.2953    25.9117    62.5167 C             1 RES     \\n      11 O           50.9883    26.0843    63.0159 O             1 RES     \\n      12 C           50.8280    27.4182    63.4423 C             1 RES     \\n      13 H           52.4797    26.5648    61.6346 H             1 RES     \\n      14 H           52.4107    24.8596    62.1844 H             1 RES     \\n      15 H           53.0568    26.1001    63.3062 H             1 RES     \\n      16 H           50.9553    28.1303    62.5965 H             1 RES     \\n      17 H           51.5321    27.6652    64.2681 H             1 RES     \\n      18 H           49.7971    27.5430    63.8328 H             1 RES     \\n      19 C           10.5106     4.0463    81.9198 C             1 RES     \\n      20 O           10.6048     5.3595    82.4235 O             1 RES     \\n      21 C            9.7585     6.2037    81.6765 C             1 RES     \\n      22 H            9.4758     3.6490    82.0201 H             1 RES     \\n      23 H           11.1799     3.3909    82.5140 H             1 RES     \\n      24 H           10.8455     3.9958    80.8596 H             1 RES     \\n      25 H            8.6943     5.8907    81.7670 H             1 RES     \\n      26 H           10.0643     6.2376    80.6069 H             1 RES     \\n      27 H            9.8402     7.2335    82.0808 H             1 RES     \\n      28 C           99.6744    96.6483    72.9907 C             1 RES     \\n      29 O           98.8827    95.9104    73.8938 O             1 RES     \\n      30 C           97.7918    95.3479    73.2005 C             1 RES     \\n      31 H          100.0921    95.9944    72.1928 H             1 RES     \\n      32 H          100.5291    97.0863    73.5460 H             1 RES     \\n      33 H           99.0986    97.4889    72.5429 H             1 RES     \\n      34 H           98.1358    94.6433    72.4107 H             1 RES     \\n      35 H           97.1424    96.1378    72.7612 H             1 RES     \\n      36 H           97.1760    94.7699    73.9198 H             1 RES     \\n      37 C          108.0813    38.8116     3.7588 C             1 RES     \\n      38 O          108.7770    37.6049     3.9751 O             1 RES     \\n      39 C          108.3316    36.6411     3.0479 C             1 RES     \\n      40 H          108.2807    39.2155     2.7410 H             1 RES     \\n      41 H          108.4390    39.5624     4.4930 H             1 RES     \\n      42 H          106.9875    38.6808     3.9179 H             1 RES     \\n      43 H          108.5406    36.9601     2.0024 H             1 RES     \\n      44 H          107.2477    36.4254     3.1795 H             1 RES     \\n      45 H          108.8850    35.6964     3.2267 H             1 RES     \\n      46 C           16.3096    71.7929   104.7843 C             1 RES     \\n      47 O           16.6833    73.1106   105.1176 O             1 RES     \\n      48 C           18.0582    73.2816   104.8580 C             1 RES     \\n      49 H           16.4690    71.5899   103.7017 H             1 RES     \\n      50 H           15.2270    71.6691   104.9923 H             1 RES     \\n      51 H           16.8580    71.0489   105.4044 H             1 RES     \\n      52 H           18.2861    73.1366   103.7783 H             1 RES     \\n      53 H           18.6748    72.5959   105.4811 H             1 RES     \\n      54 H           18.3415    74.3208   105.1233 H             1 RES     \\n      55 C            2.9369   105.5478   107.7149 C             1 RES     \\n      56 O            3.7191   106.7022   107.5086 O             1 RES     \\n      57 C            2.9713   107.8397   107.8746 C             1 RES     \\n      58 H            2.6636   105.4321   108.7876 H             1 RES     \\n      59 H            3.5343   104.6595   107.4239 H             1 RES     \\n      60 H            2.0230   105.5608   107.0799 H             1 RES     \\n      61 H            2.6990   107.8135   108.9534 H             1 RES     \\n      62 H            2.0589   107.9422   107.2456 H             1 RES     \\n      63 H            3.5955   108.7416   107.7086 H             1 RES     \\n      64 C            2.6282    16.0735     2.8456 C             1 RES     \\n      65 O            3.9933    16.2876     3.1239 O             1 RES     \\n      66 C            4.1112    17.2310     4.1647 C             1 RES     \\n      67 H            2.0965    15.6573     3.7303 H             1 RES     \\n      68 H            2.5468    15.3304     2.0260 H             1 RES     \\n      69 H            2.1351    17.0097     2.5004 H             1 RES     \\n      70 H            3.6374    16.8602     5.1010 H             1 RES     \\n      71 H            3.6763    18.2124     3.8708 H             1 RES     \\n      72 H            5.1884    17.3919     4.3756 H             1 RES     \\n      73 C           15.4367    10.9554   104.5562 C             1 RES     \\n      74 O           16.2447    11.1732   103.4219 O             1 RES     \\n      75 C           17.4508    11.7829   103.8226 C             1 RES     \\n      76 H           15.9310    10.2669   105.2775 H             1 RES     \\n      77 H           14.4911    10.4759   104.2299 H             1 RES     \\n      78 H           15.1723    11.9153   105.0536 H             1 RES     \\n      79 H           18.0238    11.1269   104.5154 H             1 RES     \\n      80 H           17.2650    12.7752   104.2911 H             1 RES     \\n      81 H           18.0785    11.9495   102.9233 H             1 RES     \\n      82 C            5.5005   107.2082   102.7001 C             1 RES     \\n      83 O            6.3030   106.0831   102.4225 O             1 RES     \\n      84 C            7.6050   106.3109   102.9124 C             1 RES     \\n      85 H            5.4151   107.3824   103.7960 H             1 RES     \\n      86 H            4.4791   107.0186   102.3107 H             1 RES     \\n      87 H            5.8907   108.1177   102.1909 H             1 RES     \\n      88 H            7.6020   106.4502   104.0166 H             1 RES     \\n      89 H            8.0774   107.1852   102.4113 H             1 RES     \\n      90 H            8.2276   105.4203   102.6890 H             1 RES     \\n      91 C           31.9112    89.9139     3.3120 C             1 RES     \\n      92 O           31.5154    88.6992     3.9076 O             1 RES     \\n      93 C           30.2309    88.3522     3.4421 C             1 RES     \\n      94 H           31.9759    89.8182     2.2050 H             1 RES     \\n      95 H           32.9222    90.1775     3.6849 H             1 RES     \\n      96 H           31.2234    90.7431     3.5912 H             1 RES     \\n      97 H           30.2298    88.1957     2.3402 H             1 RES     \\n      98 H           29.4775    89.1204     3.7266 H             1 RES     \\n      99 H           29.9294    87.3957     3.9164 H             1 RES     \\n     100 C            2.6358    31.4527    15.5055 C             1 RES     \\n     101 O            2.5026    31.4320    16.9087 O             1 RES     \\n     102 C            3.0162    30.2166    17.4047 C             1 RES     \\n     103 H            3.7049    31.3972    15.2009 H             1 RES     \\n     104 H            2.2289    32.4123    15.1259 H             1 RES     \\n     105 H            2.0535    30.6304    15.0328 H             1 RES     \\n     106 H            4.1001    30.1126    17.1742 H             1 RES     \\n     107 H            2.4485    29.3462    17.0063 H             1 RES     \\n     108 H            2.9067    30.2109    18.5086 H             1 RES     \\n     109 C            5.1781     2.9884     2.7695 C             1 RES     \\n     110 O            6.4095     2.9607     3.4549 O             1 RES     \\n     111 C            6.5516     4.1489     4.2000 C             1 RES     \\n     112 H            4.3223     3.0374     3.4794 H             1 RES     \\n     113 H            5.0766     2.0499     2.1869 H             1 RES     \\n     114 H            5.1357     3.8366     2.0502 H             1 RES     \\n     115 H            5.7493     4.2433     4.9656 H             1 RES     \\n     116 H            6.5631     5.0423     3.5364 H             1 RES     \\n     117 H            7.5229     4.1166     4.7350 H             1 RES     \\n     118 C          107.8336    26.9041   107.0377 C             1 RES     \\n     119 O          108.7966    27.7786   107.5807 O             1 RES     \\n     120 C          108.1508    28.9324   108.0695 C             1 RES     \\n     121 H          107.1071    26.5724   107.8129 H             1 RES     \\n     122 H          108.3519    26.0005   106.6562 H             1 RES     \\n     123 H          107.3007    27.3728   106.1804 H             1 RES     \\n     124 H          107.4366    28.6801   108.8849 H             1 RES     \\n     125 H          107.6306    29.4803   107.2524 H             1 RES     \\n     126 H          108.9170    29.6131   108.4942 H             1 RES     \\n     127 C          105.5685     7.6731     2.5813 C             1 RES     \\n     128 O          106.8070     7.1023     2.2244 O             1 RES     \\n     129 C          107.8454     7.9812     2.5936 C             1 RES     \\n     130 H          105.4966     7.8255     3.6814 H             1 RES     \\n     131 H          104.7591     6.9740     2.2866 H             1 RES     \\n     132 H          105.3964     8.6322     2.0437 H             1 RES     \\n     133 H          107.8624     8.1459     3.6942 H             1 RES     \\n     134 H          107.7622     8.9523     2.0562 H             1 RES     \\n     135 H          108.8146     7.5228     2.3087 H             1 RES     \\n     136 C          107.7636     3.8156   107.4741 C             1 RES     \\n     137 O          106.5795     3.1417   107.8358 O             1 RES     \\n     138 C          105.4745     3.9802   107.5845 C             1 RES     \\n     139 H          107.7739     4.0587   106.3881 H             1 RES     \\n     140 H          108.6261     3.1476   107.6758 H             1 RES     \\n     141 H          107.9042     4.7381   108.0807 H             1 RES     \\n     142 H          105.3954     4.2301   106.5028 H             1 RES     \\n     143 H          105.5257     4.9090   108.1955 H             1 RES     \\n     144 H          104.5488     3.4408   107.8722 H             1 RES     \\n     145 C          104.1926     2.6940    10.7203 C             1 RES     \\n     146 O          103.1757     1.9794    11.3854 O             1 RES     \\n     147 C          101.9511     2.6585    11.2239 C             1 RES     \\n     148 H          103.9921     2.7579     9.6274 H             1 RES     \\n     149 H          105.1510     2.1515    10.8537 H             1 RES     \\n     150 H          104.3196     3.7116    11.1526 H             1 RES     \\n     151 H          101.6630     2.7213    10.1507 H             1 RES     \\n     152 H          101.9905     3.6746    11.6762 H             1 RES     \\n     153 H          101.1585     2.0882    11.7505 H             1 RES     \\n     154 C           65.1024     4.3185     2.7059 C             1 RES     \\n     155 O           64.3727     3.7364     3.7622 O             1 RES     \\n     156 C           65.2209     2.8815     4.4948 C             1 RES     \\n     157 H           65.9436     4.9378     3.0898 H             1 RES     \\n     158 H           64.4262     4.9886     2.1363 H             1 RES     \\n     159 H           65.4795     3.5440     2.0012 H             1 RES     \\n     160 H           66.0669     3.4445     4.9485 H             1 RES     \\n     161 H           65.6024     2.0508     3.8599 H             1 RES     \\n     162 H           64.6373     2.4292     5.3228 H             1 RES     \\n     163 C          108.1597     4.2225     2.8400 C             1 RES     \\n     164 O          108.5355     4.0091     4.1817 O             1 RES     \\n     165 C          108.1567     2.7072     4.5671 C             1 RES     \\n     166 H          108.6782     3.5122     2.1579 H             1 RES     \\n     167 H          108.4619     5.2490     2.5472 H             1 RES     \\n     168 H          107.0564     4.1483     2.7133 H             1 RES     \\n     169 H          108.6749     1.9376     3.9524 H             1 RES     \\n     170 H          107.0534     2.5739     4.5081 H             1 RES     \\n     171 H          108.4570     2.5498     5.6234 H             1 RES     \\n     172 C          108.0969     2.6622    80.9674 C             1 RES     \\n     173 O          108.5142     4.0075    80.9115 O             1 RES     \\n     174 C          107.4085     4.8460    81.1593 C             1 RES     \\n     175 H          107.7054     2.4029    81.9764 H             1 RES     \\n     176 H          108.9737     2.0116    80.7710 H             1 RES     \\n     177 H          107.3347     2.4435    80.1865 H             1 RES     \\n     178 H          106.9900     4.6719    82.1758 H             1 RES     \\n     179 H          106.6196     4.7126    80.3858 H             1 RES     \\n     180 H          107.7477     5.9012    81.1132 H             1 RES     \\n     181 C            9.9666    23.3188    42.9187 C             1 RES     \\n     182 C           11.1685    23.1635    43.6170 C             1 RES     \\n     183 C           11.1644    23.1114    45.0149 C             1 RES     \\n     184 C            9.9566    23.2151    45.7163 C             1 RES     \\n     185 S            9.9502    23.1485    47.5049 S             1 RES     \\n     186 C            8.7539    23.3702    45.0159 C             1 RES     \\n     187 C            8.7598    23.4221    43.6180 C             1 RES     \\n     188 H           12.1022    23.0836    43.0755 H             1 RES     \\n     189 H           12.0978    22.9913    45.5499 H             1 RES     \\n     190 H            7.8166    23.4510    45.5517 H             1 RES     \\n     191 H            7.8300    23.5423    43.0772 H             1 RES     \\n     192 C            9.9512    23.1510    49.2649 C             1 RES     \\n     193 C           11.1530    22.9957    49.9632 C             1 RES     \\n     194 C           11.1489    22.9436    51.3611 C             1 RES     \\n     195 C            9.9412    23.0473    52.0626 C             1 RES     \\n     196 S            9.9347    22.9807    53.8511 S             1 RES     \\n     197 C            8.7384    23.2025    51.3621 C             1 RES     \\n     198 C            8.7443    23.2544    49.9642 C             1 RES     \\n     199 H           12.0867    22.9158    49.4217 H             1 RES     \\n     200 H           12.0824    22.8235    51.8961 H             1 RES     \\n     201 H            7.8011    23.2832    51.8979 H             1 RES     \\n     202 H            7.8145    23.3745    49.4234 H             1 RES     \\n     203 C            9.9357    22.9833    55.6111 C             1 RES     \\n     204 C           11.1376    22.8280    56.3094 C             1 RES     \\n     205 C           11.1334    22.7759    57.7073 C             1 RES     \\n     206 C            9.9257    22.8796    58.4088 C             1 RES     \\n     207 S            9.9193    22.8129    60.1974 S             1 RES     \\n     208 C            8.7229    23.0347    57.7083 C             1 RES     \\n     209 C            8.7289    23.0866    56.3104 C             1 RES     \\n     210 H           12.0713    22.7480    55.7679 H             1 RES     \\n     211 H           12.0669    22.6558    58.2423 H             1 RES     \\n     212 H            7.7857    23.1155    58.2441 H             1 RES     \\n     213 H            7.7990    23.2068    55.7696 H             1 RES     \\n     214 C            9.9203    22.8155    61.9574 C             1 RES     \\n     215 C           11.1221    22.6602    62.6556 C             1 RES     \\n     216 C           11.1180    22.6081    64.0535 C             1 RES     \\n     217 C            9.9102    22.7118    64.7550 C             1 RES     \\n     218 S            9.9038    22.6452    66.5436 S             1 RES     \\n     219 C            8.7075    22.8670    64.0545 C             1 RES     \\n     220 C            8.7134    22.9188    62.6566 C             1 RES     \\n     221 H           12.0558    22.5803    62.1141 H             1 RES     \\n     222 H           12.0515    22.4880    64.5886 H             1 RES     \\n     223 H            7.7702    22.9477    64.5903 H             1 RES     \\n     224 H            7.7836    23.0390    62.1158 H             1 RES     \\n     225 H            9.9660    23.3172    41.8247 H             1 RES     \\n     226 H            9.9044    22.6468    67.6376 H             1 RES     \\n     227 C          104.6181    94.0818    45.1435 C             1 RES     \\n     228 C          103.8582    92.9385    44.8760 C             1 RES     \\n     229 C          103.1604    92.8282    43.6687 C             1 RES     \\n     230 C          103.2219    93.8629    42.7269 C             1 RES     \\n     231 S          102.3295    93.7228    41.1817 S             1 RES     \\n     232 C          103.9834    95.0071    42.9958 C             1 RES     \\n     233 C          104.6806    95.1157    44.2037 C             1 RES     \\n     234 H          103.8101    92.1386    45.6036 H             1 RES     \\n     235 H          102.5737    91.9409    43.4674 H             1 RES     \\n     236 H          104.0354    95.8107    42.2723 H             1 RES     \\n     237 H          105.2688    96.0003    44.4111 H             1 RES     \\n     238 C          101.3980    93.6148    39.6923 C             1 RES     \\n     239 C          100.6381    92.4714    39.4248 C             1 RES     \\n     240 C           99.9403    92.3612    38.2175 C             1 RES     \\n     241 C          100.0018    93.3959    37.2757 C             1 RES     \\n     242 S           99.1094    93.2558    35.7305 S             1 RES     \\n     243 C          100.7633    94.5400    37.5446 C             1 RES     \\n     244 C          101.4605    94.6487    38.7525 C             1 RES     \\n     245 H          100.5900    91.6716    40.1524 H             1 RES     \\n     246 H           99.3536    91.4739    38.0162 H             1 RES     \\n     247 H          100.8154    95.3437    36.8211 H             1 RES     \\n     248 H          102.0487    95.5332    38.9599 H             1 RES     \\n     249 C           98.1779    93.1477    34.2411 C             1 RES     \\n     250 C           97.4180    92.0044    33.9736 C             1 RES     \\n     251 C           96.7202    91.8941    32.7663 C             1 RES     \\n     252 C           96.7817    92.9288    31.8245 C             1 RES     \\n     253 S           95.8893    92.7887    30.2793 S             1 RES     \\n     254 C           97.5432    94.0730    32.0934 C             1 RES     \\n     255 C           98.2404    94.1816    33.3013 C             1 RES     \\n     256 H           97.3699    91.2045    34.7012 H             1 RES     \\n     257 H           96.1335    91.0068    32.5650 H             1 RES     \\n     258 H           97.5953    94.8767    31.3699 H             1 RES     \\n     259 H           98.8286    95.0662    33.5087 H             1 RES     \\n     260 C           94.9578    92.6807    28.7899 C             1 RES     \\n     261 C           94.1979    91.5373    28.5224 C             1 RES     \\n     262 C           93.5001    91.4271    27.3151 C             1 RES     \\n     263 C           93.5616    92.4618    26.3733 C             1 RES     \\n     264 S           92.6692    92.3217    24.8281 S             1 RES     \\n     265 C           94.3231    93.6059    26.6422 C             1 RES     \\n     266 C           95.0204    93.7146    27.8501 C             1 RES     \\n     267 H           94.1498    90.7375    29.2500 H             1 RES     \\n     268 H           92.9134    90.5398    27.1138 H             1 RES     \\n     269 H           94.3752    94.4096    25.9187 H             1 RES     \\n     270 H           95.6085    94.5991    28.0575 H             1 RES     \\n     271 H          105.1971    94.1490    46.0693 H             1 RES     \\n     272 H           92.0902    92.2545    23.9023 H             1 RES     \\n     273 C            6.4195   108.1578    92.8422 C             1 RES     \\n     274 C            6.2042   107.9188    91.4810 C             1 RES     \\n     275 C            7.2874   107.6514    90.6373 C             1 RES     \\n     276 C            8.5885   107.6231    91.1549 C             1 RES     \\n     277 S            9.9752   107.2809    90.0762 S             1 RES     \\n     278 C            8.8025   107.8622    92.5181 C             1 RES     \\n     279 C            7.7182   108.1295    93.3605 C             1 RES     \\n     280 H            5.1990   107.9409    91.0804 H             1 RES     \\n     281 H            7.1147   107.4674    89.5845 H             1 RES     \\n     282 H            9.8056   107.8418    92.9250 H             1 RES     \\n     283 H            7.8843   108.3144    94.4139 H             1 RES     \\n     284 C           11.3443   107.0116    89.0035 C             1 RES     \\n     285 C           11.1290   106.7726    87.6424 C             1 RES     \\n     286 C           12.2123   106.5052    86.7986 C             1 RES     \\n     287 C           13.5133   106.4769    87.3162 C             1 RES     \\n     288 S           14.9000   106.1347    86.2375 S             1 RES     \\n     289 C           13.7274   106.7160    88.6795 C             1 RES     \\n     290 C           12.6430   106.9833    89.5218 C             1 RES     \\n     291 H           10.1238   106.7947    87.2417 H             1 RES     \\n     292 H           12.0395   106.3212    85.7458 H             1 RES     \\n     293 H           14.7304   106.6956    89.0864 H             1 RES     \\n     294 H           12.8091   107.1683    90.5752 H             1 RES     \\n     295 C           16.2691   105.8654    85.1649 C             1 RES     \\n     296 C           16.0539   105.6264    83.8037 C             1 RES     \\n     297 C           17.1371   105.3590    82.9600 C             1 RES     \\n     298 C           18.4381   105.3307    83.4776 C             1 RES     \\n     299 S           19.8248   104.9885    82.3989 S             1 RES     \\n     300 C           18.6522   105.5698    84.8408 C             1 RES     \\n     301 C           17.5678   105.8371    85.6832 C             1 RES     \\n     302 H           15.0486   105.6485    83.4031 H             1 RES     \\n     303 H           16.9643   105.1750    81.9072 H             1 RES     \\n     304 H           19.6552   105.5494    85.2477 H             1 RES     \\n     305 H           17.7339   106.0221    86.7366 H             1 RES     \\n     306 C           21.1939   104.7192    81.3262 C             1 RES     \\n     307 C           20.9787   104.4803    79.9651 C             1 RES     \\n     308 C           22.0619   104.2128    79.1213 C             1 RES     \\n     309 C           23.3629   104.1845    79.6389 C             1 RES     \\n     310 S           24.7496   103.8423    78.5603 S             1 RES     \\n     311 C           23.5770   104.4236    81.0022 C             1 RES     \\n     312 C           22.4926   104.6909    81.8445 C             1 RES     \\n     313 H           19.9735   104.5023    79.5644 H             1 RES     \\n     314 H           21.8891   104.0289    78.0685 H             1 RES     \\n     315 H           24.5800   104.4032    81.4091 H             1 RES     \\n     316 H           22.6587   104.8759    82.8979 H             1 RES     \\n     317 H            5.5684   108.3252    93.5089 H             1 RES     \\n     318 H           25.6006   103.6749    77.8935 H             1 RES     \\n     319 C           29.8067    26.1559     1.9847 C             1 RES     \\n     320 C           28.4638    25.7651     1.9930 C             1 RES     \\n     321 C           28.1300    24.4068     2.0080 C             1 RES     \\n     322 C           29.1404    23.4370     2.0143 C             1 RES     \\n     323 S           28.7144    21.6987     2.0335 S             1 RES     \\n     324 C           30.4847    23.8297     2.0063 C             1 RES     \\n     325 C           30.8167    25.1885     1.9914 C             1 RES     \\n     326 H           27.6825    26.5141     1.9879 H             1 RES     \\n     327 H           27.0888    24.1103     2.0141 H             1 RES     \\n     328 H           31.2709    23.0854     2.0111 H             1 RES     \\n     329 H           31.8558    25.4914     1.9849 H             1 RES     \\n     330 C           28.2956    19.9900     1.9839 C             1 RES     \\n     331 C           26.9527    19.5992     1.9923 C             1 RES     \\n     332 C           26.6189    18.2408     2.0072 C             1 RES     \\n     333 C           27.6293    17.2710     2.0135 C             1 RES     \\n     334 S           27.2033    15.5327     2.0328 S             1 RES     \\n     335 C           28.9736    17.6637     2.0055 C             1 RES     \\n     336 C           29.3056    19.0225     1.9906 C             1 RES     \\n     337 H           26.1714    20.3482     1.9871 H             1 RES     \\n     338 H           25.5777    17.9444     2.0134 H             1 RES     \\n     339 H           29.7598    16.9195     2.0104 H             1 RES     \\n     340 H           30.3447    19.3254     1.9841 H             1 RES     \\n     341 C           26.7845    13.8240     1.9832 C             1 RES     \\n     342 C           25.4416    13.4332     1.9915 C             1 RES     \\n     343 C           25.1078    12.0748     2.0065 C             1 RES     \\n     344 C           26.1182    11.1050     2.0128 C             1 RES     \\n     345 S           25.6922     9.3667     2.0320 S             1 RES     \\n     346 C           27.4625    11.4978     2.0048 C             1 RES     \\n     347 C           27.7946    12.8565     1.9898 C             1 RES     \\n     348 H           24.6603    14.1822     1.9864 H             1 RES     \\n     349 H           24.0666    11.7784     2.0126 H             1 RES     \\n     350 H           28.2487    10.7535     2.0096 H             1 RES     \\n     351 H           28.8336    13.1594     1.9834 H             1 RES     \\n     352 C           25.2734     7.6580     1.9824 C             1 RES     \\n     353 C           23.9306     7.2672     1.9907 C             1 RES     \\n     354 C           23.5967     5.9088     2.0057 C             1 RES     \\n     355 C           24.6071     4.9390     2.0120 C             1 RES     \\n     356 S           24.1812     3.2007     2.0312 S             1 RES     \\n     357 C           25.9514     5.3318     2.0040 C             1 RES     \\n     358 C           26.2835     6.6906     1.9891 C             1 RES     \\n     359 H           23.1493     8.0162     1.9856 H             1 RES     \\n     360 H           22.5555     5.6124     2.0118 H             1 RES     \\n     361 H           26.7376     4.5875     2.0088 H             1 RES     \\n     362 H           27.3226     6.9934     1.9826 H             1 RES     \\n     363 H           30.0670    27.2181     2.0155 H             1 RES     \\n     364 H           23.9208     2.1386     2.0004 H             1 RES     \\n     365 C           30.2518   107.2174     8.0930 C             1 RES     \\n     366 C           30.9269   108.0998     7.2435 C             1 RES     \\n     367 C           32.2683   107.8709     6.9192 C             1 RES     \\n     368 C           32.9363   106.7581     7.4453 C             1 RES     \\n     369 S           34.6526   106.4643     7.0309 S             1 RES     \\n     370 C           32.2590   105.8752     8.2956 C             1 RES     \\n     371 C           30.9176   106.1055     8.6188 C             1 RES     \\n     372 H           30.4113   108.9601     6.8368 H             1 RES     \\n     373 H           32.7858   108.5575     6.2612 H             1 RES     \\n     374 H           32.7692   105.0130     8.7059 H             1 RES     \\n     375 H           30.3947   105.4230     9.2762 H             1 RES     \\n     376 C           36.3584   106.2128     6.6779 C             1 RES     \\n     377 C           37.0336   107.0952     5.8283 C             1 RES     \\n     378 C           38.3749   106.8664     5.5040 C             1 RES     \\n     379 C           39.0430   105.7536     6.0302 C             1 RES     \\n     380 S           40.7592   105.4597     5.6158 S             1 RES     \\n     381 C           38.3656   104.8706     6.8805 C             1 RES     \\n     382 C           37.0242   105.1009     7.2037 C             1 RES     \\n     383 H           36.5179   107.9555     5.4216 H             1 RES     \\n     384 H           38.8924   107.5530     4.8461 H             1 RES     \\n     385 H           38.8758   104.0084     7.2907 H             1 RES     \\n     386 H           36.5013   104.4184     7.8611 H             1 RES     \\n     387 C           42.4650   105.2083     5.2628 C             1 RES     \\n     388 C           43.1402   106.0906     4.4132 C             1 RES     \\n     389 C           44.4816   105.8618     4.0889 C             1 RES     \\n     390 C           45.1496   104.7490     4.6150 C             1 RES     \\n     391 S           46.8659   104.4552     4.2007 S             1 RES     \\n     392 C           44.4722   103.8661     5.4653 C             1 RES     \\n     393 C           43.1309   104.0964     5.7886 C             1 RES     \\n     394 H           42.6245   106.9509     4.0065 H             1 RES     \\n     395 H           44.9990   106.5484     3.4310 H             1 RES     \\n     396 H           44.9824   103.0038     5.8756 H             1 RES     \\n     397 H           42.6080   103.4138     6.4460 H             1 RES     \\n     398 C           48.5717   104.2037     3.8476 C             1 RES     \\n     399 C           49.2468   105.0861     2.9981 C             1 RES     \\n     400 C           50.5882   104.8572     2.6738 C             1 RES     \\n     401 C           51.2563   103.7444     3.1999 C             1 RES     \\n     402 S           52.9725   103.4506     2.7855 S             1 RES     \\n     403 C           50.5789   102.8615     4.0502 C             1 RES     \\n     404 C           49.2375   103.0918     4.3735 C             1 RES     \\n     405 H           48.7312   105.9464     2.5914 H             1 RES     \\n     406 H           51.1057   105.5438     2.0159 H             1 RES     \\n     407 H           51.0891   101.9993     4.4605 H             1 RES     \\n     408 H           48.7146   102.4093     5.0309 H             1 RES     \\n     409 H           29.1915   107.3737     8.3125 H             1 RES     \\n     410 H           54.0328   103.2943     2.5661 H             1 RES     \\n     411 C          100.9562    23.8741    54.2920 C             1 RES     \\n     412 C          101.7330    23.7392    55.4472 C             1 RES     \\n     413 C          102.1742    24.8769    56.1311 C             1 RES     \\n     414 C          101.8386    26.1521    55.6593 C             1 RES     \\n     415 S          102.4024    27.6086    56.5336 S             1 RES     \\n     416 C          101.0603    26.2858    54.5026 C             1 RES     \\n     417 C          100.6200    25.1470    53.8200 C             1 RES     \\n     418 H          101.9929    22.7539    55.8122 H             1 RES     \\n     419 H          102.7754    24.7662    57.0246 H             1 RES     \\n     420 H          100.7971    27.2685    54.1323 H             1 RES     \\n     421 H          100.0188    25.2509    52.9260 H             1 RES     \\n     422 C          103.0134    29.0405    57.3546 C             1 RES     \\n     423 C          103.7902    28.9056    58.5098 C             1 RES     \\n     424 C          104.2314    30.0433    59.1937 C             1 RES     \\n     425 C          103.8958    31.3185    58.7219 C             1 RES     \\n     426 S          104.4597    32.7749    59.5962 S             1 RES     \\n     427 C          103.1176    31.4522    57.5652 C             1 RES     \\n     428 C          102.6772    30.3134    56.8825 C             1 RES     \\n     429 H          104.0501    27.9203    58.8748 H             1 RES     \\n     430 H          104.8326    29.9326    60.0872 H             1 RES     \\n     431 H          102.8544    32.4348    57.1948 H             1 RES     \\n     432 H          102.0760    30.4173    55.9885 H             1 RES     \\n     433 C          105.0706    34.2068    60.4171 C             1 RES     \\n     434 C          105.8474    34.0719    61.5723 C             1 RES     \\n     435 C          106.2886    35.2097    62.2562 C             1 RES     \\n     436 C          105.9530    36.4849    61.7844 C             1 RES     \\n     437 S          106.5169    37.9413    62.6587 S             1 RES     \\n     438 C          105.1748    36.6185    60.6277 C             1 RES     \\n     439 C          104.7344    35.4798    59.9451 C             1 RES     \\n     440 H          106.1073    33.0867    61.9373 H             1 RES     \\n     441 H          106.8898    35.0989    63.1497 H             1 RES     \\n     442 H          104.9116    37.6012    60.2574 H             1 RES     \\n     443 H          104.1332    35.5837    59.0510 H             1 RES     \\n     444 C          107.1278    39.3732    63.4797 C             1 RES     \\n     445 C          107.9046    39.2383    64.6349 C             1 RES     \\n     446 C          108.3458    40.3760    65.3188 C             1 RES     \\n     447 C          108.0102    41.6513    64.8469 C             1 RES     \\n     448 S          108.5741    43.1077    65.7213 S             1 RES     \\n     449 C          107.2320    41.7849    63.6903 C             1 RES     \\n     450 C          106.7917    40.6461    63.0076 C             1 RES     \\n     451 H          108.1646    38.2531    64.9998 H             1 RES     \\n     452 H          108.9471    40.2653    66.2123 H             1 RES     \\n     453 H          106.9688    42.7676    63.3199 H             1 RES     \\n     454 H          106.1905    40.7501    62.1136 H             1 RES     \\n     455 H          100.5764    22.9840    53.7817 H             1 RES     \\n     456 H          108.9539    43.9977    66.2316 H             1 RES     \\n     457 C           95.7303    91.1582   104.9518 C             1 RES     \\n     458 C           95.6339    90.7454   103.6189 C             1 RES     \\n     459 C           95.8118    91.6705   102.5848 C             1 RES     \\n     460 C           96.0863    93.0110   102.8834 C             1 RES     \\n     461 S           96.3142    94.1954   101.5610 S             1 RES     \\n     462 C           96.1830    93.4229   104.2185 C             1 RES     \\n     463 C           96.0048    92.4965   105.2513 C             1 RES     \\n     464 H           95.4214    89.7096   103.3876 H             1 RES     \\n     465 H           95.7357    91.3451   101.5551 H             1 RES     \\n     466 H           96.3950    94.4575   104.4565 H             1 RES     \\n     467 H           96.0794    92.8155   106.2829 H             1 RES     \\n     468 C           96.4710    95.3729   100.2623 C             1 RES     \\n     469 C           96.3745    94.9601    98.9295 C             1 RES     \\n     470 C           96.5524    95.8851    97.8954 C             1 RES     \\n     471 C           96.8270    97.2256    98.1940 C             1 RES     \\n     472 S           97.0549    98.4101    96.8716 S             1 RES     \\n     473 C           96.9237    97.6376    99.5290 C             1 RES     \\n     474 C           96.7455    96.7112   100.5619 C             1 RES     \\n     475 H           96.1621    93.9243    98.6981 H             1 RES     \\n     476 H           96.4763    95.5597    96.8656 H             1 RES     \\n     477 H           97.1357    98.6722    99.7671 H             1 RES     \\n     478 H           96.8201    97.0302   101.5935 H             1 RES     \\n     479 C           97.2117    99.5875    95.5729 C             1 RES     \\n     480 C           97.1152    99.1747    94.2401 C             1 RES     \\n     481 C           97.2931   100.0998    93.2060 C             1 RES     \\n     482 C           97.5676   101.4403    93.5045 C             1 RES     \\n     483 S           97.7955   102.6247    92.1822 S             1 RES     \\n     484 C           97.6643   101.8522    94.8396 C             1 RES     \\n     485 C           97.4862   100.9258    95.8725 C             1 RES     \\n     486 H           96.9028    98.1390    94.0087 H             1 RES     \\n     487 H           97.2170    99.7744    92.1762 H             1 RES     \\n     488 H           97.8763   102.8868    95.0777 H             1 RES     \\n     489 H           97.5607   101.2448    96.9040 H             1 RES     \\n     490 C           97.9523   103.8022    90.8835 C             1 RES     \\n     491 C           97.8559   103.3894    89.5506 C             1 RES     \\n     492 C           98.0337   104.3145    88.5165 C             1 RES     \\n     493 C           98.3083   105.6549    88.8151 C             1 RES     \\n     494 S           98.5362   106.8394    87.4927 S             1 RES     \\n     495 C           98.4050   106.0669    90.1502 C             1 RES     \\n     496 C           98.2268   105.1405    91.1830 C             1 RES     \\n     497 H           97.6434   102.3536    89.3193 H             1 RES     \\n     498 H           97.9577   103.9891    87.4868 H             1 RES     \\n     499 H           98.6170   107.1015    90.3882 H             1 RES     \\n     500 H           98.3014   105.4595    92.2146 H             1 RES     \\n     501 H           95.6329    90.4263   105.7590 H             1 RES     \\n     502 H           98.6337   107.5713    86.6855 H             1 RES     \\n     503 C           64.5309     3.4328     8.9003 C             1 RES     \\n     504 C           65.4947     3.0214     9.8265 C             1 RES     \\n     505 C           66.6930     3.7320     9.9526 C             1 RES     \\n     506 C           66.9287     4.8560     9.1510 C             1 RES     \\n     507 S           68.4615     5.7661     9.3115 S             1 RES     \\n     508 C           65.9626     5.2671     8.2242 C             1 RES     \\n     509 C           64.7648     4.5554     8.0994 C             1 RES     \\n     510 H           65.3133     2.1527    10.4461 H             1 RES     \\n     511 H           67.4354     3.4086    10.6711 H             1 RES     \\n     512 H           66.1381     6.1351     7.6014 H             1 RES     \\n     513 H           64.0187     4.8734     7.3828 H             1 RES     \\n     514 C           69.9964     6.6203     9.4216 C             1 RES     \\n     515 C           70.9602     6.2088    10.3479 C             1 RES     \\n     516 C           72.1585     6.9194    10.4739 C             1 RES     \\n     517 C           72.3942     8.0434     9.6723 C             1 RES     \\n     518 S           73.9270     8.9535     9.8328 S             1 RES     \\n     519 C           71.4281     8.4546     8.7455 C             1 RES     \\n     520 C           70.2303     7.7428     8.6208 C             1 RES     \\n     521 H           70.7787     5.3401    10.9674 H             1 RES     \\n     522 H           72.9009     6.5960    11.1924 H             1 RES     \\n     523 H           71.6036     9.3226     8.1227 H             1 RES     \\n     524 H           69.4842     8.0609     7.9041 H             1 RES     \\n     525 C           75.4618     9.8077     9.9429 C             1 RES     \\n     526 C           76.4256     9.3963    10.8692 C             1 RES     \\n     527 C           77.6239    10.1069    10.9952 C             1 RES     \\n     528 C           77.8596    11.2309    10.1936 C             1 RES     \\n     529 S           79.3924    12.1410    10.3542 S             1 RES     \\n     530 C           76.8935    11.6420     9.2668 C             1 RES     \\n     531 C           75.6958    10.9303     9.1421 C             1 RES     \\n     532 H           76.2442     8.5275    11.4887 H             1 RES     \\n     533 H           78.3663     9.7835    11.7138 H             1 RES     \\n     534 H           77.0690    12.5100     8.6440 H             1 RES     \\n     535 H           74.9496    11.2483     8.4254 H             1 RES     \\n     536 C           80.9273    12.9952    10.4642 C             1 RES     \\n     537 C           81.8911    12.5837    11.3905 C             1 RES     \\n     538 C           83.0894    13.2943    11.5165 C             1 RES     \\n     539 C           83.3251    14.4183    10.7150 C             1 RES     \\n     540 S           84.8579    15.3284    10.8755 S             1 RES     \\n     541 C           82.3590    14.8295     9.7881 C             1 RES     \\n     542 C           81.1612    14.1177     9.6634 C             1 RES     \\n     543 H           81.7096    11.7150    12.0100 H             1 RES     \\n     544 H           83.8318    12.9709    12.2351 H             1 RES     \\n     545 H           82.5345    15.6974     9.1653 H             1 RES     \\n     546 H           80.4151    14.4358     8.9467 H             1 RES     \\n     547 H           63.5769     2.9019     8.8319 H             1 RES     \\n     548 H           85.8119    15.8594    10.9439 H             1 RES     \\n     549 C            5.4460     9.7260    36.8569 C             1 RES     \\n     550 C            5.0423     8.5845    36.1569 C             1 RES     \\n     551 C            5.2690     8.4910    34.7797 C             1 RES     \\n     552 C            5.9002     9.5407    34.1007 C             1 RES     \\n     553 S            6.1908     9.4221    32.3386 S             1 RES     \\n     554 C            6.3043    10.6831    34.8029 C             1 RES     \\n     555 C            6.0768    10.7749    36.1801 C             1 RES     \\n     556 H            4.5542     7.7730    36.6810 H             1 RES     \\n     557 H            4.9540     7.6050    34.2431 H             1 RES     \\n     558 H            6.7928    11.4983    34.2844 H             1 RES     \\n     559 H            6.3891    11.6581    36.7222 H             1 RES     \\n     560 C            6.4155     9.3345    30.5952 C             1 RES     \\n     561 C            6.0117     8.1930    29.8951 C             1 RES     \\n     562 C            6.2384     8.0995    28.5179 C             1 RES     \\n     563 C            6.8696     9.1492    27.8389 C             1 RES     \\n     564 S            7.1603     9.0306    26.0768 S             1 RES     \\n     565 C            7.2737    10.2916    28.5412 C             1 RES     \\n     566 C            7.0463    10.3834    29.9183 C             1 RES     \\n     567 H            5.5236     7.3815    30.4193 H             1 RES     \\n     568 H            5.9234     7.2135    27.9814 H             1 RES     \\n     569 H            7.7623    11.1068    28.0227 H             1 RES     \\n     570 H            7.3586    11.2666    30.4605 H             1 RES     \\n     571 C            7.3849     8.9430    24.3334 C             1 RES     \\n     572 C            6.9812     7.8015    23.6334 C             1 RES     \\n     573 C            7.2079     7.7080    22.2562 C             1 RES     \\n     574 C            7.8391     8.7577    21.5771 C             1 RES     \\n     575 S            8.1297     8.6391    19.8150 S             1 RES     \\n     576 C            8.2432     9.9001    22.2794 C             1 RES     \\n     577 C            8.0157     9.9919    23.6566 C             1 RES     \\n     578 H            6.4931     6.9900    24.1575 H             1 RES     \\n     579 H            6.8929     6.8220    21.7196 H             1 RES     \\n     580 H            8.7317    10.7153    21.7609 H             1 RES     \\n     581 H            8.3280    10.8751    24.1987 H             1 RES     \\n     582 C            8.3544     8.5515    18.0716 C             1 RES     \\n     583 C            7.9506     7.4100    17.3716 C             1 RES     \\n     584 C            8.1773     7.3165    15.9944 C             1 RES     \\n     585 C            8.8085     8.3662    15.3154 C             1 RES     \\n     586 S            9.0992     8.2476    13.5533 S             1 RES     \\n     587 C            9.2126     9.5086    16.0176 C             1 RES     \\n     588 C            8.9852     9.6004    17.3948 C             1 RES     \\n     589 H            7.4625     6.5985    17.8958 H             1 RES     \\n     590 H            7.8623     6.4305    15.4579 H             1 RES     \\n     591 H            9.7012    10.3238    15.4991 H             1 RES     \\n     592 H            9.2975    10.4836    17.9369 H             1 RES     \\n     593 H            5.3064     9.7805    37.9406 H             1 RES     \\n     594 H            9.2388     8.1932    12.4696 H             1 RES     \\n     595 C            3.8189    55.2787    15.4686 C             1 RES     \\n     596 C            4.6492    54.2080    15.8156 C             1 RES     \\n     597 C            5.2785    54.1862    17.0647 C             1 RES     \\n     598 C            5.0779    55.2369    17.9688 C             1 RES     \\n     599 S            5.8825    55.2101    19.5673 S             1 RES     \\n     600 C            4.2460    56.3083    17.6201 C             1 RES     \\n     601 C            3.6174    56.3284    16.3706 C             1 RES     \\n     602 H            4.8048    53.3958    15.1173 H             1 RES     \\n     603 H            5.9202    53.3549    17.3277 H             1 RES     \\n     604 H            4.0864    57.1238    18.3140 H             1 RES     \\n     605 H            2.9748    57.1568    16.1016 H             1 RES     \\n     606 C            6.7269    55.2168    21.1115 C             1 RES     \\n     607 C            7.5572    54.1461    21.4585 C             1 RES     \\n     608 C            8.1865    54.1243    22.7076 C             1 RES     \\n     609 C            7.9859    55.1750    23.6117 C             1 RES     \\n     610 S            8.7905    55.1482    25.2102 S             1 RES     \\n     611 C            7.1540    56.2464    23.2630 C             1 RES     \\n     612 C            6.5254    56.2665    22.0135 C             1 RES     \\n     613 H            7.7128    53.3339    20.7602 H             1 RES     \\n     614 H            8.8282    53.2930    22.9706 H             1 RES     \\n     615 H            6.9944    57.0619    23.9569 H             1 RES     \\n     616 H            5.8828    57.0949    21.7445 H             1 RES     \\n     617 C            9.6349    55.1549    26.7544 C             1 RES     \\n     618 C           10.4652    54.0842    27.1014 C             1 RES     \\n     619 C           11.0945    54.0624    28.3505 C             1 RES     \\n     620 C           10.8939    55.1131    29.2546 C             1 RES     \\n     621 S           11.6986    55.0863    30.8531 S             1 RES     \\n     622 C           10.0620    56.1845    28.9059 C             1 RES     \\n     623 C            9.4334    56.2046    27.6564 C             1 RES     \\n     624 H           10.6208    53.2720    26.4031 H             1 RES     \\n     625 H           11.7363    53.2311    28.6135 H             1 RES     \\n     626 H            9.9024    57.0000    29.5998 H             1 RES     \\n     627 H            8.7909    57.0330    27.3874 H             1 RES     \\n     628 C           12.5430    55.0930    32.3973 C             1 RES     \\n     629 C           13.3732    54.0223    32.7443 C             1 RES     \\n     630 C           14.0025    54.0005    33.9934 C             1 RES     \\n     631 C           13.8019    55.0512    34.8975 C             1 RES     \\n     632 S           14.6066    55.0244    36.4960 S             1 RES     \\n     633 C           12.9700    56.1226    34.5488 C             1 RES     \\n     634 C           12.3415    56.1427    33.2993 C             1 RES     \\n     635 H           13.5288    53.2101    32.0460 H             1 RES     \\n     636 H           14.6443    53.1692    34.2564 H             1 RES     \\n     637 H           12.8104    56.9381    35.2427 H             1 RES     \\n     638 H           11.6989    56.9711    33.0303 H             1 RES     \\n     639 H            3.2940    55.2745    14.5087 H             1 RES     \\n     640 H           15.1314    55.0285    37.4559 H             1 RES     \\n@<TRIPOS>BOND\\n       1        1        2 1\\n       2        1        4 1\\n       3        1        5 1\\n       4        1        6 1\\n       5        2        3 1\\n       6        3        7 1\\n       7        3        8 1\\n       8        3        9 1\\n       9       10       11 1\\n      10       10       13 1\\n      11       10       14 1\\n      12       10       15 1\\n      13       11       12 1\\n      14       12       16 1\\n      15       12       17 1\\n      16       12       18 1\\n      17       19       20 1\\n      18       19       22 1\\n      19       19       23 1\\n      20       19       24 1\\n      21       20       21 1\\n      22       21       25 1\\n      23       21       26 1\\n      24       21       27 1\\n      25       28       29 1\\n      26       28       31 1\\n      27       28       32 1\\n      28       28       33 1\\n      29       29       30 1\\n      30       30       34 1\\n      31       30       35 1\\n      32       30       36 1\\n      33       37       38 1\\n      34       37       40 1\\n      35       37       41 1\\n      36       37       42 1\\n      37       38       39 1\\n      38       39       43 1\\n      39       39       44 1\\n      40       39       45 1\\n      41       46       47 1\\n      42       46       49 1\\n      43       46       50 1\\n      44       46       51 1\\n      45       47       48 1\\n      46       48       52 1\\n      47       48       53 1\\n      48       48       54 1\\n      49       55       56 1\\n      50       55       58 1\\n      51       55       59 1\\n      52       55       60 1\\n      53       56       57 1\\n      54       57       61 1\\n      55       57       62 1\\n      56       57       63 1\\n      57       64       65 1\\n      58       64       67 1\\n      59       64       68 1\\n      60       64       69 1\\n      61       65       66 1\\n      62       66       70 1\\n      63       66       71 1\\n      64       66       72 1\\n      65       73       74 1\\n      66       73       76 1\\n      67       73       77 1\\n      68       73       78 1\\n      69       74       75 1\\n      70       75       79 1\\n      71       75       80 1\\n      72       75       81 1\\n      73       82       83 1\\n      74       82       85 1\\n      75       82       86 1\\n      76       82       87 1\\n      77       83       84 1\\n      78       84       88 1\\n      79       84       89 1\\n      80       84       90 1\\n      81       91       92 1\\n      82       91       94 1\\n      83       91       95 1\\n      84       91       96 1\\n      85       92       93 1\\n      86       93       97 1\\n      87       93       98 1\\n      88       93       99 1\\n      89      100      101 1\\n      90      100      103 1\\n      91      100      104 1\\n      92      100      105 1\\n      93      101      102 1\\n      94      102      106 1\\n      95      102      107 1\\n      96      102      108 1\\n      97      109      110 1\\n      98      109      112 1\\n      99      109      113 1\\n     100      109      114 1\\n     101      110      111 1\\n     102      111      115 1\\n     103      111      116 1\\n     104      111      117 1\\n     105      118      119 1\\n     106      118      121 1\\n     107      118      122 1\\n     108      118      123 1\\n     109      119      120 1\\n     110      120      124 1\\n     111      120      125 1\\n     112      120      126 1\\n     113      127      128 1\\n     114      127      130 1\\n     115      127      131 1\\n     116      127      132 1\\n     117      128      129 1\\n     118      129      133 1\\n     119      129      134 1\\n     120      129      135 1\\n     121      136      137 1\\n     122      136      139 1\\n     123      136      140 1\\n     124      136      141 1\\n     125      137      138 1\\n     126      138      142 1\\n     127      138      143 1\\n     128      138      144 1\\n     129      145      146 1\\n     130      145      148 1\\n     131      145      149 1\\n     132      145      150 1\\n     133      146      147 1\\n     134      147      151 1\\n     135      147      152 1\\n     136      147      153 1\\n     137      154      155 1\\n     138      154      157 1\\n     139      154      158 1\\n     140      154      159 1\\n     141      155      156 1\\n     142      156      160 1\\n     143      156      161 1\\n     144      156      162 1\\n     145      163      164 1\\n     146      163      166 1\\n     147      163      167 1\\n     148      163      168 1\\n     149      164      165 1\\n     150      165      169 1\\n     151      165      170 1\\n     152      165      171 1\\n     153      172      173 1\\n     154      172      175 1\\n     155      172      176 1\\n     156      172      177 1\\n     157      173      174 1\\n     158      174      178 1\\n     159      174      179 1\\n     160      174      180 1\\n     161      181      182 1\\n     162      181      187 1\\n     163      181      225 1\\n     164      182      183 1\\n     165      182      188 1\\n     166      183      184 1\\n     167      183      189 1\\n     168      184      185 1\\n     169      184      186 1\\n     170      185      192 1\\n     171      186      187 1\\n     172      186      190 1\\n     173      187      191 1\\n     174      192      193 1\\n     175      192      198 1\\n     176      193      194 1\\n     177      193      199 1\\n     178      194      195 1\\n     179      194      200 1\\n     180      195      196 1\\n     181      195      197 1\\n     182      196      203 1\\n     183      197      198 1\\n     184      197      201 1\\n     185      198      202 1\\n     186      203      204 1\\n     187      203      209 1\\n     188      204      205 1\\n     189      204      210 1\\n     190      205      206 1\\n     191      205      211 1\\n     192      206      207 1\\n     193      206      208 1\\n     194      207      214 1\\n     195      208      209 1\\n     196      208      212 1\\n     197      209      213 1\\n     198      214      215 1\\n     199      214      220 1\\n     200      215      216 1\\n     201      215      221 1\\n     202      216      217 1\\n     203      216      222 1\\n     204      217      218 1\\n     205      217      219 1\\n     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250      256 1\\n     239      251      252 1\\n     240      251      257 1\\n     241      252      253 1\\n     242      252      254 1\\n     243      253      260 1\\n     244      254      255 1\\n     245      254      258 1\\n     246      255      259 1\\n     247      260      261 1\\n     248      260      266 1\\n     249      261      262 1\\n     250      261      267 1\\n     251      262      263 1\\n     252      262      268 1\\n     253      263      264 1\\n     254      263      265 1\\n     255      264      272 1\\n     256      265      266 1\\n     257      265      269 1\\n     258      266      270 1\\n     259      273      274 1\\n     260      273      279 1\\n     261      273      317 1\\n     262      274      275 1\\n     263      274      280 1\\n     264      275      276 1\\n     265      275      281 1\\n     266      276      277 1\\n     267      276      278 1\\n     268      277      284 1\\n     269      278      279 1\\n     270      278      282 1\\n     271      279      283 1\\n     272      284      285 1\\n     273      284      290 1\\n     274      285      286 1\\n     275      285      291 1\\n     276      286      287 1\\n     277      286      292 1\\n     278      287      288 1\\n     279      287      289 1\\n     280      288      295 1\\n     281      289      290 1\\n     282      289      293 1\\n     283      290      294 1\\n     284      295      296 1\\n     285      295      301 1\\n     286      296      297 1\\n     287      296      302 1\\n     288      297      298 1\\n     289      297      303 1\\n     290      298      299 1\\n     291      298      300 1\\n     292      299      306 1\\n     293      300      301 1\\n     294      300      304 1\\n     295      301      305 1\\n     296      306      307 1\\n     297      306      312 1\\n     298      307      308 1\\n     299      307      313 1\\n     300      308      309 1\\n     301      308      314 1\\n     302      309      310 1\\n     303      309      311 1\\n     304      310      318 1\\n     305      311      312 1\\n     306      311      315 1\\n     307      312      316 1\\n     308      319      320 1\\n     309      319      325 1\\n     310      319      363 1\\n     311      320      321 1\\n     312      320      326 1\\n     313      321      322 1\\n     314      321      327 1\\n     315      322      323 1\\n     316      322      324 1\\n     317      323      330 1\\n     318      324      325 1\\n     319      324      328 1\\n     320      325      329 1\\n     321      330      331 1\\n     322      330      336 1\\n     323      331      332 1\\n     324      331      337 1\\n     325      332      333 1\\n     326      332      338 1\\n     327      333      334 1\\n     328      333      335 1\\n     329      334      341 1\\n     330      335      336 1\\n     331      335      339 1\\n     332      336      340 1\\n     333      341      342 1\\n     334      341      347 1\\n     335      342      343 1\\n     336      342      348 1\\n     337      343      344 1\\n     338      343      349 1\\n     339      344      345 1\\n     340      344      346 1\\n     341      345      352 1\\n     342      346      347 1\\n     343      346      350 1\\n     344      347      351 1\\n     345      352      353 1\\n     346      352      358 1\\n     347      353      354 1\\n     348      353      359 1\\n     349      354      355 1\\n     350      354      360 1\\n     351      355      356 1\\n     352      355      357 1\\n     353      356      364 1\\n     354      357      358 1\\n     355      357      361 1\\n     356      358      362 1\\n     357      365      366 1\\n     358      365      371 1\\n     359      365      409 1\\n     360      366      367 1\\n     361      366      372 1\\n     362      367      368 1\\n     363      367      373 1\\n     364      368      369 1\\n     365      368      370 1\\n     366      369      376 1\\n     367      370      371 1\\n     368      370      374 1\\n     369      371      375 1\\n     370      376      377 1\\n     371      376      382 1\\n     372      377      378 1\\n     373      377      383 1\\n     374      378      379 1\\n     375      378      384 1\\n     376      379      380 1\\n     377      379      381 1\\n     378      380      387 1\\n     379      381      382 1\\n     380      381      385 1\\n     381      382      386 1\\n     382      387      388 1\\n     383      387      393 1\\n     384      388      389 1\\n     385      388      394 1\\n     386      389      390 1\\n     387      389      395 1\\n     388      390      391 1\\n     389      390      392 1\\n     390      391      398 1\\n     391      392      393 1\\n     392      392      396 1\\n     393      393      397 1\\n     394      398      399 1\\n     395      398      404 1\\n     396      399      400 1\\n     397      399      405 1\\n     398      400      401 1\\n     399      400      406 1\\n     400      401      402 1\\n     401      401      403 1\\n     402      402      410 1\\n     403      403      404 1\\n     404      403      407 1\\n     405      404      408 1\\n     406      411      412 1\\n     407      411      417 1\\n     408      411      455 1\\n     409      412      413 1\\n     410      412      418 1\\n     411      413      414 1\\n     412      413      419 1\\n     413      414      415 1\\n     414      414      416 1\\n     415      415      422 1\\n     416      416      417 1\\n     417      416      420 1\\n     418      417      421 1\\n     419      422      423 1\\n     420      422      428 1\\n     421      423      424 1\\n     422      423      429 1\\n     423      424      425 1\\n     424      424      430 1\\n     425      425      426 1\\n     426      425      427 1\\n     427      426      433 1\\n     428      427      428 1\\n     429      427      431 1\\n     430      428      432 1\\n     431      433      434 1\\n     432      433      439 1\\n     433      434      435 1\\n     434      434      440 1\\n     435      435      436 1\\n     436      435      441 1\\n     437      436      437 1\\n     438      436      438 1\\n     439      437      444 1\\n     440      438      439 1\\n     441      438      442 1\\n     442      439      443 1\\n     443      444      445 1\\n     444      444      450 1\\n     445      445      446 1\\n     446      445      451 1\\n     447      446      447 1\\n     448      446      452 1\\n     449      447      448 1\\n     450      447      449 1\\n     451      448      456 1\\n     452      449      450 1\\n     453      449      453 1\\n     454      450      454 1\\n     455      457      458 1\\n     456      457      463 1\\n     457      457      501 1\\n     458      458      459 1\\n     459      458      464 1\\n     460      459      460 1\\n     461      459      465 1\\n     462      460      461 1\\n     463      460      462 1\\n     464      461      468 1\\n     465      462      463 1\\n     466      462      466 1\\n     467      463      467 1\\n     468      468      469 1\\n     469      468      474 1\\n     470      469      470 1\\n     471      469      475 1\\n     472      470      471 1\\n     473      470      476 1\\n     474      471      472 1\\n     475      471      473 1\\n     476      472      479 1\\n     477      473      474 1\\n     478      473      477 1\\n     479      474      478 1\\n     480      479      480 1\\n     481      479      485 1\\n     482      480      481 1\\n     483      480      486 1\\n     484      481      482 1\\n     485      481      487 1\\n     486      482      483 1\\n     487      482      484 1\\n     488      483      490 1\\n     489      484      485 1\\n     490      484      488 1\\n     491      485      489 1\\n     492      490      491 1\\n     493      490      496 1\\n     494      491      492 1\\n     495      491      497 1\\n     496      492      493 1\\n     497      492      498 1\\n     498      493      494 1\\n     499      493      495 1\\n     500      494      502 1\\n     501      495      496 1\\n     502      495      499 1\\n     503      496      500 1\\n     504      503      504 1\\n     505      503      509 1\\n     506      503      547 1\\n     507      504      505 1\\n     508      504      510 1\\n     509      505      506 1\\n     510      505      511 1\\n     511      506      507 1\\n     512      506      508 1\\n     513      507      514 1\\n     514      508      509 1\\n     515      508      512 1\\n     516      509      513 1\\n     517      514      515 1\\n     518      514      520 1\\n     519      515      516 1\\n     520      515      521 1\\n     521      516      517 1\\n     522      516      522 1\\n     523      517      518 1\\n     524      517      519 1\\n     525      518      525 1\\n     526      519      520 1\\n     527      519      523 1\\n     528      520      524 1\\n     529      525      526 1\\n     530      525      531 1\\n     531      526      527 1\\n     532      526      532 1\\n     533      527      528 1\\n     534      527      533 1\\n     535      528      529 1\\n     536      528      530 1\\n     537      529      536 1\\n     538      530      531 1\\n     539      530      534 1\\n     540      531      535 1\\n     541      536      537 1\\n     542      536      542 1\\n     543      537      538 1\\n     544      537      543 1\\n     545      538      539 1\\n     546      538      544 1\\n     547      539      540 1\\n     548      539      541 1\\n     549      540      548 1\\n     550      541      542 1\\n     551      541      545 1\\n     552      542      546 1\\n     553      549      550 1\\n     554      549      555 1\\n     555      549      593 1\\n     556      550      551 1\\n     557      550      556 1\\n     558      551      552 1\\n     559      551      557 1\\n     560      552      553 1\\n     561      552      554 1\\n     562      553      560 1\\n     563      554      555 1\\n     564      554      558 1\\n     565      555      559 1\\n     566      560      561 1\\n     567      560      566 1\\n     568      561      562 1\\n     569      561      567 1\\n     570      562      563 1\\n     571      562      568 1\\n     572      563      564 1\\n     573      563      565 1\\n     574      564      571 1\\n     575      565      566 1\\n     576      565      569 1\\n     577      566      570 1\\n     578      571      572 1\\n     579      571      577 1\\n     580      572      573 1\\n     581      572      578 1\\n     582      573      574 1\\n     583      573      579 1\\n     584      574      575 1\\n     585      574      576 1\\n     586      575      582 1\\n     587      576      577 1\\n     588      576      580 1\\n     589      577      581 1\\n     590      582      583 1\\n     591      582      588 1\\n     592      583      584 1\\n     593      583      589 1\\n     594      584      585 1\\n     595      584      590 1\\n     596      585      586 1\\n     597      585      587 1\\n     598      586      594 1\\n     599      587      588 1\\n     600      587      591 1\\n     601      588      592 1\\n     602      595      596 1\\n     603      595      601 1\\n     604      595      639 1\\n     605      596      597 1\\n     606      596      602 1\\n     607      597      598 1\\n     608      597      603 1\\n     609      598      599 1\\n     610      598      600 1\\n     611      599      606 1\\n     612      600      601 1\\n     613      600      604 1\\n     614      601      605 1\\n     615      606      607 1\\n     616      606      612 1\\n     617      607      608 1\\n     618      607      613 1\\n     619      608      609 1\\n     620      608      614 1\\n     621      609      610 1\\n     622      609      611 1\\n     623      610      617 1\\n     624      611      612 1\\n     625      611      615 1\\n     626      612      616 1\\n     627      617      618 1\\n     628      617      623 1\\n     629      618      619 1\\n     630      618      624 1\\n     631      619      620 1\\n     632      619      625 1\\n     633      620      621 1\\n     634      620      622 1\\n     635      621      628 1\\n     636      622      623 1\\n     637      622      626 1\\n     638      623      627 1\\n     639      628      629 1\\n     640      628      634 1\\n     641      629      630 1\\n     642      629      635 1\\n     643      630      631 1\\n     644      630      636 1\\n     645      631      632 1\\n     646      631      633 1\\n     647      632      640 1\\n     648      633      634 1\\n     649      633      637 1\\n     650      634      638 1\\n@<TRIPOS>SUBSTRUCTURE\\n       1 RES             1 RESIDUE    0 **** ROOT      0\\n\",\"mol2\");\n\tviewer_17056072945965133.setStyle({\"stick\": {\"radius\": 0.2, \"color\": \"grey\"}, \"sphere\": {\"scale\": 0.3, \"colorscheme\": {}}});\n\tviewer_17056072945965133.zoomTo();\nviewer_17056072945965133.render();\n});\n</script>",
      "text/html": [
       "<div id=\"3dmolviewer_17056072945965133\"  style=\"position: relative; width: 640px; height: 480px;\">\n",
       "        <p id=\"3dmolwarning_17056072945965133\" style=\"background-color:#ffcccc;color:black\">You appear to be running in JupyterLab (or JavaScript failed to load for some other reason).  You need to install the 3dmol extension: <br>\n",
       "        <tt>jupyter labextension install jupyterlab_3dmol</tt></p>\n",
       "        </div>\n",
       "<script>\n",
       "\n",
       "var loadScriptAsync = function(uri){\n",
       "  return new Promise((resolve, reject) => {\n",
       "    //this is to ignore the existence of requirejs amd\n",
       "    var savedexports, savedmodule;\n",
       "    if (typeof exports !== 'undefined') savedexports = exports;\n",
       "    else exports = {}\n",
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       "\n",
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       "$3Dmolpromise = null;\n",
       "  $3Dmolpromise = loadScriptAsync('https://cdnjs.cloudflare.com/ajax/libs/3Dmol/2.0.4/3Dmol-min.js');\n",
       "}\n",
       "\n",
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       "var warn = document.getElementById(\"3dmolwarning_17056072945965133\");\n",
       "if(warn) {\n",
       "    warn.parentNode.removeChild(warn);\n",
       "}\n",
       "$3Dmolpromise.then(function() {\n",
       "viewer_17056072945965133 = $3Dmol.createViewer(document.getElementById(\"3dmolviewer_17056072945965133\"),{backgroundColor:\"white\"});\n",
       "viewer_17056072945965133.zoomTo();\n",
       "\tviewer_17056072945965133.addModel(\"@<TRIPOS>MOLECULE\\nRES\\n640 650 1 0 1\\nSMALL\\nNO_CHARGES\\n@<TRIPOS>CRYSIN\\n  110.9774   110.9774   110.9774    90.0000    90.0000    90.0000 1 1\\n@<TRIPOS>ATOM\\n       1 C            2.9655    24.9452    92.2179 C             1 RES     \\n       2 O            3.6563    24.8169    93.4400 O             1 RES     \\n       3 C            2.7319    24.5388    94.4672 C             1 RES     \\n       4 H            2.4456    23.9992    91.9470 H             1 RES     \\n       5 H            3.7015    25.1638    91.4171 H             1 RES     \\n       6 H            2.2428    25.7909    92.2498 H             1 RES     \\n       7 H            2.2026    23.5770    94.2842 H             1 RES     \\n       8 H            2.0001    25.3688    94.5870 H             1 RES     \\n       9 H            3.2854    24.4397    95.4235 H             1 RES     \\n      10 C           52.2953    25.9117    62.5167 C             1 RES     \\n      11 O           50.9883    26.0843    63.0159 O             1 RES     \\n      12 C           50.8280    27.4182    63.4423 C             1 RES     \\n      13 H           52.4797    26.5648    61.6346 H             1 RES     \\n      14 H           52.4107    24.8596    62.1844 H             1 RES     \\n      15 H           53.0568    26.1001    63.3062 H             1 RES     \\n      16 H           50.9553    28.1303    62.5965 H             1 RES     \\n      17 H           51.5321    27.6652    64.2681 H             1 RES     \\n      18 H           49.7971    27.5430    63.8328 H             1 RES     \\n      19 C           10.5106     4.0463    81.9198 C             1 RES     \\n      20 O           10.6048     5.3595    82.4235 O             1 RES     \\n      21 C            9.7585     6.2037    81.6765 C             1 RES     \\n      22 H            9.4758     3.6490    82.0201 H             1 RES     \\n      23 H           11.1799     3.3909    82.5140 H             1 RES     \\n      24 H           10.8455     3.9958    80.8596 H             1 RES     \\n      25 H            8.6943     5.8907    81.7670 H             1 RES     \\n      26 H           10.0643     6.2376    80.6069 H             1 RES     \\n      27 H            9.8402     7.2335    82.0808 H             1 RES     \\n      28 C           99.6744    96.6483    72.9907 C             1 RES     \\n      29 O           98.8827    95.9104    73.8938 O             1 RES     \\n      30 C           97.7918    95.3479    73.2005 C             1 RES     \\n      31 H          100.0921    95.9944    72.1928 H             1 RES     \\n      32 H          100.5291    97.0863    73.5460 H             1 RES     \\n      33 H           99.0986    97.4889    72.5429 H             1 RES     \\n      34 H           98.1358    94.6433    72.4107 H             1 RES     \\n      35 H           97.1424    96.1378    72.7612 H             1 RES     \\n      36 H           97.1760    94.7699    73.9198 H             1 RES     \\n      37 C          108.0813    38.8116     3.7588 C             1 RES     \\n      38 O          108.7770    37.6049     3.9751 O             1 RES     \\n      39 C          108.3316    36.6411     3.0479 C             1 RES     \\n      40 H          108.2807    39.2155     2.7410 H             1 RES     \\n      41 H          108.4390    39.5624     4.4930 H             1 RES     \\n      42 H          106.9875    38.6808     3.9179 H             1 RES     \\n      43 H          108.5406    36.9601     2.0024 H             1 RES     \\n      44 H          107.2477    36.4254     3.1795 H             1 RES     \\n      45 H          108.8850    35.6964     3.2267 H             1 RES     \\n      46 C           16.3096    71.7929   104.7843 C             1 RES     \\n      47 O           16.6833    73.1106   105.1176 O             1 RES     \\n      48 C           18.0582    73.2816   104.8580 C             1 RES     \\n      49 H           16.4690    71.5899   103.7017 H             1 RES     \\n      50 H           15.2270    71.6691   104.9923 H             1 RES     \\n      51 H           16.8580    71.0489   105.4044 H             1 RES     \\n      52 H           18.2861    73.1366   103.7783 H             1 RES     \\n      53 H           18.6748    72.5959   105.4811 H             1 RES     \\n      54 H           18.3415    74.3208   105.1233 H             1 RES     \\n      55 C            2.9369   105.5478   107.7149 C             1 RES     \\n      56 O            3.7191   106.7022   107.5086 O             1 RES     \\n      57 C            2.9713   107.8397   107.8746 C             1 RES     \\n      58 H            2.6636   105.4321   108.7876 H             1 RES     \\n      59 H            3.5343   104.6595   107.4239 H             1 RES     \\n      60 H            2.0230   105.5608   107.0799 H             1 RES     \\n      61 H            2.6990   107.8135   108.9534 H             1 RES     \\n      62 H            2.0589   107.9422   107.2456 H             1 RES     \\n      63 H            3.5955   108.7416   107.7086 H             1 RES     \\n      64 C            2.6282    16.0735     2.8456 C             1 RES     \\n      65 O            3.9933    16.2876     3.1239 O             1 RES     \\n      66 C            4.1112    17.2310     4.1647 C             1 RES     \\n      67 H            2.0965    15.6573     3.7303 H             1 RES     \\n      68 H            2.5468    15.3304     2.0260 H             1 RES     \\n      69 H            2.1351    17.0097     2.5004 H             1 RES     \\n      70 H            3.6374    16.8602     5.1010 H             1 RES     \\n      71 H            3.6763    18.2124     3.8708 H             1 RES     \\n      72 H            5.1884    17.3919     4.3756 H             1 RES     \\n      73 C           15.4367    10.9554   104.5562 C             1 RES     \\n      74 O           16.2447    11.1732   103.4219 O             1 RES     \\n      75 C           17.4508    11.7829   103.8226 C             1 RES     \\n      76 H           15.9310    10.2669   105.2775 H             1 RES     \\n      77 H           14.4911    10.4759   104.2299 H             1 RES     \\n      78 H           15.1723    11.9153   105.0536 H             1 RES     \\n      79 H           18.0238    11.1269   104.5154 H             1 RES     \\n      80 H           17.2650    12.7752   104.2911 H             1 RES     \\n      81 H           18.0785    11.9495   102.9233 H             1 RES     \\n      82 C            5.5005   107.2082   102.7001 C             1 RES     \\n      83 O            6.3030   106.0831   102.4225 O             1 RES     \\n      84 C            7.6050   106.3109   102.9124 C             1 RES     \\n      85 H            5.4151   107.3824   103.7960 H             1 RES     \\n      86 H            4.4791   107.0186   102.3107 H             1 RES     \\n      87 H            5.8907   108.1177   102.1909 H             1 RES     \\n      88 H            7.6020   106.4502   104.0166 H             1 RES     \\n      89 H            8.0774   107.1852   102.4113 H             1 RES     \\n      90 H            8.2276   105.4203   102.6890 H             1 RES     \\n      91 C           31.9112    89.9139     3.3120 C             1 RES     \\n      92 O           31.5154    88.6992     3.9076 O             1 RES     \\n      93 C           30.2309    88.3522     3.4421 C             1 RES     \\n      94 H           31.9759    89.8182     2.2050 H             1 RES     \\n      95 H           32.9222    90.1775     3.6849 H             1 RES     \\n      96 H           31.2234    90.7431     3.5912 H             1 RES     \\n      97 H           30.2298    88.1957     2.3402 H             1 RES     \\n      98 H           29.4775    89.1204     3.7266 H             1 RES     \\n      99 H           29.9294    87.3957     3.9164 H             1 RES     \\n     100 C            2.6358    31.4527    15.5055 C             1 RES     \\n     101 O            2.5026    31.4320    16.9087 O             1 RES     \\n     102 C            3.0162    30.2166    17.4047 C             1 RES     \\n     103 H            3.7049    31.3972    15.2009 H             1 RES     \\n     104 H            2.2289    32.4123    15.1259 H             1 RES     \\n     105 H            2.0535    30.6304    15.0328 H             1 RES     \\n     106 H            4.1001    30.1126    17.1742 H             1 RES     \\n     107 H            2.4485    29.3462    17.0063 H             1 RES     \\n     108 H            2.9067    30.2109    18.5086 H             1 RES     \\n     109 C            5.1781     2.9884     2.7695 C             1 RES     \\n     110 O            6.4095     2.9607     3.4549 O             1 RES     \\n     111 C            6.5516     4.1489     4.2000 C             1 RES     \\n     112 H            4.3223     3.0374     3.4794 H             1 RES     \\n     113 H            5.0766     2.0499     2.1869 H             1 RES     \\n     114 H            5.1357     3.8366     2.0502 H             1 RES     \\n     115 H            5.7493     4.2433     4.9656 H             1 RES     \\n     116 H            6.5631     5.0423     3.5364 H             1 RES     \\n     117 H            7.5229     4.1166     4.7350 H             1 RES     \\n     118 C          107.8336    26.9041   107.0377 C             1 RES     \\n     119 O          108.7966    27.7786   107.5807 O             1 RES     \\n     120 C          108.1508    28.9324   108.0695 C             1 RES     \\n     121 H          107.1071    26.5724   107.8129 H             1 RES     \\n     122 H          108.3519    26.0005   106.6562 H             1 RES     \\n     123 H          107.3007    27.3728   106.1804 H             1 RES     \\n     124 H          107.4366    28.6801   108.8849 H             1 RES     \\n     125 H          107.6306    29.4803   107.2524 H             1 RES     \\n     126 H          108.9170    29.6131   108.4942 H             1 RES     \\n     127 C          105.5685     7.6731     2.5813 C             1 RES     \\n     128 O          106.8070     7.1023     2.2244 O             1 RES     \\n     129 C          107.8454     7.9812     2.5936 C             1 RES     \\n     130 H          105.4966     7.8255     3.6814 H             1 RES     \\n     131 H          104.7591     6.9740     2.2866 H             1 RES     \\n     132 H          105.3964     8.6322     2.0437 H             1 RES     \\n     133 H          107.8624     8.1459     3.6942 H             1 RES     \\n     134 H          107.7622     8.9523     2.0562 H             1 RES     \\n     135 H          108.8146     7.5228     2.3087 H             1 RES     \\n     136 C          107.7636     3.8156   107.4741 C             1 RES     \\n     137 O          106.5795     3.1417   107.8358 O             1 RES     \\n     138 C          105.4745     3.9802   107.5845 C             1 RES     \\n     139 H          107.7739     4.0587   106.3881 H             1 RES     \\n     140 H          108.6261     3.1476   107.6758 H             1 RES     \\n     141 H          107.9042     4.7381   108.0807 H             1 RES     \\n     142 H          105.3954     4.2301   106.5028 H             1 RES     \\n     143 H          105.5257     4.9090   108.1955 H             1 RES     \\n     144 H          104.5488     3.4408   107.8722 H             1 RES     \\n     145 C          104.1926     2.6940    10.7203 C             1 RES     \\n     146 O          103.1757     1.9794    11.3854 O             1 RES     \\n     147 C          101.9511     2.6585    11.2239 C             1 RES     \\n     148 H          103.9921     2.7579     9.6274 H             1 RES     \\n     149 H          105.1510     2.1515    10.8537 H             1 RES     \\n     150 H          104.3196     3.7116    11.1526 H             1 RES     \\n     151 H          101.6630     2.7213    10.1507 H             1 RES     \\n     152 H          101.9905     3.6746    11.6762 H             1 RES     \\n     153 H          101.1585     2.0882    11.7505 H             1 RES     \\n     154 C           65.1024     4.3185     2.7059 C             1 RES     \\n     155 O           64.3727     3.7364     3.7622 O             1 RES     \\n     156 C           65.2209     2.8815     4.4948 C             1 RES     \\n     157 H           65.9436     4.9378     3.0898 H             1 RES     \\n     158 H           64.4262     4.9886     2.1363 H             1 RES     \\n     159 H           65.4795     3.5440     2.0012 H             1 RES     \\n     160 H           66.0669     3.4445     4.9485 H             1 RES     \\n     161 H           65.6024     2.0508     3.8599 H             1 RES     \\n     162 H           64.6373     2.4292     5.3228 H             1 RES     \\n     163 C          108.1597     4.2225     2.8400 C             1 RES     \\n     164 O          108.5355     4.0091     4.1817 O             1 RES     \\n     165 C          108.1567     2.7072     4.5671 C             1 RES     \\n     166 H          108.6782     3.5122     2.1579 H             1 RES     \\n     167 H          108.4619     5.2490     2.5472 H             1 RES     \\n     168 H          107.0564     4.1483     2.7133 H             1 RES     \\n     169 H          108.6749     1.9376     3.9524 H             1 RES     \\n     170 H          107.0534     2.5739     4.5081 H             1 RES     \\n     171 H          108.4570     2.5498     5.6234 H             1 RES     \\n     172 C          108.0969     2.6622    80.9674 C             1 RES     \\n     173 O          108.5142     4.0075    80.9115 O             1 RES     \\n     174 C          107.4085     4.8460    81.1593 C             1 RES     \\n     175 H          107.7054     2.4029    81.9764 H             1 RES     \\n     176 H          108.9737     2.0116    80.7710 H             1 RES     \\n     177 H          107.3347     2.4435    80.1865 H             1 RES     \\n     178 H          106.9900     4.6719    82.1758 H             1 RES     \\n     179 H          106.6196     4.7126    80.3858 H             1 RES     \\n     180 H          107.7477     5.9012    81.1132 H             1 RES     \\n     181 C            9.9666    23.3188    42.9187 C             1 RES     \\n     182 C           11.1685    23.1635    43.6170 C             1 RES     \\n     183 C           11.1644    23.1114    45.0149 C             1 RES     \\n     184 C            9.9566    23.2151    45.7163 C             1 RES     \\n     185 S            9.9502    23.1485    47.5049 S             1 RES     \\n     186 C            8.7539    23.3702    45.0159 C             1 RES     \\n     187 C            8.7598    23.4221    43.6180 C             1 RES     \\n     188 H           12.1022    23.0836    43.0755 H             1 RES     \\n     189 H           12.0978    22.9913    45.5499 H             1 RES     \\n     190 H            7.8166    23.4510    45.5517 H             1 RES     \\n     191 H            7.8300    23.5423    43.0772 H             1 RES     \\n     192 C            9.9512    23.1510    49.2649 C             1 RES     \\n     193 C           11.1530    22.9957    49.9632 C             1 RES     \\n     194 C           11.1489    22.9436    51.3611 C             1 RES     \\n     195 C            9.9412    23.0473    52.0626 C             1 RES     \\n     196 S            9.9347    22.9807    53.8511 S             1 RES     \\n     197 C            8.7384    23.2025    51.3621 C             1 RES     \\n     198 C            8.7443    23.2544    49.9642 C             1 RES     \\n     199 H           12.0867    22.9158    49.4217 H             1 RES     \\n     200 H           12.0824    22.8235    51.8961 H             1 RES     \\n     201 H            7.8011    23.2832    51.8979 H             1 RES     \\n     202 H            7.8145    23.3745    49.4234 H             1 RES     \\n     203 C            9.9357    22.9833    55.6111 C             1 RES     \\n     204 C           11.1376    22.8280    56.3094 C             1 RES     \\n     205 C           11.1334    22.7759    57.7073 C             1 RES     \\n     206 C            9.9257    22.8796    58.4088 C             1 RES     \\n     207 S            9.9193    22.8129    60.1974 S             1 RES     \\n     208 C            8.7229    23.0347    57.7083 C             1 RES     \\n     209 C            8.7289    23.0866    56.3104 C             1 RES     \\n     210 H           12.0713    22.7480    55.7679 H             1 RES     \\n     211 H           12.0669    22.6558    58.2423 H             1 RES     \\n     212 H            7.7857    23.1155    58.2441 H             1 RES     \\n     213 H            7.7990    23.2068    55.7696 H             1 RES     \\n     214 C            9.9203    22.8155    61.9574 C             1 RES     \\n     215 C           11.1221    22.6602    62.6556 C             1 RES     \\n     216 C           11.1180    22.6081    64.0535 C             1 RES     \\n     217 C            9.9102    22.7118    64.7550 C             1 RES     \\n     218 S            9.9038    22.6452    66.5436 S             1 RES     \\n     219 C            8.7075    22.8670    64.0545 C             1 RES     \\n     220 C            8.7134    22.9188    62.6566 C             1 RES     \\n     221 H           12.0558    22.5803    62.1141 H             1 RES     \\n     222 H           12.0515    22.4880    64.5886 H             1 RES     \\n     223 H            7.7702    22.9477    64.5903 H             1 RES     \\n     224 H            7.7836    23.0390    62.1158 H             1 RES     \\n     225 H            9.9660    23.3172    41.8247 H             1 RES     \\n     226 H            9.9044    22.6468    67.6376 H             1 RES     \\n     227 C          104.6181    94.0818    45.1435 C             1 RES     \\n     228 C          103.8582    92.9385    44.8760 C             1 RES     \\n     229 C          103.1604    92.8282    43.6687 C             1 RES     \\n     230 C          103.2219    93.8629    42.7269 C             1 RES     \\n     231 S          102.3295    93.7228    41.1817 S             1 RES     \\n     232 C          103.9834    95.0071    42.9958 C             1 RES     \\n     233 C          104.6806    95.1157    44.2037 C             1 RES     \\n     234 H          103.8101    92.1386    45.6036 H             1 RES     \\n     235 H          102.5737    91.9409    43.4674 H             1 RES     \\n     236 H          104.0354    95.8107    42.2723 H             1 RES     \\n     237 H          105.2688    96.0003    44.4111 H             1 RES     \\n     238 C          101.3980    93.6148    39.6923 C             1 RES     \\n     239 C          100.6381    92.4714    39.4248 C             1 RES     \\n     240 C           99.9403    92.3612    38.2175 C             1 RES     \\n     241 C          100.0018    93.3959    37.2757 C             1 RES     \\n     242 S           99.1094    93.2558    35.7305 S             1 RES     \\n     243 C          100.7633    94.5400    37.5446 C             1 RES     \\n     244 C          101.4605    94.6487    38.7525 C             1 RES     \\n     245 H          100.5900    91.6716    40.1524 H             1 RES     \\n     246 H           99.3536    91.4739    38.0162 H             1 RES     \\n     247 H          100.8154    95.3437    36.8211 H             1 RES     \\n     248 H          102.0487    95.5332    38.9599 H             1 RES     \\n     249 C           98.1779    93.1477    34.2411 C             1 RES     \\n     250 C           97.4180    92.0044    33.9736 C             1 RES     \\n     251 C           96.7202    91.8941    32.7663 C             1 RES     \\n     252 C           96.7817    92.9288    31.8245 C             1 RES     \\n     253 S           95.8893    92.7887    30.2793 S             1 RES     \\n     254 C           97.5432    94.0730    32.0934 C             1 RES     \\n     255 C           98.2404    94.1816    33.3013 C             1 RES     \\n     256 H           97.3699    91.2045    34.7012 H             1 RES     \\n     257 H           96.1335    91.0068    32.5650 H             1 RES     \\n     258 H           97.5953    94.8767    31.3699 H             1 RES     \\n     259 H           98.8286    95.0662    33.5087 H             1 RES     \\n     260 C           94.9578    92.6807    28.7899 C             1 RES     \\n     261 C           94.1979    91.5373    28.5224 C             1 RES     \\n     262 C           93.5001    91.4271    27.3151 C             1 RES     \\n     263 C           93.5616    92.4618    26.3733 C             1 RES     \\n     264 S           92.6692    92.3217    24.8281 S             1 RES     \\n     265 C           94.3231    93.6059    26.6422 C             1 RES     \\n     266 C           95.0204    93.7146    27.8501 C             1 RES     \\n     267 H           94.1498    90.7375    29.2500 H             1 RES     \\n     268 H           92.9134    90.5398    27.1138 H             1 RES     \\n     269 H           94.3752    94.4096    25.9187 H             1 RES     \\n     270 H           95.6085    94.5991    28.0575 H             1 RES     \\n     271 H          105.1971    94.1490    46.0693 H             1 RES     \\n     272 H           92.0902    92.2545    23.9023 H             1 RES     \\n     273 C            6.4195   108.1578    92.8422 C             1 RES     \\n     274 C            6.2042   107.9188    91.4810 C             1 RES     \\n     275 C            7.2874   107.6514    90.6373 C             1 RES     \\n     276 C            8.5885   107.6231    91.1549 C             1 RES     \\n     277 S            9.9752   107.2809    90.0762 S             1 RES     \\n     278 C            8.8025   107.8622    92.5181 C             1 RES     \\n     279 C            7.7182   108.1295    93.3605 C             1 RES     \\n     280 H            5.1990   107.9409    91.0804 H             1 RES     \\n     281 H            7.1147   107.4674    89.5845 H             1 RES     \\n     282 H            9.8056   107.8418    92.9250 H             1 RES     \\n     283 H            7.8843   108.3144    94.4139 H             1 RES     \\n     284 C           11.3443   107.0116    89.0035 C             1 RES     \\n     285 C           11.1290   106.7726    87.6424 C             1 RES     \\n     286 C           12.2123   106.5052    86.7986 C             1 RES     \\n     287 C           13.5133   106.4769    87.3162 C             1 RES     \\n     288 S           14.9000   106.1347    86.2375 S             1 RES     \\n     289 C           13.7274   106.7160    88.6795 C             1 RES     \\n     290 C           12.6430   106.9833    89.5218 C             1 RES     \\n     291 H           10.1238   106.7947    87.2417 H             1 RES     \\n     292 H           12.0395   106.3212    85.7458 H             1 RES     \\n     293 H           14.7304   106.6956    89.0864 H             1 RES     \\n     294 H           12.8091   107.1683    90.5752 H             1 RES     \\n     295 C           16.2691   105.8654    85.1649 C             1 RES     \\n     296 C           16.0539   105.6264    83.8037 C             1 RES     \\n     297 C           17.1371   105.3590    82.9600 C             1 RES     \\n     298 C           18.4381   105.3307    83.4776 C             1 RES     \\n     299 S           19.8248   104.9885    82.3989 S             1 RES     \\n     300 C           18.6522   105.5698    84.8408 C             1 RES     \\n     301 C           17.5678   105.8371    85.6832 C             1 RES     \\n     302 H           15.0486   105.6485    83.4031 H             1 RES     \\n     303 H           16.9643   105.1750    81.9072 H             1 RES     \\n     304 H           19.6552   105.5494    85.2477 H             1 RES     \\n     305 H           17.7339   106.0221    86.7366 H             1 RES     \\n     306 C           21.1939   104.7192    81.3262 C             1 RES     \\n     307 C           20.9787   104.4803    79.9651 C             1 RES     \\n     308 C           22.0619   104.2128    79.1213 C             1 RES     \\n     309 C           23.3629   104.1845    79.6389 C             1 RES     \\n     310 S           24.7496   103.8423    78.5603 S             1 RES     \\n     311 C           23.5770   104.4236    81.0022 C             1 RES     \\n     312 C           22.4926   104.6909    81.8445 C             1 RES     \\n     313 H           19.9735   104.5023    79.5644 H             1 RES     \\n     314 H           21.8891   104.0289    78.0685 H             1 RES     \\n     315 H           24.5800   104.4032    81.4091 H             1 RES     \\n     316 H           22.6587   104.8759    82.8979 H             1 RES     \\n     317 H            5.5684   108.3252    93.5089 H             1 RES     \\n     318 H           25.6006   103.6749    77.8935 H             1 RES     \\n     319 C           29.8067    26.1559     1.9847 C             1 RES     \\n     320 C           28.4638    25.7651     1.9930 C             1 RES     \\n     321 C           28.1300    24.4068     2.0080 C             1 RES     \\n     322 C           29.1404    23.4370     2.0143 C             1 RES     \\n     323 S           28.7144    21.6987     2.0335 S             1 RES     \\n     324 C           30.4847    23.8297     2.0063 C             1 RES     \\n     325 C           30.8167    25.1885     1.9914 C             1 RES     \\n     326 H           27.6825    26.5141     1.9879 H             1 RES     \\n     327 H           27.0888    24.1103     2.0141 H             1 RES     \\n     328 H           31.2709    23.0854     2.0111 H             1 RES     \\n     329 H           31.8558    25.4914     1.9849 H             1 RES     \\n     330 C           28.2956    19.9900     1.9839 C             1 RES     \\n     331 C           26.9527    19.5992     1.9923 C             1 RES     \\n     332 C           26.6189    18.2408     2.0072 C             1 RES     \\n     333 C           27.6293    17.2710     2.0135 C             1 RES     \\n     334 S           27.2033    15.5327     2.0328 S             1 RES     \\n     335 C           28.9736    17.6637     2.0055 C             1 RES     \\n     336 C           29.3056    19.0225     1.9906 C             1 RES     \\n     337 H           26.1714    20.3482     1.9871 H             1 RES     \\n     338 H           25.5777    17.9444     2.0134 H             1 RES     \\n     339 H           29.7598    16.9195     2.0104 H             1 RES     \\n     340 H           30.3447    19.3254     1.9841 H             1 RES     \\n     341 C           26.7845    13.8240     1.9832 C             1 RES     \\n     342 C           25.4416    13.4332     1.9915 C             1 RES     \\n     343 C           25.1078    12.0748     2.0065 C             1 RES     \\n     344 C           26.1182    11.1050     2.0128 C             1 RES     \\n     345 S           25.6922     9.3667     2.0320 S             1 RES     \\n     346 C           27.4625    11.4978     2.0048 C             1 RES     \\n     347 C           27.7946    12.8565     1.9898 C             1 RES     \\n     348 H           24.6603    14.1822     1.9864 H             1 RES     \\n     349 H           24.0666    11.7784     2.0126 H             1 RES     \\n     350 H           28.2487    10.7535     2.0096 H             1 RES     \\n     351 H           28.8336    13.1594     1.9834 H             1 RES     \\n     352 C           25.2734     7.6580     1.9824 C             1 RES     \\n     353 C           23.9306     7.2672     1.9907 C             1 RES     \\n     354 C           23.5967     5.9088     2.0057 C             1 RES     \\n     355 C           24.6071     4.9390     2.0120 C             1 RES     \\n     356 S           24.1812     3.2007     2.0312 S             1 RES     \\n     357 C           25.9514     5.3318     2.0040 C             1 RES     \\n     358 C           26.2835     6.6906     1.9891 C             1 RES     \\n     359 H           23.1493     8.0162     1.9856 H             1 RES     \\n     360 H           22.5555     5.6124     2.0118 H             1 RES     \\n     361 H           26.7376     4.5875     2.0088 H             1 RES     \\n     362 H           27.3226     6.9934     1.9826 H             1 RES     \\n     363 H           30.0670    27.2181     2.0155 H             1 RES     \\n     364 H           23.9208     2.1386     2.0004 H             1 RES     \\n     365 C           30.2518   107.2174     8.0930 C             1 RES     \\n     366 C           30.9269   108.0998     7.2435 C             1 RES     \\n     367 C           32.2683   107.8709     6.9192 C             1 RES     \\n     368 C           32.9363   106.7581     7.4453 C             1 RES     \\n     369 S           34.6526   106.4643     7.0309 S             1 RES     \\n     370 C           32.2590   105.8752     8.2956 C             1 RES     \\n     371 C           30.9176   106.1055     8.6188 C             1 RES     \\n     372 H           30.4113   108.9601     6.8368 H             1 RES     \\n     373 H           32.7858   108.5575     6.2612 H             1 RES     \\n     374 H           32.7692   105.0130     8.7059 H             1 RES     \\n     375 H           30.3947   105.4230     9.2762 H             1 RES     \\n     376 C           36.3584   106.2128     6.6779 C             1 RES     \\n     377 C           37.0336   107.0952     5.8283 C             1 RES     \\n     378 C           38.3749   106.8664     5.5040 C             1 RES     \\n     379 C           39.0430   105.7536     6.0302 C             1 RES     \\n     380 S           40.7592   105.4597     5.6158 S             1 RES     \\n     381 C           38.3656   104.8706     6.8805 C             1 RES     \\n     382 C           37.0242   105.1009     7.2037 C             1 RES     \\n     383 H           36.5179   107.9555     5.4216 H             1 RES     \\n     384 H           38.8924   107.5530     4.8461 H             1 RES     \\n     385 H           38.8758   104.0084     7.2907 H             1 RES     \\n     386 H           36.5013   104.4184     7.8611 H             1 RES     \\n     387 C           42.4650   105.2083     5.2628 C             1 RES     \\n     388 C           43.1402   106.0906     4.4132 C             1 RES     \\n     389 C           44.4816   105.8618     4.0889 C             1 RES     \\n     390 C           45.1496   104.7490     4.6150 C             1 RES     \\n     391 S           46.8659   104.4552     4.2007 S             1 RES     \\n     392 C           44.4722   103.8661     5.4653 C             1 RES     \\n     393 C           43.1309   104.0964     5.7886 C             1 RES     \\n     394 H           42.6245   106.9509     4.0065 H             1 RES     \\n     395 H           44.9990   106.5484     3.4310 H             1 RES     \\n     396 H           44.9824   103.0038     5.8756 H             1 RES     \\n     397 H           42.6080   103.4138     6.4460 H             1 RES     \\n     398 C           48.5717   104.2037     3.8476 C             1 RES     \\n     399 C           49.2468   105.0861     2.9981 C             1 RES     \\n     400 C           50.5882   104.8572     2.6738 C             1 RES     \\n     401 C           51.2563   103.7444     3.1999 C             1 RES     \\n     402 S           52.9725   103.4506     2.7855 S             1 RES     \\n     403 C           50.5789   102.8615     4.0502 C             1 RES     \\n     404 C           49.2375   103.0918     4.3735 C             1 RES     \\n     405 H           48.7312   105.9464     2.5914 H             1 RES     \\n     406 H           51.1057   105.5438     2.0159 H             1 RES     \\n     407 H           51.0891   101.9993     4.4605 H             1 RES     \\n     408 H           48.7146   102.4093     5.0309 H             1 RES     \\n     409 H           29.1915   107.3737     8.3125 H             1 RES     \\n     410 H           54.0328   103.2943     2.5661 H             1 RES     \\n     411 C          100.9562    23.8741    54.2920 C             1 RES     \\n     412 C          101.7330    23.7392    55.4472 C             1 RES     \\n     413 C          102.1742    24.8769    56.1311 C             1 RES     \\n     414 C          101.8386    26.1521    55.6593 C             1 RES     \\n     415 S          102.4024    27.6086    56.5336 S             1 RES     \\n     416 C          101.0603    26.2858    54.5026 C             1 RES     \\n     417 C          100.6200    25.1470    53.8200 C             1 RES     \\n     418 H          101.9929    22.7539    55.8122 H             1 RES     \\n     419 H          102.7754    24.7662    57.0246 H             1 RES     \\n     420 H          100.7971    27.2685    54.1323 H             1 RES     \\n     421 H          100.0188    25.2509    52.9260 H             1 RES     \\n     422 C          103.0134    29.0405    57.3546 C             1 RES     \\n     423 C          103.7902    28.9056    58.5098 C             1 RES     \\n     424 C          104.2314    30.0433    59.1937 C             1 RES     \\n     425 C          103.8958    31.3185    58.7219 C             1 RES     \\n     426 S          104.4597    32.7749    59.5962 S             1 RES     \\n     427 C          103.1176    31.4522    57.5652 C             1 RES     \\n     428 C          102.6772    30.3134    56.8825 C             1 RES     \\n     429 H          104.0501    27.9203    58.8748 H             1 RES     \\n     430 H          104.8326    29.9326    60.0872 H             1 RES     \\n     431 H          102.8544    32.4348    57.1948 H             1 RES     \\n     432 H          102.0760    30.4173    55.9885 H             1 RES     \\n     433 C          105.0706    34.2068    60.4171 C             1 RES     \\n     434 C          105.8474    34.0719    61.5723 C             1 RES     \\n     435 C          106.2886    35.2097    62.2562 C             1 RES     \\n     436 C          105.9530    36.4849    61.7844 C             1 RES     \\n     437 S          106.5169    37.9413    62.6587 S             1 RES     \\n     438 C          105.1748    36.6185    60.6277 C             1 RES     \\n     439 C          104.7344    35.4798    59.9451 C             1 RES     \\n     440 H          106.1073    33.0867    61.9373 H             1 RES     \\n     441 H          106.8898    35.0989    63.1497 H             1 RES     \\n     442 H          104.9116    37.6012    60.2574 H             1 RES     \\n     443 H          104.1332    35.5837    59.0510 H             1 RES     \\n     444 C          107.1278    39.3732    63.4797 C             1 RES     \\n     445 C          107.9046    39.2383    64.6349 C             1 RES     \\n     446 C          108.3458    40.3760    65.3188 C             1 RES     \\n     447 C          108.0102    41.6513    64.8469 C             1 RES     \\n     448 S          108.5741    43.1077    65.7213 S             1 RES     \\n     449 C          107.2320    41.7849    63.6903 C             1 RES     \\n     450 C          106.7917    40.6461    63.0076 C             1 RES     \\n     451 H          108.1646    38.2531    64.9998 H             1 RES     \\n     452 H          108.9471    40.2653    66.2123 H             1 RES     \\n     453 H          106.9688    42.7676    63.3199 H             1 RES     \\n     454 H          106.1905    40.7501    62.1136 H             1 RES     \\n     455 H          100.5764    22.9840    53.7817 H             1 RES     \\n     456 H          108.9539    43.9977    66.2316 H             1 RES     \\n     457 C           95.7303    91.1582   104.9518 C             1 RES     \\n     458 C           95.6339    90.7454   103.6189 C             1 RES     \\n     459 C           95.8118    91.6705   102.5848 C             1 RES     \\n     460 C           96.0863    93.0110   102.8834 C             1 RES     \\n     461 S           96.3142    94.1954   101.5610 S             1 RES     \\n     462 C           96.1830    93.4229   104.2185 C             1 RES     \\n     463 C           96.0048    92.4965   105.2513 C             1 RES     \\n     464 H           95.4214    89.7096   103.3876 H             1 RES     \\n     465 H           95.7357    91.3451   101.5551 H             1 RES     \\n     466 H           96.3950    94.4575   104.4565 H             1 RES     \\n     467 H           96.0794    92.8155   106.2829 H             1 RES     \\n     468 C           96.4710    95.3729   100.2623 C             1 RES     \\n     469 C           96.3745    94.9601    98.9295 C             1 RES     \\n     470 C           96.5524    95.8851    97.8954 C             1 RES     \\n     471 C           96.8270    97.2256    98.1940 C             1 RES     \\n     472 S           97.0549    98.4101    96.8716 S             1 RES     \\n     473 C           96.9237    97.6376    99.5290 C             1 RES     \\n     474 C           96.7455    96.7112   100.5619 C             1 RES     \\n     475 H           96.1621    93.9243    98.6981 H             1 RES     \\n     476 H           96.4763    95.5597    96.8656 H             1 RES     \\n     477 H           97.1357    98.6722    99.7671 H             1 RES     \\n     478 H           96.8201    97.0302   101.5935 H             1 RES     \\n     479 C           97.2117    99.5875    95.5729 C             1 RES     \\n     480 C           97.1152    99.1747    94.2401 C             1 RES     \\n     481 C           97.2931   100.0998    93.2060 C             1 RES     \\n     482 C           97.5676   101.4403    93.5045 C             1 RES     \\n     483 S           97.7955   102.6247    92.1822 S             1 RES     \\n     484 C           97.6643   101.8522    94.8396 C             1 RES     \\n     485 C           97.4862   100.9258    95.8725 C             1 RES     \\n     486 H           96.9028    98.1390    94.0087 H             1 RES     \\n     487 H           97.2170    99.7744    92.1762 H             1 RES     \\n     488 H           97.8763   102.8868    95.0777 H             1 RES     \\n     489 H           97.5607   101.2448    96.9040 H             1 RES     \\n     490 C           97.9523   103.8022    90.8835 C             1 RES     \\n     491 C           97.8559   103.3894    89.5506 C             1 RES     \\n     492 C           98.0337   104.3145    88.5165 C             1 RES     \\n     493 C           98.3083   105.6549    88.8151 C             1 RES     \\n     494 S           98.5362   106.8394    87.4927 S             1 RES     \\n     495 C           98.4050   106.0669    90.1502 C             1 RES     \\n     496 C           98.2268   105.1405    91.1830 C             1 RES     \\n     497 H           97.6434   102.3536    89.3193 H             1 RES     \\n     498 H           97.9577   103.9891    87.4868 H             1 RES     \\n     499 H           98.6170   107.1015    90.3882 H             1 RES     \\n     500 H           98.3014   105.4595    92.2146 H             1 RES     \\n     501 H           95.6329    90.4263   105.7590 H             1 RES     \\n     502 H           98.6337   107.5713    86.6855 H             1 RES     \\n     503 C           64.5309     3.4328     8.9003 C             1 RES     \\n     504 C           65.4947     3.0214     9.8265 C             1 RES     \\n     505 C           66.6930     3.7320     9.9526 C             1 RES     \\n     506 C           66.9287     4.8560     9.1510 C             1 RES     \\n     507 S           68.4615     5.7661     9.3115 S             1 RES     \\n     508 C           65.9626     5.2671     8.2242 C             1 RES     \\n     509 C           64.7648     4.5554     8.0994 C             1 RES     \\n     510 H           65.3133     2.1527    10.4461 H             1 RES     \\n     511 H           67.4354     3.4086    10.6711 H             1 RES     \\n     512 H           66.1381     6.1351     7.6014 H             1 RES     \\n     513 H           64.0187     4.8734     7.3828 H             1 RES     \\n     514 C           69.9964     6.6203     9.4216 C             1 RES     \\n     515 C           70.9602     6.2088    10.3479 C             1 RES     \\n     516 C           72.1585     6.9194    10.4739 C             1 RES     \\n     517 C           72.3942     8.0434     9.6723 C             1 RES     \\n     518 S           73.9270     8.9535     9.8328 S             1 RES     \\n     519 C           71.4281     8.4546     8.7455 C             1 RES     \\n     520 C           70.2303     7.7428     8.6208 C             1 RES     \\n     521 H           70.7787     5.3401    10.9674 H             1 RES     \\n     522 H           72.9009     6.5960    11.1924 H             1 RES     \\n     523 H           71.6036     9.3226     8.1227 H             1 RES     \\n     524 H           69.4842     8.0609     7.9041 H             1 RES     \\n     525 C           75.4618     9.8077     9.9429 C             1 RES     \\n     526 C           76.4256     9.3963    10.8692 C             1 RES     \\n     527 C           77.6239    10.1069    10.9952 C             1 RES     \\n     528 C           77.8596    11.2309    10.1936 C             1 RES     \\n     529 S           79.3924    12.1410    10.3542 S             1 RES     \\n     530 C           76.8935    11.6420     9.2668 C             1 RES     \\n     531 C           75.6958    10.9303     9.1421 C             1 RES     \\n     532 H           76.2442     8.5275    11.4887 H             1 RES     \\n     533 H           78.3663     9.7835    11.7138 H             1 RES     \\n     534 H           77.0690    12.5100     8.6440 H             1 RES     \\n     535 H           74.9496    11.2483     8.4254 H             1 RES     \\n     536 C           80.9273    12.9952    10.4642 C             1 RES     \\n     537 C           81.8911    12.5837    11.3905 C             1 RES     \\n     538 C           83.0894    13.2943    11.5165 C             1 RES     \\n     539 C           83.3251    14.4183    10.7150 C             1 RES     \\n     540 S           84.8579    15.3284    10.8755 S             1 RES     \\n     541 C           82.3590    14.8295     9.7881 C             1 RES     \\n     542 C           81.1612    14.1177     9.6634 C             1 RES     \\n     543 H           81.7096    11.7150    12.0100 H             1 RES     \\n     544 H           83.8318    12.9709    12.2351 H             1 RES     \\n     545 H           82.5345    15.6974     9.1653 H             1 RES     \\n     546 H           80.4151    14.4358     8.9467 H             1 RES     \\n     547 H           63.5769     2.9019     8.8319 H             1 RES     \\n     548 H           85.8119    15.8594    10.9439 H             1 RES     \\n     549 C            5.4460     9.7260    36.8569 C             1 RES     \\n     550 C            5.0423     8.5845    36.1569 C             1 RES     \\n     551 C            5.2690     8.4910    34.7797 C             1 RES     \\n     552 C            5.9002     9.5407    34.1007 C             1 RES     \\n     553 S            6.1908     9.4221    32.3386 S             1 RES     \\n     554 C            6.3043    10.6831    34.8029 C             1 RES     \\n     555 C            6.0768    10.7749    36.1801 C             1 RES     \\n     556 H            4.5542     7.7730    36.6810 H             1 RES     \\n     557 H            4.9540     7.6050    34.2431 H             1 RES     \\n     558 H            6.7928    11.4983    34.2844 H             1 RES     \\n     559 H            6.3891    11.6581    36.7222 H             1 RES     \\n     560 C            6.4155     9.3345    30.5952 C             1 RES     \\n     561 C            6.0117     8.1930    29.8951 C             1 RES     \\n     562 C            6.2384     8.0995    28.5179 C             1 RES     \\n     563 C            6.8696     9.1492    27.8389 C             1 RES     \\n     564 S            7.1603     9.0306    26.0768 S             1 RES     \\n     565 C            7.2737    10.2916    28.5412 C             1 RES     \\n     566 C            7.0463    10.3834    29.9183 C             1 RES     \\n     567 H            5.5236     7.3815    30.4193 H             1 RES     \\n     568 H            5.9234     7.2135    27.9814 H             1 RES     \\n     569 H            7.7623    11.1068    28.0227 H             1 RES     \\n     570 H            7.3586    11.2666    30.4605 H             1 RES     \\n     571 C            7.3849     8.9430    24.3334 C             1 RES     \\n     572 C            6.9812     7.8015    23.6334 C             1 RES     \\n     573 C            7.2079     7.7080    22.2562 C             1 RES     \\n     574 C            7.8391     8.7577    21.5771 C             1 RES     \\n     575 S            8.1297     8.6391    19.8150 S             1 RES     \\n     576 C            8.2432     9.9001    22.2794 C             1 RES     \\n     577 C            8.0157     9.9919    23.6566 C             1 RES     \\n     578 H            6.4931     6.9900    24.1575 H             1 RES     \\n     579 H            6.8929     6.8220    21.7196 H             1 RES     \\n     580 H            8.7317    10.7153    21.7609 H             1 RES     \\n     581 H            8.3280    10.8751    24.1987 H             1 RES     \\n     582 C            8.3544     8.5515    18.0716 C             1 RES     \\n     583 C            7.9506     7.4100    17.3716 C             1 RES     \\n     584 C            8.1773     7.3165    15.9944 C             1 RES     \\n     585 C            8.8085     8.3662    15.3154 C             1 RES     \\n     586 S            9.0992     8.2476    13.5533 S             1 RES     \\n     587 C            9.2126     9.5086    16.0176 C             1 RES     \\n     588 C            8.9852     9.6004    17.3948 C             1 RES     \\n     589 H            7.4625     6.5985    17.8958 H             1 RES     \\n     590 H            7.8623     6.4305    15.4579 H             1 RES     \\n     591 H            9.7012    10.3238    15.4991 H             1 RES     \\n     592 H            9.2975    10.4836    17.9369 H             1 RES     \\n     593 H            5.3064     9.7805    37.9406 H             1 RES     \\n     594 H            9.2388     8.1932    12.4696 H             1 RES     \\n     595 C            3.8189    55.2787    15.4686 C             1 RES     \\n     596 C            4.6492    54.2080    15.8156 C             1 RES     \\n     597 C            5.2785    54.1862    17.0647 C             1 RES     \\n     598 C            5.0779    55.2369    17.9688 C             1 RES     \\n     599 S            5.8825    55.2101    19.5673 S             1 RES     \\n     600 C            4.2460    56.3083    17.6201 C             1 RES     \\n     601 C            3.6174    56.3284    16.3706 C             1 RES     \\n     602 H            4.8048    53.3958    15.1173 H             1 RES     \\n     603 H            5.9202    53.3549    17.3277 H             1 RES     \\n     604 H            4.0864    57.1238    18.3140 H             1 RES     \\n     605 H            2.9748    57.1568    16.1016 H             1 RES     \\n     606 C            6.7269    55.2168    21.1115 C             1 RES     \\n     607 C            7.5572    54.1461    21.4585 C             1 RES     \\n     608 C            8.1865    54.1243    22.7076 C             1 RES     \\n     609 C            7.9859    55.1750    23.6117 C             1 RES     \\n     610 S            8.7905    55.1482    25.2102 S             1 RES     \\n     611 C            7.1540    56.2464    23.2630 C             1 RES     \\n     612 C            6.5254    56.2665    22.0135 C             1 RES     \\n     613 H            7.7128    53.3339    20.7602 H             1 RES     \\n     614 H            8.8282    53.2930    22.9706 H             1 RES     \\n     615 H            6.9944    57.0619    23.9569 H             1 RES     \\n     616 H            5.8828    57.0949    21.7445 H             1 RES     \\n     617 C            9.6349    55.1549    26.7544 C             1 RES     \\n     618 C           10.4652    54.0842    27.1014 C             1 RES     \\n     619 C           11.0945    54.0624    28.3505 C             1 RES     \\n     620 C           10.8939    55.1131    29.2546 C             1 RES     \\n     621 S           11.6986    55.0863    30.8531 S             1 RES     \\n     622 C           10.0620    56.1845    28.9059 C             1 RES     \\n     623 C            9.4334    56.2046    27.6564 C             1 RES     \\n     624 H           10.6208    53.2720    26.4031 H             1 RES     \\n     625 H           11.7363    53.2311    28.6135 H             1 RES     \\n     626 H            9.9024    57.0000    29.5998 H             1 RES     \\n     627 H            8.7909    57.0330    27.3874 H             1 RES     \\n     628 C           12.5430    55.0930    32.3973 C             1 RES     \\n     629 C           13.3732    54.0223    32.7443 C             1 RES     \\n     630 C           14.0025    54.0005    33.9934 C             1 RES     \\n     631 C           13.8019    55.0512    34.8975 C             1 RES     \\n     632 S           14.6066    55.0244    36.4960 S             1 RES     \\n     633 C           12.9700    56.1226    34.5488 C             1 RES     \\n     634 C           12.3415    56.1427    33.2993 C             1 RES     \\n     635 H           13.5288    53.2101    32.0460 H             1 RES     \\n     636 H           14.6443    53.1692    34.2564 H             1 RES     \\n     637 H           12.8104    56.9381    35.2427 H             1 RES     \\n     638 H           11.6989    56.9711    33.0303 H             1 RES     \\n     639 H            3.2940    55.2745    14.5087 H             1 RES     \\n     640 H           15.1314    55.0285    37.4559 H             1 RES     \\n@<TRIPOS>BOND\\n       1        1        2 1\\n       2        1        4 1\\n       3        1        5 1\\n       4        1        6 1\\n       5        2        3 1\\n       6        3        7 1\\n       7        3        8 1\\n       8        3        9 1\\n       9       10       11 1\\n      10       10       13 1\\n      11       10       14 1\\n      12       10       15 1\\n      13       11       12 1\\n      14       12       16 1\\n      15       12       17 1\\n      16       12       18 1\\n      17       19       20 1\\n      18       19       22 1\\n      19       19       23 1\\n      20       19       24 1\\n      21       20       21 1\\n      22       21       25 1\\n      23       21       26 1\\n      24       21       27 1\\n      25       28       29 1\\n      26       28       31 1\\n      27       28       32 1\\n      28       28       33 1\\n      29       29       30 1\\n      30       30       34 1\\n      31       30       35 1\\n      32       30       36 1\\n      33       37       38 1\\n      34       37       40 1\\n      35       37       41 1\\n      36       37       42 1\\n      37       38       39 1\\n      38       39       43 1\\n      39       39       44 1\\n      40       39       45 1\\n      41       46       47 1\\n      42       46       49 1\\n      43       46       50 1\\n      44       46       51 1\\n      45       47       48 1\\n      46       48       52 1\\n      47       48       53 1\\n      48       48       54 1\\n      49       55       56 1\\n      50       55       58 1\\n      51       55       59 1\\n      52       55       60 1\\n      53       56       57 1\\n      54       57       61 1\\n      55       57       62 1\\n      56       57       63 1\\n      57       64       65 1\\n      58       64       67 1\\n      59       64       68 1\\n      60       64       69 1\\n      61       65       66 1\\n      62       66       70 1\\n      63       66       71 1\\n      64       66       72 1\\n      65       73       74 1\\n      66       73       76 1\\n      67       73       77 1\\n      68       73       78 1\\n      69       74       75 1\\n      70       75       79 1\\n      71       75       80 1\\n      72       75       81 1\\n      73       82       83 1\\n      74       82       85 1\\n      75       82       86 1\\n      76       82       87 1\\n      77       83       84 1\\n      78       84       88 1\\n      79       84       89 1\\n      80       84       90 1\\n      81       91       92 1\\n      82       91       94 1\\n      83       91       95 1\\n      84       91       96 1\\n      85       92       93 1\\n      86       93       97 1\\n      87       93       98 1\\n      88       93       99 1\\n      89      100      101 1\\n      90      100      103 1\\n      91      100      104 1\\n      92      100      105 1\\n      93      101      102 1\\n      94      102      106 1\\n      95      102      107 1\\n      96      102      108 1\\n      97      109      110 1\\n      98      109      112 1\\n      99      109      113 1\\n     100      109      114 1\\n     101      110      111 1\\n     102      111      115 1\\n     103      111      116 1\\n     104      111      117 1\\n     105      118      119 1\\n     106      118      121 1\\n     107      118      122 1\\n     108      118      123 1\\n     109      119      120 1\\n     110      120      124 1\\n     111      120      125 1\\n     112      120      126 1\\n     113      127      128 1\\n     114      127      130 1\\n     115      127      131 1\\n     116      127      132 1\\n     117      128      129 1\\n     118      129      133 1\\n     119      129      134 1\\n     120      129      135 1\\n     121      136      137 1\\n     122      136      139 1\\n     123      136      140 1\\n     124      136      141 1\\n     125      137      138 1\\n     126      138      142 1\\n     127      138      143 1\\n     128      138      144 1\\n     129      145      146 1\\n     130      145      148 1\\n     131      145      149 1\\n     132      145      150 1\\n     133      146      147 1\\n     134      147      151 1\\n     135      147      152 1\\n     136      147      153 1\\n     137      154      155 1\\n     138      154      157 1\\n     139      154      158 1\\n     140      154      159 1\\n     141      155      156 1\\n     142      156      160 1\\n     143      156      161 1\\n     144      156      162 1\\n     145      163      164 1\\n     146      163      166 1\\n     147      163      167 1\\n     148      163      168 1\\n     149      164      165 1\\n     150      165      169 1\\n     151      165      170 1\\n     152      165      171 1\\n     153      172      173 1\\n     154      172      175 1\\n     155      172      176 1\\n     156      172      177 1\\n     157      173      174 1\\n     158      174      178 1\\n     159      174      179 1\\n     160      174      180 1\\n     161      181      182 1\\n     162      181      187 1\\n     163      181      225 1\\n     164      182      183 1\\n     165      182      188 1\\n     166      183      184 1\\n     167      183      189 1\\n     168      184      185 1\\n     169      184      186 1\\n     170      185      192 1\\n     171      186      187 1\\n     172      186      190 1\\n     173      187      191 1\\n     174      192      193 1\\n     175      192      198 1\\n     176      193      194 1\\n     177      193      199 1\\n     178      194      195 1\\n     179      194      200 1\\n     180      195      196 1\\n     181      195      197 1\\n     182      196      203 1\\n     183      197      198 1\\n     184      197      201 1\\n     185      198      202 1\\n     186      203      204 1\\n     187      203      209 1\\n     188      204      205 1\\n     189      204      210 1\\n     190      205      206 1\\n     191      205      211 1\\n     192      206      207 1\\n     193      206      208 1\\n     194      207      214 1\\n     195      208      209 1\\n     196      208      212 1\\n     197      209      213 1\\n     198      214      215 1\\n     199      214      220 1\\n     200      215      216 1\\n     201      215      221 1\\n     202      216      217 1\\n     203      216      222 1\\n     204      217      218 1\\n     205      217      219 1\\n     206      218      226 1\\n     207      219      220 1\\n     208      219      223 1\\n     209      220      224 1\\n     210      227      228 1\\n     211      227      233 1\\n     212      227      271 1\\n     213      228      229 1\\n     214      228      234 1\\n     215      229      230 1\\n     216      229      235 1\\n     217      230      231 1\\n     218      230      232 1\\n     219      231      238 1\\n     220      232      233 1\\n     221      232      236 1\\n     222      233      237 1\\n     223      238      239 1\\n     224      238      244 1\\n     225      239      240 1\\n     226      239      245 1\\n     227      240      241 1\\n     228      240      246 1\\n     229      241      242 1\\n     230      241      243 1\\n     231      242      249 1\\n     232      243      244 1\\n     233      243      247 1\\n     234      244      248 1\\n     235      249      250 1\\n     236      249      255 1\\n     237      250      251 1\\n     238      250      256 1\\n     239      251      252 1\\n     240      251      257 1\\n     241      252      253 1\\n     242      252      254 1\\n     243      253      260 1\\n     244      254      255 1\\n     245      254      258 1\\n     246      255      259 1\\n     247      260      261 1\\n     248      260      266 1\\n     249      261      262 1\\n     250      261      267 1\\n     251      262      263 1\\n     252      262      268 1\\n     253      263      264 1\\n     254      263      265 1\\n     255      264      272 1\\n     256      265      266 1\\n     257      265      269 1\\n     258      266      270 1\\n     259      273      274 1\\n     260      273      279 1\\n     261      273      317 1\\n     262      274      275 1\\n     263      274      280 1\\n     264      275      276 1\\n     265      275      281 1\\n     266      276      277 1\\n     267      276      278 1\\n     268      277      284 1\\n     269      278      279 1\\n     270      278      282 1\\n     271      279      283 1\\n     272      284      285 1\\n     273      284      290 1\\n     274      285      286 1\\n     275      285      291 1\\n     276      286      287 1\\n     277      286      292 1\\n     278      287      288 1\\n     279      287      289 1\\n     280      288      295 1\\n     281      289      290 1\\n     282      289      293 1\\n     283      290      294 1\\n     284      295      296 1\\n     285      295      301 1\\n     286      296      297 1\\n     287      296      302 1\\n     288      297      298 1\\n     289      297      303 1\\n     290      298      299 1\\n     291      298      300 1\\n     292      299      306 1\\n     293      300      301 1\\n     294      300      304 1\\n     295      301      305 1\\n     296      306      307 1\\n     297      306      312 1\\n     298      307      308 1\\n     299      307      313 1\\n     300      308      309 1\\n     301      308      314 1\\n     302      309      310 1\\n     303      309      311 1\\n     304      310      318 1\\n     305      311      312 1\\n     306      311      315 1\\n     307      312      316 1\\n     308      319      320 1\\n     309      319      325 1\\n     310      319      363 1\\n     311      320      321 1\\n     312      320      326 1\\n     313      321      322 1\\n     314      321      327 1\\n     315      322      323 1\\n     316      322      324 1\\n     317      323      330 1\\n     318      324      325 1\\n     319      324      328 1\\n     320      325      329 1\\n     321      330      331 1\\n     322      330      336 1\\n     323      331      332 1\\n     324      331      337 1\\n     325      332      333 1\\n     326      332      338 1\\n     327      333      334 1\\n     328      333      335 1\\n     329      334      341 1\\n     330      335      336 1\\n     331      335      339 1\\n     332      336      340 1\\n     333      341      342 1\\n     334      341      347 1\\n     335      342      343 1\\n     336      342      348 1\\n     337      343      344 1\\n     338      343      349 1\\n     339      344      345 1\\n     340      344      346 1\\n     341      345      352 1\\n     342      346      347 1\\n     343      346      350 1\\n     344      347      351 1\\n     345      352      353 1\\n     346      352      358 1\\n     347      353      354 1\\n     348      353      359 1\\n     349      354      355 1\\n     350      354      360 1\\n     351      355      356 1\\n     352      355      357 1\\n     353      356      364 1\\n     354      357      358 1\\n     355      357      361 1\\n     356      358      362 1\\n     357      365      366 1\\n     358      365      371 1\\n     359      365      409 1\\n     360      366      367 1\\n     361      366      372 1\\n     362      367      368 1\\n     363      367      373 1\\n     364      368      369 1\\n     365      368      370 1\\n     366      369      376 1\\n     367      370      371 1\\n     368      370      374 1\\n     369      371      375 1\\n     370      376      377 1\\n     371      376      382 1\\n     372      377      378 1\\n     373      377      383 1\\n     374      378      379 1\\n     375      378      384 1\\n     376      379      380 1\\n     377      379      381 1\\n     378      380      387 1\\n     379      381      382 1\\n     380      381      385 1\\n     381      382      386 1\\n     382      387      388 1\\n     383      387      393 1\\n     384      388      389 1\\n     385      388      394 1\\n     386      389      390 1\\n     387      389      395 1\\n     388      390      391 1\\n     389      390      392 1\\n     390      391      398 1\\n     391      392      393 1\\n     392      392      396 1\\n     393      393      397 1\\n     394      398      399 1\\n     395      398      404 1\\n     396      399      400 1\\n     397      399      405 1\\n     398      400      401 1\\n     399      400      406 1\\n     400      401      402 1\\n     401      401      403 1\\n     402      402      410 1\\n     403      403      404 1\\n     404      403      407 1\\n     405      404      408 1\\n     406      411      412 1\\n     407      411      417 1\\n     408      411      455 1\\n     409      412      413 1\\n     410      412      418 1\\n     411      413      414 1\\n     412      413      419 1\\n     413      414      415 1\\n     414      414      416 1\\n     415      415      422 1\\n     416      416      417 1\\n     417      416      420 1\\n     418      417      421 1\\n     419      422      423 1\\n     420      422      428 1\\n     421      423      424 1\\n     422      423      429 1\\n     423      424      425 1\\n     424      424      430 1\\n     425      425      426 1\\n     426      425      427 1\\n     427      426      433 1\\n     428      427      428 1\\n     429      427      431 1\\n     430      428      432 1\\n     431      433      434 1\\n     432      433      439 1\\n     433      434      435 1\\n     434      434      440 1\\n     435      435      436 1\\n     436      435      441 1\\n     437      436      437 1\\n     438      436      438 1\\n     439      437      444 1\\n     440      438      439 1\\n     441      438      442 1\\n     442      439      443 1\\n     443      444      445 1\\n     444      444      450 1\\n     445      445      446 1\\n     446      445      451 1\\n     447      446      447 1\\n     448      446      452 1\\n     449      447      448 1\\n     450      447      449 1\\n     451      448      456 1\\n     452      449      450 1\\n     453      449      453 1\\n     454      450      454 1\\n     455      457      458 1\\n     456      457      463 1\\n     457      457      501 1\\n     458      458      459 1\\n     459      458      464 1\\n     460      459      460 1\\n     461      459      465 1\\n     462      460      461 1\\n     463      460      462 1\\n     464      461      468 1\\n     465      462      463 1\\n     466      462      466 1\\n     467      463      467 1\\n     468      468      469 1\\n     469      468      474 1\\n     470      469      470 1\\n     471      469      475 1\\n     472      470      471 1\\n     473      470      476 1\\n     474      471      472 1\\n     475      471      473 1\\n     476      472      479 1\\n     477      473      474 1\\n     478      473      477 1\\n     479      474      478 1\\n     480      479      480 1\\n     481      479      485 1\\n     482      480      481 1\\n     483      480      486 1\\n     484      481      482 1\\n     485      481      487 1\\n     486      482      483 1\\n     487      482      484 1\\n     488      483      490 1\\n     489      484      485 1\\n     490      484      488 1\\n     491      485      489 1\\n     492      490      491 1\\n     493      490      496 1\\n     494      491      492 1\\n     495      491      497 1\\n     496      492      493 1\\n     497      492      498 1\\n     498      493      494 1\\n     499      493      495 1\\n     500      494      502 1\\n     501      495      496 1\\n     502      495      499 1\\n     503      496      500 1\\n     504      503      504 1\\n     505      503      509 1\\n     506      503      547 1\\n     507      504      505 1\\n     508      504      510 1\\n     509      505      506 1\\n     510      505      511 1\\n     511      506      507 1\\n     512      506      508 1\\n     513      507      514 1\\n     514      508      509 1\\n     515      508      512 1\\n     516      509      513 1\\n     517      514      515 1\\n     518      514      520 1\\n     519      515      516 1\\n     520      515      521 1\\n     521      516      517 1\\n     522      516      522 1\\n     523      517      518 1\\n     524      517      519 1\\n     525      518      525 1\\n     526      519      520 1\\n     527      519      523 1\\n     528      520      524 1\\n     529      525      526 1\\n     530      525      531 1\\n     531      526      527 1\\n     532      526      532 1\\n     533      527      528 1\\n     534      527      533 1\\n     535      528      529 1\\n     536      528      530 1\\n     537      529      536 1\\n     538      530      531 1\\n     539      530      534 1\\n     540      531      535 1\\n     541      536      537 1\\n     542      536      542 1\\n     543      537      538 1\\n     544      537      543 1\\n     545      538      539 1\\n     546      538      544 1\\n     547      539      540 1\\n     548      539      541 1\\n     549      540      548 1\\n     550      541      542 1\\n     551      541      545 1\\n     552      542      546 1\\n     553      549      550 1\\n     554      549      555 1\\n     555      549      593 1\\n     556      550      551 1\\n     557      550      556 1\\n     558      551      552 1\\n     559      551      557 1\\n     560      552      553 1\\n     561      552      554 1\\n     562      553      560 1\\n     563      554      555 1\\n     564      554      558 1\\n     565      555      559 1\\n     566      560      561 1\\n     567      560      566 1\\n     568      561      562 1\\n     569      561      567 1\\n     570      562      563 1\\n     571      562      568 1\\n     572      563      564 1\\n     573      563      565 1\\n     574      564      571 1\\n     575      565      566 1\\n     576      565      569 1\\n     577      566      570 1\\n     578      571      572 1\\n     579      571      577 1\\n     580      572      573 1\\n     581      572      578 1\\n     582      573      574 1\\n     583      573      579 1\\n     584      574      575 1\\n     585      574      576 1\\n     586      575      582 1\\n     587      576      577 1\\n     588      576      580 1\\n     589      577      581 1\\n     590      582      583 1\\n     591      582      588 1\\n     592      583      584 1\\n     593      583      589 1\\n     594      584      585 1\\n     595      584      590 1\\n     596      585      586 1\\n     597      585      587 1\\n     598      586      594 1\\n     599      587      588 1\\n     600      587      591 1\\n     601      588      592 1\\n     602      595      596 1\\n     603      595      601 1\\n     604      595      639 1\\n     605      596      597 1\\n     606      596      602 1\\n     607      597      598 1\\n     608      597      603 1\\n     609      598      599 1\\n     610      598      600 1\\n     611      599      606 1\\n     612      600      601 1\\n     613      600      604 1\\n     614      601      605 1\\n     615      606      607 1\\n     616      606      612 1\\n     617      607      608 1\\n     618      607      613 1\\n     619      608      609 1\\n     620      608      614 1\\n     621      609      610 1\\n     622      609      611 1\\n     623      610      617 1\\n     624      611      612 1\\n     625      611      615 1\\n     626      612      616 1\\n     627      617      618 1\\n     628      617      623 1\\n     629      618      619 1\\n     630      618      624 1\\n     631      619      620 1\\n     632      619      625 1\\n     633      620      621 1\\n     634      620      622 1\\n     635      621      628 1\\n     636      622      623 1\\n     637      622      626 1\\n     638      623      627 1\\n     639      628      629 1\\n     640      628      634 1\\n     641      629      630 1\\n     642      629      635 1\\n     643      630      631 1\\n     644      630      636 1\\n     645      631      632 1\\n     646      631      633 1\\n     647      632      640 1\\n     648      633      634 1\\n     649      633      637 1\\n     650      634      638 1\\n@<TRIPOS>SUBSTRUCTURE\\n       1 RES             1 RESIDUE    0 **** ROOT      0\\n\",\"mol2\");\n",
       "\tviewer_17056072945965133.setStyle({\"stick\": {\"radius\": 0.2, \"color\": \"grey\"}, \"sphere\": {\"scale\": 0.3, \"colorscheme\": {}}});\n",
       "\tviewer_17056072945965133.zoomTo();\n",
       "viewer_17056072945965133.render();\n",
       "});\n",
       "</script>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "text/plain": [
       "<py3Dmol.view at 0x70b958bdb650>"
      ]
     },
     "execution_count": 14,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "multi_type_system.system.visualize()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### AutoScale & Reference Values"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "As mentioned in the previous tutorial, when the `auto_scale` parameter is set to `True` during system building, the parameters of the forcefields will be scaled automatically to range between 0 to 1. The scaling factor for these conversions can be retrieved from `system.reference_values`, which includes scaling factors for energy, length and mass values."
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## 4. Simulation"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Simulation methods"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Simulation methods/functionalities available in flowerMD `Simulation` class:\n",
    "\n",
    "\n",
    "- `adjust_epsilon`: scales or shifts all epsilon values of LJ forces by a specified value. \n",
    "- `adjust_sigma`: scales or shifts all sigma values of LJ forces by a specified value.\n",
    "- `add_walls`, `remove_walls`: TODO\n",
    "- `run_update_volume`: Shrinks or expands the box to a given length.\n",
    "- `run_langevin`: runs simulation with Langevin dynamics.\n",
    "- `run_NPT`: runs simulation with the NPT ensemble.\n",
    "- `run_NVT`: runs simulation with the NVT ensemble.\n",
    "- `run_NVE`: runs simulation with the NVE ensemble.\n",
    "- `run_displacement_cap`: runs NVE simulation with a cap on the maximum distance travelled by particles.\n",
    "- `pickle_forcefield`: create a pickle file to save the force objects. This can be used to recreate a simulation class without the need to initiate `Molecule` and `System` classes.\n",
    "- `save_restart_gsd`: saves a snapshot of the current state of the system. This can be used to recreate a simulation without the need to initiate `Molecule` and `System` classes."
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Resume a simulation"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Resuming a simulation in flowerMD is easy, without the need to recreate the `Molecule` and `Simulation` classes. All that's required are two key components: a gsd snapshot of the system and a list of HOOMD force objects.\n",
    "\n",
    "Users can save the snapshot of a simulation's latest state by invoking the `simulation.save_restart_gsd()` method. By default, this snapshot is saved in a file named `restart.gsd`. However, users have the flexibility to specify a different file path by configuring `file_path` parameter.\n",
    "\n",
    "Additionaly, the list of HOOMD force objects can be preserved in a pickled format using `simulation.pickle_forcefield()` method. Pickled list is saved in `forcefield.pickle` by default. The file path can be configured with `file_path` parameter.\n",
    "Please note that the user will need to pass the unpickled list to simulation class in order to recreate the class."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "metadata": {},
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "/home/chris/miniforge3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/topology.py:818: DeprecationWarning: Conversion of an array with ndim > 0 to a scalar is deprecated, and will error in future. Ensure you extract a single element from your array before performing this operation. (Deprecated NumPy 1.25.)\n",
      "  all_scales[index][scaling_interaction_idxes[interaction]] = value\n",
      "/home/chris/miniforge3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/topology.py:818: DeprecationWarning: Conversion of an array with ndim > 0 to a scalar is deprecated, and will error in future. Ensure you extract a single element from your array before performing this operation. (Deprecated NumPy 1.25.)\n",
      "  all_scales[index][scaling_interaction_idxes[interaction]] = value\n",
      "*Warning*: charge.pppm: RMS error of 0.196344 is probably too high! 0.196344 0.196344\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Initializing simulation state from a gsd.hoomd.Frame.\n"
     ]
    }
   ],
   "source": [
    "from flowermd.base import Molecule, Pack, Simulation\n",
    "from flowermd.library import OPLS_AA\n",
    "import unyt\n",
    "\n",
    "molecule = Molecule(num_mols=30, smiles=\"c1ccccc1\")\n",
    "\n",
    "system = Pack(molecules=molecule, density=0.5 * unyt.g / unyt.cm**3)\n",
    "system.apply_forcefield(r_cut=2.5, force_field=OPLS_AA(), auto_scale=True)\n",
    "\n",
    "sim = Simulation(\n",
    "    initial_state=system.hoomd_snapshot, forcefield=system.hoomd_forcefield\n",
    ")\n",
    "\n",
    "sim.run_NVE(n_steps=1e3)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "metadata": {},
   "outputs": [],
   "source": [
    "sim.save_restart_gsd(\"snapshot.gsd\")\n",
    "\n",
    "sim.pickle_forcefield(\"hoomd_forces.pickle\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "metadata": {},
   "outputs": [],
   "source": [
    "import pickle\n",
    "\n",
    "f = open(\"hoomd_forces.pickle\", \"rb\")\n",
    "hoomd_ff = pickle.load(f)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 19,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Initializing simulation state from a GSD file.\n"
     ]
    }
   ],
   "source": [
    "resume_sim = Simulation(initial_state=\"snapshot.gsd\", forcefield=hoomd_ff)"
   ]
  }
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