mBuild_06_Setting_Up_Bulk_Systems.ipynb

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    "# mBuild Tutorial 06: Setting Up Bulk Systems\n",
    "\n",
    "This tutorial demostrates several ways in which to create bulk systems using mBuild."
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "As in the prior tutorials, we need to first import mbuild (here as `mb`)."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "import warnings\n",
    "warnings.filterwarnings('ignore')\n",
    "\n",
    "import mbuild as mb"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Here, we will import the `Alkane` class that is part of mBuild, to create a simple hexane molecule.  Note, this class is similar to the  Alkane class constructed in the prior tutorials. "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [
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     "execution_count": 2,
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   ],
   "source": [
    "hexane = mb.recipes.Alkane(6)\n",
    "\n",
    "hexane.visualize()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "To create a simple system, one could manually (or via a loop) duplicate the hexane molecule. "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [
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    1 RES     \\n     138 H           -1.0700    26.5000     0.0340 H             1 RES     \\n     139 H            0.3570    25.7310     0.6870 H             1 RES     \\n     140 H            0.3570    26.3190    -0.9590 H             1 RES     \\n     141 C            0.0000    32.1000    10.0340 C             1 RES     \\n     142 H           -1.1000    32.1000    10.0340 H             1 RES     \\n     143 H            1.1000    32.1000    10.0340 H             1 RES     \\n     144 C            0.0000    30.7000    10.0340 C             1 RES     \\n     145 H           -1.1000    30.7000    10.0340 H             1 RES     \\n     146 H            1.1000    30.7000    10.0340 H             1 RES     \\n     147 C            0.0000    29.3000    10.0340 C             1 RES     \\n     148 H           -1.1000    29.3000    10.0340 H             1 RES     \\n     149 H            1.1000    29.3000    10.0340 H             1 RES     \\n     150 C            0.0000    27.9000    10.0340 C             1 RES     \\n     151 H           -1.1000    27.9000    10.0340 H             1 RES     \\n     152 H            1.1000    27.9000    10.0340 H             1 RES     \\n     153 C            0.0000    33.5000    10.0340 C             1 RES     \\n     154 H            1.0700    33.5000    10.0340 H             1 RES     \\n     155 H           -0.3570    34.2690    10.6870 H             1 RES     \\n     156 H           -0.3570    33.6810     9.0410 H             1 RES     \\n     157 C           -0.0000    26.5000    10.0340 C             1 RES     \\n     158 H           -1.0700    26.5000    10.0340 H             1 RES     \\n     159 H            0.3570    25.7310    10.6870 H             1 RES     \\n     160 H            0.3570    26.3190     9.0410 H             1 RES     \\n     161 C            0.0000    32.1000    20.0340 C             1 RES     \\n     162 H           -1.1000    32.1000    20.0340 H             1 RES     \\n     163 H            1.1000    32.1000    20.0340 H             1 RES     \\n     164 C            0.0000    30.7000    20.0340 C             1 RES     \\n     165 H           -1.1000    30.7000    20.0340 H             1 RES     \\n     166 H            1.1000    30.7000    20.0340 H             1 RES     \\n     167 C            0.0000    29.3000    20.0340 C             1 RES     \\n     168 H           -1.1000    29.3000    20.0340 H             1 RES     \\n     169 H            1.1000    29.3000    20.0340 H             1 RES     \\n     170 C            0.0000    27.9000    20.0340 C             1 RES     \\n     171 H           -1.1000    27.9000    20.0340 H             1 RES     \\n     172 H            1.1000    27.9000    20.0340 H             1 RES     \\n     173 C            0.0000    33.5000    20.0340 C             1 RES     \\n     174 H            1.0700    33.5000    20.0340 H             1 RES     \\n     175 H           -0.3570    34.2690    20.6870 H             1 RES     \\n     176 H           -0.3570    33.6810    19.0410 H             1 RES     \\n     177 C           -0.0000    26.5000    20.0340 C             1 RES     \\n     178 H           -1.0700    26.5000    20.0340 H             1 RES     \\n     179 H            0.3570    25.7310    20.6870 H             1 RES     \\n     180 H            0.3570    26.3190    19.0410 H             1 RES     \\n     181 C           10.0000     2.1000     0.0340 C             1 RES     \\n     182 H            8.9000     2.1000     0.0340 H             1 RES     \\n     183 H           11.1000     2.1000     0.0340 H             1 RES     \\n     184 C           10.0000     0.7000     0.0340 C             1 RES     \\n     185 H            8.9000     0.7000     0.0340 H             1 RES     \\n     186 H           11.1000     0.7000     0.0340 H             1 RES     \\n     187 C           10.0000    -0.7000     0.0340 C             1 RES     \\n     188 H            8.9000    -0.7000     0.0340 H             1 RES     \\n     189 H           11.1000    -0.7000     0.0340 H             1 RES     \\n     190 C           10.0000    -2.1000     0.0340 C             1 RES     \\n     191 H            8.9000    -2.1000     0.0340 H             1 RES     \\n     192 H           11.1000    -2.1000     0.0340 H             1 RES     \\n     193 C           10.0000     3.5000     0.0340 C             1 RES     \\n     194 H           11.0700     3.5000     0.0340 H             1 RES     \\n     195 H            9.6430     4.2690     0.6870 H             1 RES     \\n     196 H            9.6430     3.6810    -0.9590 H             1 RES     \\n     197 C           10.0000    -3.5000     0.0340 C             1 RES     \\n     198 H            8.9300    -3.5000     0.0340 H             1 RES     \\n     199 H           10.3570    -4.2690     0.6870 H             1 RES     \\n     200 H           10.3570    -3.6810    -0.9590 H             1 RES     \\n     201 C           10.0000     2.1000    10.0340 C             1 RES     \\n     202 H            8.9000     2.1000    10.0340 H             1 RES     \\n     203 H           11.1000     2.1000    10.0340 H             1 RES     \\n     204 C           10.0000     0.7000    10.0340 C             1 RES     \\n     205 H            8.9000     0.7000    10.0340 H             1 RES     \\n     206 H           11.1000     0.7000    10.0340 H             1 RES     \\n     207 C           10.0000    -0.7000    10.0340 C             1 RES     \\n     208 H            8.9000    -0.7000    10.0340 H             1 RES     \\n     209 H           11.1000    -0.7000    10.0340 H             1 RES     \\n     210 C           10.0000    -2.1000    10.0340 C             1 RES     \\n     211 H            8.9000    -2.1000    10.0340 H             1 RES     \\n     212 H           11.1000    -2.1000    10.0340 H             1 RES     \\n     213 C           10.0000     3.5000    10.0340 C             1 RES     \\n     214 H           11.0700     3.5000    10.0340 H             1 RES     \\n     215 H            9.6430     4.2690    10.6870 H             1 RES     \\n     216 H            9.6430     3.6810     9.0410 H             1 RES     \\n     217 C           10.0000    -3.5000    10.0340 C             1 RES     \\n     218 H            8.9300    -3.5000    10.0340 H             1 RES     \\n     219 H           10.3570    -4.2690    10.6870 H             1 RES     \\n     220 H           10.3570    -3.6810     9.0410 H             1 RES     \\n     221 C           10.0000     2.1000    20.0340 C             1 RES     \\n     222 H            8.9000     2.1000    20.0340 H             1 RES     \\n     223 H           11.1000     2.1000    20.0340 H             1 RES     \\n     224 C           10.0000     0.7000    20.0340 C             1 RES     \\n     225 H            8.9000     0.7000    20.0340 H             1 RES     \\n     226 H           11.1000     0.7000    20.0340 H             1 RES     \\n     227 C           10.0000    -0.7000    20.0340 C             1 RES     \\n     228 H            8.9000    -0.7000    20.0340 H             1 RES     \\n     229 H           11.1000    -0.7000    20.0340 H             1 RES     \\n     230 C           10.0000    -2.1000    20.0340 C             1 RES     \\n     231 H            8.9000    -2.1000    20.0340 H             1 RES     \\n     232 H           11.1000    -2.1000    20.0340 H             1 RES     \\n     233 C           10.0000     3.5000    20.0340 C             1 RES     \\n     234 H           11.0700     3.5000    20.0340 H             1 RES     \\n     235 H            9.6430     4.2690    20.6870 H             1 RES     \\n     236 H            9.6430     3.6810    19.0410 H             1 RES     \\n     237 C           10.0000    -3.5000    20.0340 C             1 RES     \\n     238 H            8.9300    -3.5000    20.0340 H             1 RES     \\n     239 H           10.3570    -4.2690    20.6870 H             1 RES     \\n     240 H           10.3570    -3.6810    19.0410 H             1 RES     \\n     241 C           10.0000    17.1000     0.0340 C             1 RES     \\n     242 H            8.9000    17.1000     0.0340 H             1 RES     \\n     243 H           11.1000    17.1000     0.0340 H             1 RES     \\n     244 C           10.0000    15.7000     0.0340 C             1 RES     \\n     245 H            8.9000    15.7000     0.0340 H             1 RES     \\n     246 H           11.1000    15.7000     0.0340 H             1 RES     \\n     247 C           10.0000    14.3000     0.0340 C             1 RES     \\n     248 H            8.9000    14.3000     0.0340 H             1 RES     \\n     249 H           11.1000    14.3000     0.0340 H             1 RES     \\n     250 C           10.0000    12.9000     0.0340 C             1 RES     \\n     251 H            8.9000    12.9000     0.0340 H             1 RES     \\n     252 H           11.1000    12.9000     0.0340 H             1 RES     \\n     253 C           10.0000    18.5000     0.0340 C             1 RES     \\n     254 H           11.0700    18.5000     0.0340 H             1 RES     \\n     255 H            9.6430    19.2690     0.6870 H             1 RES     \\n     256 H            9.6430    18.6810    -0.9590 H             1 RES     \\n     257 C           10.0000    11.5000     0.0340 C             1 RES     \\n     258 H            8.9300    11.5000     0.0340 H             1 RES     \\n     259 H           10.3570    10.7310     0.6870 H             1 RES     \\n     260 H           10.3570    11.3190    -0.9590 H             1 RES     \\n     261 C           10.0000    17.1000    10.0340 C             1 RES     \\n     262 H            8.9000    17.1000    10.0340 H             1 RES     \\n     263 H           11.1000    17.1000    10.0340 H             1 RES     \\n     264 C           10.0000    15.7000    10.0340 C             1 RES     \\n     265 H            8.9000    15.7000    10.0340 H             1 RES     \\n     266 H           11.1000    15.7000    10.0340 H             1 RES     \\n     267 C           10.0000    14.3000    10.0340 C             1 RES     \\n     268 H            8.9000    14.3000    10.0340 H             1 RES     \\n     269 H           11.1000    14.3000    10.0340 H             1 RES     \\n     270 C           10.0000    12.9000    10.0340 C             1 RES     \\n     271 H            8.9000    12.9000    10.0340 H             1 RES     \\n     272 H           11.1000    12.9000    10.0340 H             1 RES     \\n     273 C           10.0000    18.5000    10.0340 C             1 RES     \\n     274 H           11.0700    18.5000    10.0340 H             1 RES     \\n     275 H            9.6430    19.2690    10.6870 H             1 RES     \\n     276 H            9.6430    18.6810     9.0410 H             1 RES     \\n     277 C           10.0000    11.5000    10.0340 C             1 RES     \\n     278 H            8.9300    11.5000    10.0340 H             1 RES     \\n     279 H           10.3570    10.7310    10.6870 H             1 RES     \\n     280 H           10.3570    11.3190     9.0410 H             1 RES     \\n     281 C           10.0000    17.1000    20.0340 C             1 RES     \\n     282 H            8.9000    17.1000    20.0340 H             1 RES     \\n     283 H           11.1000    17.1000    20.0340 H             1 RES     \\n     284 C           10.0000    15.7000    20.0340 C             1 RES     \\n     285 H            8.9000    15.7000    20.0340 H             1 RES     \\n     286 H           11.1000    15.7000    20.0340 H             1 RES     \\n     287 C           10.0000    14.3000    20.0340 C             1 RES     \\n     288 H            8.9000    14.3000    20.0340 H             1 RES     \\n     289 H           11.1000    14.3000    20.0340 H             1 RES     \\n     290 C           10.0000    12.9000    20.0340 C             1 RES     \\n     291 H            8.9000    12.9000    20.0340 H             1 RES     \\n     292 H           11.1000    12.9000    20.0340 H             1 RES     \\n     293 C           10.0000    18.5000    20.0340 C             1 RES     \\n     294 H           11.0700    18.5000    20.0340 H             1 RES     \\n     295 H            9.6430    19.2690    20.6870 H             1 RES     \\n     296 H            9.6430    18.6810    19.0410 H             1 RES     \\n     297 C           10.0000    11.5000    20.0340 C             1 RES     \\n     298 H            8.9300    11.5000    20.0340 H             1 RES     \\n     299 H           10.3570    10.7310    20.6870 H             1 RES     \\n     300 H           10.3570    11.3190    19.0410 H             1 RES     \\n     301 C           10.0000    32.1000     0.0340 C             1 RES     \\n     302 H            8.9000    32.1000     0.0340 H             1 RES     \\n     303 H           11.1000    32.1000     0.0340 H             1 RES     \\n     304 C           10.0000    30.7000     0.0340 C             1 RES     \\n     305 H            8.9000    30.7000     0.0340 H             1 RES     \\n     306 H           11.1000    30.7000     0.0340 H             1 RES     \\n     307 C           10.0000    29.3000     0.0340 C             1 RES     \\n     308 H            8.9000    29.3000     0.0340 H             1 RES     \\n     309 H           11.1000    29.3000     0.0340 H             1 RES     \\n     310 C           10.0000    27.9000     0.0340 C             1 RES     \\n     311 H            8.9000    27.9000     0.0340 H             1 RES     \\n     312 H           11.1000    27.9000     0.0340 H             1 RES     \\n     313 C           10.0000    33.5000     0.0340 C             1 RES     \\n     314 H           11.0700    33.5000     0.0340 H             1 RES     \\n     315 H            9.6430    34.2690     0.6870 H             1 RES     \\n     316 H            9.6430    33.6810    -0.9590 H             1 RES     \\n     317 C           10.0000    26.5000     0.0340 C             1 RES     \\n     318 H            8.9300    26.5000     0.0340 H             1 RES     \\n     319 H           10.3570    25.7310     0.6870 H             1 RES     \\n     320 H           10.3570    26.3190    -0.9590 H             1 RES     \\n     321 C           10.0000    32.1000    10.0340 C             1 RES     \\n     322 H            8.9000    32.1000    10.0340 H             1 RES     \\n     323 H           11.1000    32.1000    10.0340 H             1 RES     \\n     324 C           10.0000    30.7000    10.0340 C             1 RES     \\n     325 H            8.9000    30.7000    10.0340 H             1 RES     \\n     326 H           11.1000    30.7000    10.0340 H             1 RES     \\n     327 C           10.0000    29.3000    10.0340 C             1 RES     \\n     328 H            8.9000    29.3000    10.0340 H             1 RES     \\n     329 H           11.1000    29.3000    10.0340 H             1 RES     \\n     330 C           10.0000    27.9000    10.0340 C             1 RES     \\n     331 H            8.9000    27.9000    10.0340 H             1 RES     \\n     332 H           11.1000    27.9000    10.0340 H             1 RES     \\n     333 C           10.0000    33.5000    10.0340 C             1 RES     \\n     334 H           11.0700    33.5000    10.0340 H             1 RES     \\n     335 H            9.6430    34.2690    10.6870 H             1 RES     \\n     336 H            9.6430    33.6810     9.0410 H             1 RES     \\n     337 C           10.0000    26.5000    10.0340 C             1 RES     \\n     338 H            8.9300    26.5000    10.0340 H             1 RES     \\n     339 H           10.3570    25.7310    10.6870 H             1 RES     \\n     340 H           10.3570    26.3190     9.0410 H             1 RES     \\n     341 C           10.0000    32.1000    20.0340 C             1 RES     \\n     342 H            8.9000    32.1000    20.0340 H             1 RES     \\n     343 H           11.1000    32.1000    20.0340 H             1 RES     \\n     344 C           10.0000    30.7000    20.0340 C             1 RES     \\n     345 H            8.9000    30.7000    20.0340 H             1 RES     \\n     346 H           11.1000    30.7000    20.0340 H             1 RES     \\n     347 C           10.0000    29.3000    20.0340 C             1 RES     \\n     348 H            8.9000    29.3000    20.0340 H             1 RES     \\n     349 H           11.1000    29.3000    20.0340 H             1 RES     \\n     350 C           10.0000    27.9000    20.0340 C             1 RES     \\n     351 H            8.9000    27.9000    20.0340 H             1 RES     \\n     352 H           11.1000    27.9000    20.0340 H             1 RES     \\n     353 C           10.0000    33.5000    20.0340 C             1 RES     \\n     354 H           11.0700    33.5000    20.0340 H             1 RES     \\n     355 H            9.6430    34.2690    20.6870 H             1 RES     \\n     356 H            9.6430    33.6810    19.0410 H             1 RES     \\n     357 C           10.0000    26.5000    20.0340 C             1 RES     \\n     358 H            8.9300    26.5000    20.0340 H             1 RES     \\n     359 H           10.3570    25.7310    20.6870 H             1 RES     \\n     360 H           10.3570    26.3190    19.0410 H             1 RES     \\n     361 C           20.0000     2.1000     0.0340 C             1 RES     \\n     362 H           18.9000     2.1000     0.0340 H             1 RES     \\n     363 H           21.1000     2.1000     0.0340 H             1 RES     \\n     364 C           20.0000     0.7000     0.0340 C             1 RES     \\n     365 H           18.9000     0.7000     0.0340 H             1 RES     \\n     366 H           21.1000     0.7000     0.0340 H             1 RES     \\n     367 C           20.0000    -0.7000     0.0340 C             1 RES     \\n     368 H           18.9000    -0.7000     0.0340 H             1 RES     \\n     369 H           21.1000    -0.7000     0.0340 H             1 RES     \\n     370 C           20.0000    -2.1000     0.0340 C             1 RES     \\n     371 H           18.9000    -2.1000     0.0340 H             1 RES     \\n     372 H           21.1000    -2.1000     0.0340 H             1 RES     \\n     373 C           20.0000     3.5000     0.0340 C             1 RES     \\n     374 H           21.0700     3.5000     0.0340 H             1 RES     \\n     375 H           19.6430     4.2690     0.6870 H             1 RES     \\n     376 H           19.6430     3.6810    -0.9590 H             1 RES     \\n     377 C           20.0000    -3.5000     0.0340 C             1 RES     \\n     378 H           18.9300    -3.5000     0.0340 H             1 RES     \\n     379 H           20.3570    -4.2690     0.6870 H             1 RES     \\n     380 H           20.3570    -3.6810    -0.9590 H             1 RES     \\n     381 C           20.0000     2.1000    10.0340 C             1 RES     \\n     382 H           18.9000     2.1000    10.0340 H             1 RES     \\n     383 H           21.1000     2.1000    10.0340 H             1 RES     \\n     384 C           20.0000     0.7000    10.0340 C             1 RES     \\n     385 H           18.9000     0.7000    10.0340 H             1 RES     \\n     386 H           21.1000     0.7000    10.0340 H             1 RES     \\n     387 C           20.0000    -0.7000    10.0340 C             1 RES     \\n     388 H           18.9000    -0.7000    10.0340 H             1 RES     \\n     389 H           21.1000    -0.7000    10.0340 H             1 RES     \\n     390 C           20.0000    -2.1000    10.0340 C             1 RES     \\n     391 H           18.9000    -2.1000    10.0340 H             1 RES     \\n     392 H           21.1000    -2.1000    10.0340 H             1 RES     \\n     393 C           20.0000     3.5000    10.0340 C             1 RES     \\n     394 H           21.0700     3.5000    10.0340 H             1 RES     \\n     395 H           19.6430     4.2690    10.6870 H             1 RES     \\n     396 H           19.6430     3.6810     9.0410 H             1 RES     \\n     397 C           20.0000    -3.5000    10.0340 C             1 RES     \\n     398 H           18.9300    -3.5000    10.0340 H             1 RES     \\n     399 H           20.3570    -4.2690    10.6870 H             1 RES     \\n     400 H           20.3570    -3.6810     9.0410 H             1 RES     \\n     401 C           20.0000     2.1000    20.0340 C             1 RES     \\n     402 H           18.9000     2.1000    20.0340 H             1 RES     \\n     403 H           21.1000     2.1000    20.0340 H             1 RES     \\n     404 C           20.0000     0.7000    20.0340 C             1 RES     \\n     405 H           18.9000     0.7000    20.0340 H             1 RES     \\n     406 H           21.1000     0.7000    20.0340 H             1 RES     \\n     407 C           20.0000    -0.7000    20.0340 C             1 RES     \\n     408 H           18.9000    -0.7000    20.0340 H             1 RES     \\n     409 H           21.1000    -0.7000    20.0340 H             1 RES     \\n     410 C           20.0000    -2.1000    20.0340 C             1 RES     \\n     411 H           18.9000    -2.1000    20.0340 H             1 RES     \\n     412 H           21.1000    -2.1000    20.0340 H             1 RES     \\n     413 C           20.0000     3.5000    20.0340 C             1 RES     \\n     414 H           21.0700     3.5000    20.0340 H             1 RES     \\n     415 H           19.6430     4.2690    20.6870 H             1 RES     \\n     416 H           19.6430     3.6810    19.0410 H             1 RES     \\n     417 C           20.0000    -3.5000    20.0340 C             1 RES     \\n     418 H           18.9300    -3.5000    20.0340 H             1 RES     \\n     419 H           20.3570    -4.2690    20.6870 H             1 RES     \\n     420 H           20.3570    -3.6810    19.0410 H             1 RES     \\n     421 C           20.0000    17.1000     0.0340 C             1 RES     \\n     422 H           18.9000    17.1000     0.0340 H             1 RES     \\n     423 H           21.1000    17.1000     0.0340 H             1 RES     \\n     424 C           20.0000    15.7000     0.0340 C             1 RES     \\n     425 H           18.9000    15.7000     0.0340 H             1 RES     \\n     426 H           21.1000    15.7000     0.0340 H             1 RES     \\n     427 C           20.0000    14.3000     0.0340 C             1 RES     \\n     428 H           18.9000    14.3000     0.0340 H             1 RES     \\n     429 H           21.1000    14.3000     0.0340 H             1 RES     \\n     430 C           20.0000    12.9000     0.0340 C             1 RES     \\n     431 H           18.9000    12.9000     0.0340 H             1 RES     \\n     432 H           21.1000    12.9000     0.0340 H             1 RES     \\n     433 C           20.0000    18.5000     0.0340 C             1 RES     \\n     434 H           21.0700    18.5000     0.0340 H             1 RES     \\n     435 H           19.6430    19.2690     0.6870 H             1 RES     \\n     436 H           19.6430    18.6810    -0.9590 H             1 RES     \\n     437 C           20.0000    11.5000     0.0340 C             1 RES     \\n     438 H           18.9300    11.5000     0.0340 H             1 RES     \\n     439 H           20.3570    10.7310     0.6870 H             1 RES     \\n     440 H           20.3570    11.3190    -0.9590 H             1 RES     \\n     441 C           20.0000    17.1000    10.0340 C             1 RES     \\n     442 H           18.9000    17.1000    10.0340 H             1 RES     \\n     443 H           21.1000    17.1000    10.0340 H             1 RES     \\n     444 C           20.0000    15.7000    10.0340 C             1 RES     \\n     445 H           18.9000    15.7000    10.0340 H             1 RES     \\n     446 H           21.1000    15.7000    10.0340 H             1 RES     \\n     447 C           20.0000    14.3000    10.0340 C             1 RES     \\n     448 H           18.9000    14.3000    10.0340 H             1 RES     \\n     449 H           21.1000    14.3000    10.0340 H             1 RES     \\n     450 C           20.0000    12.9000    10.0340 C             1 RES     \\n     451 H           18.9000    12.9000    10.0340 H             1 RES     \\n     452 H           21.1000    12.9000    10.0340 H             1 RES     \\n     453 C           20.0000    18.5000    10.0340 C             1 RES     \\n     454 H           21.0700    18.5000    10.0340 H             1 RES     \\n     455 H           19.6430    19.2690    10.6870 H             1 RES     \\n     456 H           19.6430    18.6810     9.0410 H             1 RES     \\n     457 C           20.0000    11.5000    10.0340 C             1 RES     \\n     458 H           18.9300    11.5000    10.0340 H             1 RES     \\n     459 H           20.3570    10.7310    10.6870 H             1 RES     \\n     460 H           20.3570    11.3190     9.0410 H             1 RES     \\n     461 C           20.0000    17.1000    20.0340 C             1 RES     \\n     462 H           18.9000    17.1000    20.0340 H             1 RES     \\n     463 H           21.1000    17.1000    20.0340 H             1 RES     \\n     464 C           20.0000    15.7000    20.0340 C             1 RES     \\n     465 H           18.9000    15.7000    20.0340 H             1 RES     \\n     466 H           21.1000    15.7000    20.0340 H             1 RES     \\n     467 C           20.0000    14.3000    20.0340 C             1 RES     \\n     468 H           18.9000    14.3000    20.0340 H             1 RES     \\n     469 H           21.1000    14.3000    20.0340 H             1 RES     \\n     470 C           20.0000    12.9000    20.0340 C             1 RES     \\n     471 H           18.9000    12.9000    20.0340 H             1 RES     \\n     472 H           21.1000    12.9000    20.0340 H             1 RES     \\n     473 C           20.0000    18.5000    20.0340 C             1 RES     \\n     474 H           21.0700    18.5000    20.0340 H             1 RES     \\n     475 H           19.6430    19.2690    20.6870 H             1 RES     \\n     476 H           19.6430    18.6810    19.0410 H             1 RES     \\n     477 C           20.0000    11.5000    20.0340 C             1 RES     \\n     478 H           18.9300    11.5000    20.0340 H             1 RES     \\n     479 H           20.3570    10.7310    20.6870 H             1 RES     \\n     480 H           20.3570    11.3190    19.0410 H             1 RES     \\n     481 C           20.0000    32.1000     0.0340 C             1 RES     \\n     482 H           18.9000    32.1000     0.0340 H             1 RES     \\n     483 H           21.1000    32.1000     0.0340 H             1 RES     \\n     484 C           20.0000    30.7000     0.0340 C             1 RES     \\n     485 H           18.9000    30.7000     0.0340 H             1 RES     \\n     486 H           21.1000    30.7000     0.0340 H             1 RES     \\n     487 C           20.0000    29.3000     0.0340 C             1 RES     \\n     488 H           18.9000    29.3000     0.0340 H             1 RES     \\n     489 H           21.1000    29.3000     0.0340 H             1 RES     \\n     490 C           20.0000    27.9000     0.0340 C             1 RES     \\n     491 H           18.9000    27.9000     0.0340 H             1 RES     \\n     492 H           21.1000    27.9000     0.0340 H             1 RES     \\n     493 C           20.0000    33.5000     0.0340 C             1 RES     \\n     494 H           21.0700    33.5000     0.0340 H             1 RES     \\n     495 H           19.6430    34.2690     0.6870 H             1 RES     \\n     496 H           19.6430    33.6810    -0.9590 H             1 RES     \\n     497 C           20.0000    26.5000     0.0340 C             1 RES     \\n     498 H           18.9300    26.5000     0.0340 H             1 RES     \\n     499 H           20.3570    25.7310     0.6870 H             1 RES     \\n     500 H           20.3570    26.3190    -0.9590 H             1 RES     \\n     501 C           20.0000    32.1000    10.0340 C             1 RES     \\n     502 H           18.9000    32.1000    10.0340 H             1 RES     \\n     503 H           21.1000    32.1000    10.0340 H             1 RES     \\n     504 C           20.0000    30.7000    10.0340 C             1 RES     \\n     505 H           18.9000    30.7000    10.0340 H             1 RES     \\n     506 H           21.1000    30.7000    10.0340 H             1 RES     \\n     507 C           20.0000    29.3000    10.0340 C             1 RES     \\n     508 H           18.9000    29.3000    10.0340 H             1 RES     \\n     509 H           21.1000    29.3000    10.0340 H             1 RES     \\n     510 C           20.0000    27.9000    10.0340 C             1 RES     \\n     511 H           18.9000    27.9000    10.0340 H             1 RES     \\n     512 H           21.1000    27.9000    10.0340 H             1 RES     \\n     513 C           20.0000    33.5000    10.0340 C             1 RES     \\n     514 H           21.0700    33.5000    10.0340 H             1 RES     \\n     515 H           19.6430    34.2690    10.6870 H             1 RES     \\n     516 H           19.6430    33.6810     9.0410 H             1 RES     \\n     517 C           20.0000    26.5000    10.0340 C             1 RES     \\n     518 H           18.9300    26.5000    10.0340 H             1 RES     \\n     519 H           20.3570    25.7310    10.6870 H             1 RES     \\n     520 H           20.3570    26.3190     9.0410 H             1 RES     \\n     521 C           20.0000    32.1000    20.0340 C             1 RES     \\n     522 H           18.9000    32.1000    20.0340 H             1 RES     \\n     523 H           21.1000    32.1000    20.0340 H             1 RES     \\n     524 C           20.0000    30.7000    20.0340 C             1 RES     \\n     525 H           18.9000    30.7000    20.0340 H             1 RES     \\n     526 H           21.1000    30.7000    20.0340 H             1 RES     \\n     527 C           20.0000    29.3000    20.0340 C             1 RES     \\n     528 H           18.9000    29.3000    20.0340 H             1 RES     \\n     529 H           21.1000    29.3000    20.0340 H             1 RES     \\n     530 C           20.0000    27.9000    20.0340 C             1 RES     \\n     531 H           18.9000    27.9000    20.0340 H             1 RES     \\n     532 H           21.1000    27.9000    20.0340 H             1 RES     \\n     533 C           20.0000    33.5000    20.0340 C             1 RES     \\n     534 H           21.0700    33.5000    20.0340 H             1 RES     \\n     535 H           19.6430    34.2690    20.6870 H             1 RES     \\n     536 H           19.6430    33.6810    19.0410 H             1 RES     \\n     537 C           20.0000    26.5000    20.0340 C             1 RES     \\n     538 H           18.9300    26.5000    20.0340 H             1 RES     \\n     539 H           20.3570    25.7310    20.6870 H             1 RES     \\n     540 H           20.3570    26.3190    19.0410 H             1 RES     \\n@<TRIPOS>BOND\\n       1        1        2 1\\n       2        3        1 1\\n       3        4        1 1\\n       4       13        1 1\\n       5        5        4 1\\n       6        6        4 1\\n       7        7        4 1\\n       8       14       13 1\\n       9       15       13 1\\n      10       16       13 1\\n      11        8        7 1\\n      12        9        7 1\\n      13       10        7 1\\n      14       11       10 1\\n      15       12       10 1\\n      16       17       10 1\\n      17       18       17 1\\n      18       19       17 1\\n      19       20       17 1\\n      20       21       22 1\\n      21       23       21 1\\n      22       24       21 1\\n      23       33       21 1\\n      24       25       24 1\\n      25       26       24 1\\n      26       27       24 1\\n      27       34       33 1\\n      28       35       33 1\\n      29       36       33 1\\n      30       28       27 1\\n      31       29       27 1\\n      32       30       27 1\\n      33       31       30 1\\n      34       32       30 1\\n      35       37       30 1\\n      36       38       37 1\\n      37       39       37 1\\n      38       40       37 1\\n      39       41       42 1\\n      40       43       41 1\\n      41       44       41 1\\n      42       53       41 1\\n      43       45       44 1\\n      44       46       44 1\\n      45       47       44 1\\n      46       54       53 1\\n      47       55       53 1\\n      48       56       53 1\\n      49       48       47 1\\n      50       49       47 1\\n      51       50       47 1\\n      52       51       50 1\\n      53       52       50 1\\n      54       57       50 1\\n      55       58       57 1\\n      56       59       57 1\\n      57       60       57 1\\n      58       61       62 1\\n      59       63       61 1\\n      60       64       61 1\\n      61       73       61 1\\n      62       65       64 1\\n      63       66       64 1\\n      64       67       64 1\\n      65       74       73 1\\n      66       75       73 1\\n      67       76       73 1\\n      68       68       67 1\\n      69       69       67 1\\n      70       70       67 1\\n      71       71       70 1\\n      72       72       70 1\\n      73       77       70 1\\n      74       78       77 1\\n      75       79       77 1\\n      76       80       77 1\\n      77       81       82 1\\n      78       83       81 1\\n      79       84       81 1\\n      80       93       81 1\\n      81       85       84 1\\n      82       86       84 1\\n      83       87       84 1\\n      84       94       93 1\\n      85       95       93 1\\n      86       96       93 1\\n      87       88       87 1\\n      88       89       87 1\\n      89       90       87 1\\n      90       91       90 1\\n      91       92       90 1\\n      92       97       90 1\\n      93       98       97 1\\n      94       99       97 1\\n      95      100       97 1\\n      96      101      102 1\\n      97      103      101 1\\n      98      104      101 1\\n      99      113      101 1\\n     100      105      104 1\\n     101      106      104 1\\n     102      107      104 1\\n     103      114      113 1\\n     104      115      113 1\\n     105      116      113 1\\n     106      108      107 1\\n     107      109      107 1\\n     108      110      107 1\\n     109      111      110 1\\n     110      112      110 1\\n     111      117      110 1\\n     112      118      117 1\\n     113      119      117 1\\n     114      120      117 1\\n     115      121      122 1\\n     116      123      121 1\\n     117      124      121 1\\n     118      133      121 1\\n     119      125      124 1\\n     120      126      124 1\\n     121      127      124 1\\n     122      134      133 1\\n     123      135      133 1\\n     124      136      133 1\\n     125      128      127 1\\n     126      129      127 1\\n     127      130      127 1\\n     128      131      130 1\\n     129      132      130 1\\n     130      137      130 1\\n     131      138      137 1\\n     132      139      137 1\\n     133      140      137 1\\n     134      141      142 1\\n     135      143      141 1\\n     136      144      141 1\\n     137      153      141 1\\n     138      145      144 1\\n     139      146      144 1\\n     140      147      144 1\\n     141      154      153 1\\n     142      155      153 1\\n     143      156      153 1\\n     144      148      147 1\\n     145      149      147 1\\n     146      150      147 1\\n     147      151      150 1\\n     148      152      150 1\\n     149      157      150 1\\n     150      158      157 1\\n     151      159      157 1\\n     152      160      157 1\\n     153      161      162 1\\n     154      163      161 1\\n     155      164      161 1\\n     156      173      161 1\\n     157      165      164 1\\n     158      166      164 1\\n     159      167      164 1\\n     160      174      173 1\\n     161      175      173 1\\n     162      176      173 1\\n     163      168      167 1\\n     164      169      167 1\\n     165      170      167 1\\n     166      171      170 1\\n     167      172      170 1\\n     168      177      170 1\\n     169      178      177 1\\n     170      179      177 1\\n     171      180      177 1\\n     172      181      182 1\\n     173      183      181 1\\n     174      184      181 1\\n     175      193      181 1\\n     176      185      184 1\\n     177      186      184 1\\n     178      187      184 1\\n     179      194      193 1\\n     180      195      193 1\\n     181      196      193 1\\n     182      188      187 1\\n     183      189      187 1\\n     184      190      187 1\\n     185      191      190 1\\n     186      192      190 1\\n     187      197      190 1\\n     188      198      197 1\\n     189      199      197 1\\n     190      200      197 1\\n     191      201      202 1\\n     192      203      201 1\\n     193      204      201 1\\n     194      213      201 1\\n     195      205      204 1\\n     196      206      204 1\\n     197      207      204 1\\n     198      214      213 1\\n     199      215      213 1\\n     200      216      213 1\\n     201      208      207 1\\n     202      209      207 1\\n     203      210      207 1\\n     204      211      210 1\\n     205      212      210 1\\n     206      217      210 1\\n     207      218      217 1\\n     208      219      217 1\\n     209      220      217 1\\n     210      221      222 1\\n     211      223      221 1\\n     212      224      221 1\\n     213      233      221 1\\n     214      225      224 1\\n     215      226      224 1\\n     216      227      224 1\\n     217      234      233 1\\n     218      235      233 1\\n     219      236      233 1\\n     220      228      227 1\\n     221      229      227 1\\n     222      230      227 1\\n     223      231      230 1\\n     224      232      230 1\\n     225      237      230 1\\n     226      238      237 1\\n     227      239      237 1\\n     228      240      237 1\\n     229      241      242 1\\n     230      243      241 1\\n     231      244      241 1\\n     232      253      241 1\\n     233      245      244 1\\n     234      246      244 1\\n     235      247      244 1\\n     236      254      253 1\\n     237      255      253 1\\n     238      256      253 1\\n     239      248      247 1\\n     240      249      247 1\\n     241      250      247 1\\n     242      251      250 1\\n     243      252      250 1\\n     244      257      250 1\\n     245      258      257 1\\n     246      259      257 1\\n     247      260      257 1\\n     248      261      262 1\\n     249      263      261 1\\n     250      264      261 1\\n     251      273      261 1\\n     252      265      264 1\\n     253      266      264 1\\n     254      267      264 1\\n     255      274      273 1\\n     256      275      273 1\\n     257      276      273 1\\n     258      268      267 1\\n     259      269      267 1\\n     260      270      267 1\\n     261      271      270 1\\n     262      272      270 1\\n     263      277      270 1\\n     264      278      277 1\\n     265      279      277 1\\n     266      280      277 1\\n     267      281      282 1\\n     268      283      281 1\\n     269      284      281 1\\n     270      293      281 1\\n     271      285      284 1\\n     272      286      284 1\\n     273      287      284 1\\n     274      294      293 1\\n     275      295      293 1\\n     276      296      293 1\\n     277      288      287 1\\n     278      289      287 1\\n     279      290      287 1\\n     280      291      290 1\\n     281      292      290 1\\n     282      297      290 1\\n     283      298      297 1\\n     284      299      297 1\\n     285      300      297 1\\n     286      301      302 1\\n     287      303      301 1\\n     288      304      301 1\\n     289      313      301 1\\n     290      305      304 1\\n     291      306      304 1\\n     292      307      304 1\\n     293      314      313 1\\n     294      315      313 1\\n     295      316      313 1\\n     296      308      307 1\\n     297      309      307 1\\n     298      310      307 1\\n     299      311      310 1\\n     300      312      310 1\\n     301      317      310 1\\n     302      318      317 1\\n     303      319      317 1\\n     304      320      317 1\\n     305      321      322 1\\n     306      323      321 1\\n     307      324      321 1\\n     308      333      321 1\\n     309      325      324 1\\n     310      326      324 1\\n     311      327      324 1\\n     312      334      333 1\\n     313      335      333 1\\n     314      336      333 1\\n     315      328      327 1\\n     316      329      327 1\\n     317      330      327 1\\n     318      331      330 1\\n     319      332      330 1\\n     320      337      330 1\\n     321      338      337 1\\n     322      339      337 1\\n     323      340      337 1\\n     324      341      342 1\\n     325      343      341 1\\n     326      344      341 1\\n     327      353      341 1\\n     328      345      344 1\\n     329      346      344 1\\n     330      347      344 1\\n     331      354      353 1\\n     332      355      353 1\\n     333      356      353 1\\n     334      348      347 1\\n     335      349      347 1\\n     336      350      347 1\\n     337      351      350 1\\n     338      352      350 1\\n     339      357      350 1\\n     340      358      357 1\\n     341      359      357 1\\n     342      360      357 1\\n     343      361      362 1\\n     344      363      361 1\\n     345      364      361 1\\n     346      373      361 1\\n     347      365      364 1\\n     348      366      364 1\\n     349      367      364 1\\n     350      374      373 1\\n     351      375      373 1\\n     352      376      373 1\\n     353      368      367 1\\n     354      369      367 1\\n     355      370      367 1\\n     356      371      370 1\\n     357      372      370 1\\n     358      377      370 1\\n     359      378      377 1\\n     360      379      377 1\\n     361      380      377 1\\n     362      381      382 1\\n     363      383      381 1\\n     364      384      381 1\\n     365      393      381 1\\n     366      385      384 1\\n     367      386      384 1\\n     368      387      384 1\\n     369      394      393 1\\n     370      395      393 1\\n     371      396      393 1\\n     372      388      387 1\\n     373      389      387 1\\n     374      390      387 1\\n     375      391      390 1\\n     376      392      390 1\\n     377      397      390 1\\n     378      398      397 1\\n     379      399      397 1\\n     380      400      397 1\\n     381      401      402 1\\n     382      403      401 1\\n     383      404      401 1\\n     384      413      401 1\\n     385      405      404 1\\n     386      406      404 1\\n     387      407      404 1\\n     388      414      413 1\\n     389      415      413 1\\n     390      416      413 1\\n     391      408      407 1\\n     392      409      407 1\\n     393      410      407 1\\n     394      411      410 1\\n     395      412      410 1\\n     396      417      410 1\\n     397      418      417 1\\n     398      419      417 1\\n     399      420      417 1\\n     400      421      422 1\\n     401      423      421 1\\n     402      424      421 1\\n     403      433      421 1\\n     404      425      424 1\\n     405      426      424 1\\n     406      427      424 1\\n     407      434      433 1\\n     408      435      433 1\\n     409      436      433 1\\n     410      428      427 1\\n     411      429      427 1\\n     412      430      427 1\\n     413      431      430 1\\n     414      432      430 1\\n     415      437      430 1\\n     416      438      437 1\\n     417      439      437 1\\n     418      440      437 1\\n     419      441      442 1\\n     420      443      441 1\\n     421      444      441 1\\n     422      453      441 1\\n     423      445      444 1\\n     424      446      444 1\\n     425      447      444 1\\n     426      454      453 1\\n     427      455      453 1\\n     428      456      453 1\\n     429      448      447 1\\n     430      449      447 1\\n     431      450      447 1\\n     432      451      450 1\\n     433      452      450 1\\n     434      457      450 1\\n     435      458      457 1\\n     436      459      457 1\\n     437      460      457 1\\n     438      461      462 1\\n     439      463      461 1\\n     440      464      461 1\\n     441      473      461 1\\n     442      465      464 1\\n     443      466      464 1\\n     444      467      464 1\\n     445      474      473 1\\n     446      475      473 1\\n     447      476      473 1\\n     448      468      467 1\\n     449      469      467 1\\n     450      470      467 1\\n     451      471      470 1\\n     452      472      470 1\\n     453      477      470 1\\n     454      478      477 1\\n     455      479      477 1\\n     456      480      477 1\\n     457      481      482 1\\n     458      483      481 1\\n     459      484      481 1\\n     460      493      481 1\\n     461      485      484 1\\n     462      486      484 1\\n     463      487      484 1\\n     464      494      493 1\\n     465      495      493 1\\n     466      496      493 1\\n     467      488      487 1\\n     468      489      487 1\\n     469      490      487 1\\n     470      491      490 1\\n     471      492      490 1\\n     472      497      490 1\\n     473      498      497 1\\n     474      499      497 1\\n     475      500      497 1\\n     476      501      502 1\\n     477      503      501 1\\n     478      504      501 1\\n     479      513      501 1\\n     480      505      504 1\\n     481      506      504 1\\n     482      507      504 1\\n     483      514      513 1\\n     484      515      513 1\\n     485      516      513 1\\n     486      508      507 1\\n     487      509      507 1\\n     488      510      507 1\\n     489      511      510 1\\n     490      512      510 1\\n     491      517      510 1\\n     492      518      517 1\\n     493      519      517 1\\n     494      520      517 1\\n     495      521      522 1\\n     496      523      521 1\\n     497      524      521 1\\n     498      533      521 1\\n     499      525      524 1\\n     500      526      524 1\\n     501      527      524 1\\n     502      534      533 1\\n     503      535      533 1\\n     504      536      533 1\\n     505      528      527 1\\n     506      529      527 1\\n     507      530      527 1\\n     508      531      530 1\\n     509      532      530 1\\n     510      537      530 1\\n     511      538      537 1\\n     512      539      537 1\\n     513      540      537 1\\n@<TRIPOS>SUBSTRUCTURE\\n       1 RES             1 RESIDUE    0 **** ROOT      0\\n\",\"mol2\");\n\tviewer_1623442346177273.setStyle({\"stick\": {\"radius\": 0.2, \"color\": \"grey\"}, \"sphere\": {\"scale\": 0.3, \"colorscheme\": {}}});\n\tviewer_1623442346177273.zoomTo();\nviewer_1623442346177273.render();\n});\n</script>",
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       "        <p id=\"3dmolwarning_1623442346177273\" 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",
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       "viewer_1623442346177273.zoomTo();\n",
       "\tviewer_1623442346177273.addModel(\"@<TRIPOS>MOLECULE\\nRES\\n540 513 1 0 1\\nSMALL\\nNO_CHARGES\\n@<TRIPOS>CRYSIN\\n   27.2000    43.5380    26.6460    90.0000    90.0000    90.0000  1  1\\n@<TRIPOS>ATOM\\n       1 C            0.0000     2.1000     0.0340 C             1 RES     \\n       2 H           -1.1000     2.1000     0.0340 H             1 RES     \\n       3 H            1.1000     2.1000     0.0340 H             1 RES     \\n       4 C            0.0000     0.7000     0.0340 C             1 RES     \\n       5 H           -1.1000     0.7000     0.0340 H             1 RES     \\n       6 H            1.1000     0.7000     0.0340 H             1 RES     \\n       7 C            0.0000    -0.7000     0.0340 C             1 RES     \\n       8 H           -1.1000    -0.7000     0.0340 H             1 RES     \\n       9 H            1.1000    -0.7000     0.0340 H             1 RES     \\n      10 C            0.0000    -2.1000     0.0340 C             1 RES     \\n      11 H           -1.1000    -2.1000     0.0340 H             1 RES     \\n      12 H            1.1000    -2.1000     0.0340 H             1 RES     \\n      13 C            0.0000     3.5000     0.0340 C             1 RES     \\n      14 H            1.0700     3.5000     0.0340 H             1 RES     \\n      15 H           -0.3570     4.2690     0.6870 H             1 RES     \\n      16 H           -0.3570     3.6810    -0.9590 H             1 RES     \\n      17 C           -0.0000    -3.5000     0.0340 C             1 RES     \\n      18 H           -1.0700    -3.5000     0.0340 H             1 RES     \\n      19 H            0.3570    -4.2690     0.6870 H             1 RES     \\n      20 H            0.3570    -3.6810    -0.9590 H             1 RES     \\n      21 C            0.0000     2.1000    10.0340 C             1 RES     \\n      22 H           -1.1000     2.1000    10.0340 H             1 RES     \\n      23 H            1.1000     2.1000    10.0340 H             1 RES     \\n      24 C            0.0000     0.7000    10.0340 C             1 RES     \\n      25 H           -1.1000     0.7000    10.0340 H             1 RES     \\n      26 H            1.1000     0.7000    10.0340 H             1 RES     \\n      27 C            0.0000    -0.7000    10.0340 C             1 RES     \\n      28 H           -1.1000    -0.7000    10.0340 H             1 RES     \\n      29 H            1.1000    -0.7000    10.0340 H             1 RES     \\n      30 C            0.0000    -2.1000    10.0340 C             1 RES     \\n      31 H           -1.1000    -2.1000    10.0340 H             1 RES     \\n      32 H            1.1000    -2.1000    10.0340 H             1 RES     \\n      33 C            0.0000     3.5000    10.0340 C             1 RES     \\n      34 H            1.0700     3.5000    10.0340 H             1 RES     \\n      35 H           -0.3570     4.2690    10.6870 H             1 RES     \\n      36 H           -0.3570     3.6810     9.0410 H             1 RES     \\n      37 C           -0.0000    -3.5000    10.0340 C             1 RES     \\n      38 H           -1.0700    -3.5000    10.0340 H             1 RES     \\n      39 H            0.3570    -4.2690    10.6870 H             1 RES     \\n      40 H            0.3570    -3.6810     9.0410 H             1 RES     \\n      41 C            0.0000     2.1000    20.0340 C             1 RES     \\n      42 H           -1.1000     2.1000    20.0340 H             1 RES     \\n      43 H            1.1000     2.1000    20.0340 H             1 RES     \\n      44 C            0.0000     0.7000    20.0340 C             1 RES     \\n      45 H           -1.1000     0.7000    20.0340 H             1 RES     \\n      46 H            1.1000     0.7000    20.0340 H             1 RES     \\n      47 C            0.0000    -0.7000    20.0340 C             1 RES     \\n      48 H           -1.1000    -0.7000    20.0340 H             1 RES     \\n      49 H            1.1000    -0.7000    20.0340 H             1 RES     \\n      50 C            0.0000    -2.1000    20.0340 C             1 RES     \\n      51 H           -1.1000    -2.1000    20.0340 H             1 RES     \\n      52 H            1.1000    -2.1000    20.0340 H             1 RES     \\n      53 C            0.0000     3.5000    20.0340 C             1 RES     \\n      54 H            1.0700     3.5000    20.0340 H             1 RES     \\n      55 H           -0.3570     4.2690    20.6870 H             1 RES     \\n      56 H           -0.3570     3.6810    19.0410 H             1 RES     \\n      57 C           -0.0000    -3.5000    20.0340 C             1 RES     \\n      58 H           -1.0700    -3.5000    20.0340 H             1 RES     \\n      59 H            0.3570    -4.2690    20.6870 H             1 RES     \\n      60 H            0.3570    -3.6810    19.0410 H             1 RES     \\n      61 C            0.0000    17.1000     0.0340 C             1 RES     \\n      62 H           -1.1000    17.1000     0.0340 H             1 RES     \\n      63 H            1.1000    17.1000     0.0340 H             1 RES     \\n      64 C            0.0000    15.7000     0.0340 C             1 RES     \\n      65 H           -1.1000    15.7000     0.0340 H             1 RES     \\n      66 H            1.1000    15.7000     0.0340 H             1 RES     \\n      67 C            0.0000    14.3000     0.0340 C             1 RES     \\n      68 H           -1.1000    14.3000     0.0340 H             1 RES     \\n      69 H            1.1000    14.3000     0.0340 H             1 RES     \\n      70 C            0.0000    12.9000     0.0340 C             1 RES     \\n      71 H           -1.1000    12.9000     0.0340 H             1 RES     \\n      72 H            1.1000    12.9000     0.0340 H             1 RES     \\n      73 C            0.0000    18.5000     0.0340 C             1 RES     \\n      74 H            1.0700    18.5000     0.0340 H             1 RES     \\n      75 H           -0.3570    19.2690     0.6870 H             1 RES     \\n      76 H           -0.3570    18.6810    -0.9590 H             1 RES     \\n      77 C           -0.0000    11.5000     0.0340 C             1 RES     \\n      78 H           -1.0700    11.5000     0.0340 H             1 RES     \\n      79 H            0.3570    10.7310     0.6870 H             1 RES     \\n      80 H            0.3570    11.3190    -0.9590 H             1 RES     \\n      81 C            0.0000    17.1000    10.0340 C             1 RES     \\n      82 H           -1.1000    17.1000    10.0340 H             1 RES     \\n      83 H            1.1000    17.1000    10.0340 H             1 RES     \\n      84 C            0.0000    15.7000    10.0340 C             1 RES     \\n      85 H           -1.1000    15.7000    10.0340 H             1 RES     \\n      86 H            1.1000    15.7000    10.0340 H             1 RES     \\n      87 C            0.0000    14.3000    10.0340 C             1 RES     \\n      88 H           -1.1000    14.3000    10.0340 H             1 RES     \\n      89 H            1.1000    14.3000    10.0340 H             1 RES     \\n      90 C            0.0000    12.9000    10.0340 C             1 RES     \\n      91 H           -1.1000    12.9000    10.0340 H             1 RES     \\n      92 H            1.1000    12.9000    10.0340 H             1 RES     \\n      93 C            0.0000    18.5000    10.0340 C             1 RES     \\n      94 H            1.0700    18.5000    10.0340 H             1 RES     \\n      95 H           -0.3570    19.2690    10.6870 H             1 RES     \\n      96 H           -0.3570    18.6810     9.0410 H             1 RES     \\n      97 C           -0.0000    11.5000    10.0340 C             1 RES     \\n      98 H           -1.0700    11.5000    10.0340 H             1 RES     \\n      99 H            0.3570    10.7310    10.6870 H             1 RES     \\n     100 H            0.3570    11.3190     9.0410 H             1 RES     \\n     101 C            0.0000    17.1000    20.0340 C             1 RES     \\n     102 H           -1.1000    17.1000    20.0340 H             1 RES     \\n     103 H            1.1000    17.1000    20.0340 H             1 RES     \\n     104 C            0.0000    15.7000    20.0340 C             1 RES     \\n     105 H           -1.1000    15.7000    20.0340 H             1 RES     \\n     106 H            1.1000    15.7000    20.0340 H             1 RES     \\n     107 C            0.0000    14.3000    20.0340 C             1 RES     \\n     108 H           -1.1000    14.3000    20.0340 H             1 RES     \\n     109 H            1.1000    14.3000    20.0340 H             1 RES     \\n     110 C            0.0000    12.9000    20.0340 C             1 RES     \\n     111 H           -1.1000    12.9000    20.0340 H             1 RES     \\n     112 H            1.1000    12.9000    20.0340 H             1 RES     \\n     113 C            0.0000    18.5000    20.0340 C             1 RES     \\n     114 H            1.0700    18.5000    20.0340 H             1 RES     \\n     115 H           -0.3570    19.2690    20.6870 H             1 RES     \\n     116 H           -0.3570    18.6810    19.0410 H             1 RES     \\n     117 C           -0.0000    11.5000    20.0340 C             1 RES     \\n     118 H           -1.0700    11.5000    20.0340 H             1 RES     \\n     119 H            0.3570    10.7310    20.6870 H             1 RES     \\n     120 H            0.3570    11.3190    19.0410 H             1 RES     \\n     121 C            0.0000    32.1000     0.0340 C             1 RES     \\n     122 H           -1.1000    32.1000     0.0340 H             1 RES     \\n     123 H            1.1000    32.1000     0.0340 H             1 RES     \\n     124 C            0.0000    30.7000     0.0340 C             1 RES     \\n     125 H           -1.1000    30.7000     0.0340 H             1 RES     \\n     126 H            1.1000    30.7000     0.0340 H             1 RES     \\n     127 C            0.0000    29.3000     0.0340 C             1 RES     \\n     128 H           -1.1000    29.3000     0.0340 H             1 RES     \\n     129 H            1.1000    29.3000     0.0340 H             1 RES     \\n     130 C            0.0000    27.9000     0.0340 C             1 RES     \\n     131 H           -1.1000    27.9000     0.0340 H             1 RES     \\n     132 H            1.1000    27.9000     0.0340 H             1 RES     \\n     133 C            0.0000    33.5000     0.0340 C             1 RES     \\n     134 H            1.0700    33.5000     0.0340 H             1 RES     \\n     135 H           -0.3570    34.2690     0.6870 H             1 RES     \\n     136 H           -0.3570    33.6810    -0.9590 H             1 RES     \\n     137 C           -0.0000    26.5000     0.0340 C             1 RES     \\n     138 H           -1.0700    26.5000     0.0340 H             1 RES     \\n     139 H            0.3570    25.7310     0.6870 H             1 RES     \\n     140 H            0.3570    26.3190    -0.9590 H             1 RES     \\n     141 C            0.0000    32.1000    10.0340 C             1 RES     \\n     142 H           -1.1000    32.1000    10.0340 H             1 RES     \\n     143 H            1.1000    32.1000    10.0340 H             1 RES     \\n     144 C            0.0000    30.7000    10.0340 C             1 RES     \\n     145 H           -1.1000    30.7000    10.0340 H             1 RES     \\n     146 H            1.1000    30.7000    10.0340 H             1 RES     \\n     147 C            0.0000    29.3000    10.0340 C             1 RES     \\n     148 H           -1.1000    29.3000    10.0340 H             1 RES     \\n     149 H            1.1000    29.3000    10.0340 H             1 RES     \\n     150 C            0.0000    27.9000    10.0340 C             1 RES     \\n     151 H           -1.1000    27.9000    10.0340 H             1 RES     \\n     152 H            1.1000    27.9000    10.0340 H             1 RES     \\n     153 C            0.0000    33.5000    10.0340 C             1 RES     \\n     154 H            1.0700    33.5000    10.0340 H             1 RES     \\n     155 H           -0.3570    34.2690    10.6870 H             1 RES     \\n     156 H           -0.3570    33.6810     9.0410 H             1 RES     \\n     157 C           -0.0000    26.5000    10.0340 C             1 RES     \\n     158 H           -1.0700    26.5000    10.0340 H             1 RES     \\n     159 H            0.3570    25.7310    10.6870 H             1 RES     \\n     160 H            0.3570    26.3190     9.0410 H             1 RES     \\n     161 C            0.0000    32.1000    20.0340 C             1 RES     \\n     162 H           -1.1000    32.1000    20.0340 H             1 RES     \\n     163 H            1.1000    32.1000    20.0340 H             1 RES     \\n     164 C            0.0000    30.7000    20.0340 C             1 RES     \\n     165 H           -1.1000    30.7000    20.0340 H             1 RES     \\n     166 H            1.1000    30.7000    20.0340 H             1 RES     \\n     167 C            0.0000    29.3000    20.0340 C             1 RES     \\n     168 H           -1.1000    29.3000    20.0340 H             1 RES     \\n     169 H            1.1000    29.3000    20.0340 H             1 RES     \\n     170 C            0.0000    27.9000    20.0340 C             1 RES     \\n     171 H           -1.1000    27.9000    20.0340 H             1 RES     \\n     172 H            1.1000    27.9000    20.0340 H             1 RES     \\n     173 C            0.0000    33.5000    20.0340 C             1 RES     \\n     174 H            1.0700    33.5000    20.0340 H             1 RES     \\n     175 H           -0.3570    34.2690    20.6870 H             1 RES     \\n     176 H           -0.3570    33.6810    19.0410 H             1 RES     \\n     177 C           -0.0000    26.5000    20.0340 C             1 RES     \\n     178 H           -1.0700    26.5000    20.0340 H             1 RES     \\n     179 H            0.3570    25.7310    20.6870 H             1 RES     \\n     180 H            0.3570    26.3190    19.0410 H             1 RES     \\n     181 C           10.0000     2.1000     0.0340 C             1 RES     \\n     182 H            8.9000     2.1000     0.0340 H             1 RES     \\n     183 H           11.1000     2.1000     0.0340 H             1 RES     \\n     184 C           10.0000     0.7000     0.0340 C             1 RES     \\n     185 H            8.9000     0.7000     0.0340 H             1 RES     \\n     186 H           11.1000     0.7000     0.0340 H             1 RES     \\n     187 C           10.0000    -0.7000     0.0340 C             1 RES     \\n     188 H            8.9000    -0.7000     0.0340 H             1 RES     \\n     189 H           11.1000    -0.7000     0.0340 H             1 RES     \\n     190 C           10.0000    -2.1000     0.0340 C             1 RES     \\n     191 H            8.9000    -2.1000     0.0340 H             1 RES     \\n     192 H           11.1000    -2.1000     0.0340 H             1 RES     \\n     193 C           10.0000     3.5000     0.0340 C             1 RES     \\n     194 H           11.0700     3.5000     0.0340 H             1 RES     \\n     195 H            9.6430     4.2690     0.6870 H             1 RES     \\n     196 H            9.6430     3.6810    -0.9590 H             1 RES     \\n     197 C           10.0000    -3.5000     0.0340 C             1 RES     \\n     198 H            8.9300    -3.5000     0.0340 H             1 RES     \\n     199 H           10.3570    -4.2690     0.6870 H             1 RES     \\n     200 H           10.3570    -3.6810    -0.9590 H             1 RES     \\n     201 C           10.0000     2.1000    10.0340 C             1 RES     \\n     202 H            8.9000     2.1000    10.0340 H             1 RES     \\n     203 H           11.1000     2.1000    10.0340 H             1 RES     \\n     204 C           10.0000     0.7000    10.0340 C             1 RES     \\n     205 H            8.9000     0.7000    10.0340 H             1 RES     \\n     206 H           11.1000     0.7000    10.0340 H             1 RES     \\n     207 C           10.0000    -0.7000    10.0340 C             1 RES     \\n     208 H            8.9000    -0.7000    10.0340 H             1 RES     \\n     209 H           11.1000    -0.7000    10.0340 H             1 RES     \\n     210 C           10.0000    -2.1000    10.0340 C             1 RES     \\n     211 H            8.9000    -2.1000    10.0340 H             1 RES     \\n     212 H           11.1000    -2.1000    10.0340 H             1 RES     \\n     213 C           10.0000     3.5000    10.0340 C             1 RES     \\n     214 H           11.0700     3.5000    10.0340 H             1 RES     \\n     215 H            9.6430     4.2690    10.6870 H             1 RES     \\n     216 H            9.6430     3.6810     9.0410 H             1 RES     \\n     217 C           10.0000    -3.5000    10.0340 C             1 RES     \\n     218 H            8.9300    -3.5000    10.0340 H             1 RES     \\n     219 H           10.3570    -4.2690    10.6870 H             1 RES     \\n     220 H           10.3570    -3.6810     9.0410 H             1 RES     \\n     221 C           10.0000     2.1000    20.0340 C             1 RES     \\n     222 H            8.9000     2.1000    20.0340 H             1 RES     \\n     223 H           11.1000     2.1000    20.0340 H             1 RES     \\n     224 C           10.0000     0.7000    20.0340 C             1 RES     \\n     225 H            8.9000     0.7000    20.0340 H             1 RES     \\n     226 H           11.1000     0.7000    20.0340 H             1 RES     \\n     227 C           10.0000    -0.7000    20.0340 C             1 RES     \\n     228 H            8.9000    -0.7000    20.0340 H             1 RES     \\n     229 H           11.1000    -0.7000    20.0340 H             1 RES     \\n     230 C           10.0000    -2.1000    20.0340 C             1 RES     \\n     231 H            8.9000    -2.1000    20.0340 H             1 RES     \\n     232 H           11.1000    -2.1000    20.0340 H             1 RES     \\n     233 C           10.0000     3.5000    20.0340 C             1 RES     \\n     234 H           11.0700     3.5000    20.0340 H             1 RES     \\n     235 H            9.6430     4.2690    20.6870 H             1 RES     \\n     236 H            9.6430     3.6810    19.0410 H             1 RES     \\n     237 C           10.0000    -3.5000    20.0340 C             1 RES     \\n     238 H            8.9300    -3.5000    20.0340 H             1 RES     \\n     239 H           10.3570    -4.2690    20.6870 H             1 RES     \\n     240 H           10.3570    -3.6810    19.0410 H             1 RES     \\n     241 C           10.0000    17.1000     0.0340 C             1 RES     \\n     242 H            8.9000    17.1000     0.0340 H             1 RES     \\n     243 H           11.1000    17.1000     0.0340 H             1 RES     \\n     244 C           10.0000    15.7000     0.0340 C             1 RES     \\n     245 H            8.9000    15.7000     0.0340 H             1 RES     \\n     246 H           11.1000    15.7000     0.0340 H             1 RES     \\n     247 C           10.0000    14.3000     0.0340 C             1 RES     \\n     248 H            8.9000    14.3000     0.0340 H             1 RES     \\n     249 H           11.1000    14.3000     0.0340 H             1 RES     \\n     250 C           10.0000    12.9000     0.0340 C             1 RES     \\n     251 H            8.9000    12.9000     0.0340 H             1 RES     \\n     252 H           11.1000    12.9000     0.0340 H             1 RES     \\n     253 C           10.0000    18.5000     0.0340 C             1 RES     \\n     254 H           11.0700    18.5000     0.0340 H             1 RES     \\n     255 H            9.6430    19.2690     0.6870 H             1 RES     \\n     256 H            9.6430    18.6810    -0.9590 H             1 RES     \\n     257 C           10.0000    11.5000     0.0340 C             1 RES     \\n     258 H            8.9300    11.5000     0.0340 H             1 RES     \\n     259 H           10.3570    10.7310     0.6870 H             1 RES     \\n     260 H           10.3570    11.3190    -0.9590 H             1 RES     \\n     261 C           10.0000    17.1000    10.0340 C             1 RES     \\n     262 H            8.9000    17.1000    10.0340 H             1 RES     \\n     263 H           11.1000    17.1000    10.0340 H             1 RES     \\n     264 C           10.0000    15.7000    10.0340 C             1 RES     \\n     265 H            8.9000    15.7000    10.0340 H             1 RES     \\n     266 H           11.1000    15.7000    10.0340 H             1 RES     \\n     267 C           10.0000    14.3000    10.0340 C             1 RES     \\n     268 H            8.9000    14.3000    10.0340 H             1 RES     \\n     269 H           11.1000    14.3000    10.0340 H             1 RES     \\n     270 C           10.0000    12.9000    10.0340 C             1 RES     \\n     271 H            8.9000    12.9000    10.0340 H             1 RES     \\n     272 H           11.1000    12.9000    10.0340 H             1 RES     \\n     273 C           10.0000    18.5000    10.0340 C             1 RES     \\n     274 H           11.0700    18.5000    10.0340 H             1 RES     \\n     275 H            9.6430    19.2690    10.6870 H             1 RES     \\n     276 H            9.6430    18.6810     9.0410 H             1 RES     \\n     277 C           10.0000    11.5000    10.0340 C             1 RES     \\n     278 H            8.9300    11.5000    10.0340 H             1 RES     \\n     279 H           10.3570    10.7310    10.6870 H             1 RES     \\n     280 H           10.3570    11.3190     9.0410 H             1 RES     \\n     281 C           10.0000    17.1000    20.0340 C             1 RES     \\n     282 H            8.9000    17.1000    20.0340 H             1 RES     \\n     283 H           11.1000    17.1000    20.0340 H             1 RES     \\n     284 C           10.0000    15.7000    20.0340 C             1 RES     \\n     285 H            8.9000    15.7000    20.0340 H             1 RES     \\n     286 H           11.1000    15.7000    20.0340 H             1 RES     \\n     287 C           10.0000    14.3000    20.0340 C             1 RES     \\n     288 H            8.9000    14.3000    20.0340 H             1 RES     \\n     289 H           11.1000    14.3000    20.0340 H             1 RES     \\n     290 C           10.0000    12.9000    20.0340 C             1 RES     \\n     291 H            8.9000    12.9000    20.0340 H             1 RES     \\n     292 H           11.1000    12.9000    20.0340 H             1 RES     \\n     293 C           10.0000    18.5000    20.0340 C             1 RES     \\n     294 H           11.0700    18.5000    20.0340 H             1 RES     \\n     295 H            9.6430    19.2690    20.6870 H             1 RES     \\n     296 H            9.6430    18.6810    19.0410 H             1 RES     \\n     297 C           10.0000    11.5000    20.0340 C             1 RES     \\n     298 H            8.9300    11.5000    20.0340 H             1 RES     \\n     299 H           10.3570    10.7310    20.6870 H             1 RES     \\n     300 H           10.3570    11.3190    19.0410 H             1 RES     \\n     301 C           10.0000    32.1000     0.0340 C             1 RES     \\n     302 H            8.9000    32.1000     0.0340 H             1 RES     \\n     303 H           11.1000    32.1000     0.0340 H             1 RES     \\n     304 C           10.0000    30.7000     0.0340 C             1 RES     \\n     305 H            8.9000    30.7000     0.0340 H             1 RES     \\n     306 H           11.1000    30.7000     0.0340 H             1 RES     \\n     307 C           10.0000    29.3000     0.0340 C             1 RES     \\n     308 H            8.9000    29.3000     0.0340 H             1 RES     \\n     309 H           11.1000    29.3000     0.0340 H             1 RES     \\n     310 C           10.0000    27.9000     0.0340 C             1 RES     \\n     311 H            8.9000    27.9000     0.0340 H             1 RES     \\n     312 H           11.1000    27.9000     0.0340 H             1 RES     \\n     313 C           10.0000    33.5000     0.0340 C             1 RES     \\n     314 H           11.0700    33.5000     0.0340 H             1 RES     \\n     315 H            9.6430    34.2690     0.6870 H             1 RES     \\n     316 H            9.6430    33.6810    -0.9590 H             1 RES     \\n     317 C           10.0000    26.5000     0.0340 C             1 RES     \\n     318 H            8.9300    26.5000     0.0340 H             1 RES     \\n     319 H           10.3570    25.7310     0.6870 H             1 RES     \\n     320 H           10.3570    26.3190    -0.9590 H             1 RES     \\n     321 C           10.0000    32.1000    10.0340 C             1 RES     \\n     322 H            8.9000    32.1000    10.0340 H             1 RES     \\n     323 H           11.1000    32.1000    10.0340 H             1 RES     \\n     324 C           10.0000    30.7000    10.0340 C             1 RES     \\n     325 H            8.9000    30.7000    10.0340 H             1 RES     \\n     326 H           11.1000    30.7000    10.0340 H             1 RES     \\n     327 C           10.0000    29.3000    10.0340 C             1 RES     \\n     328 H            8.9000    29.3000    10.0340 H             1 RES     \\n     329 H           11.1000    29.3000    10.0340 H             1 RES     \\n     330 C           10.0000    27.9000    10.0340 C             1 RES     \\n     331 H            8.9000    27.9000    10.0340 H             1 RES     \\n     332 H           11.1000    27.9000    10.0340 H             1 RES     \\n     333 C           10.0000    33.5000    10.0340 C             1 RES     \\n     334 H           11.0700    33.5000    10.0340 H             1 RES     \\n     335 H            9.6430    34.2690    10.6870 H             1 RES     \\n     336 H            9.6430    33.6810     9.0410 H             1 RES     \\n     337 C           10.0000    26.5000    10.0340 C             1 RES     \\n     338 H            8.9300    26.5000    10.0340 H             1 RES     \\n     339 H           10.3570    25.7310    10.6870 H             1 RES     \\n     340 H           10.3570    26.3190     9.0410 H             1 RES     \\n     341 C           10.0000    32.1000    20.0340 C             1 RES     \\n     342 H            8.9000    32.1000    20.0340 H             1 RES     \\n     343 H           11.1000    32.1000    20.0340 H             1 RES     \\n     344 C           10.0000    30.7000    20.0340 C             1 RES     \\n     345 H            8.9000    30.7000    20.0340 H             1 RES     \\n     346 H           11.1000    30.7000    20.0340 H             1 RES     \\n     347 C           10.0000    29.3000    20.0340 C             1 RES     \\n     348 H            8.9000    29.3000    20.0340 H             1 RES     \\n     349 H           11.1000    29.3000    20.0340 H             1 RES     \\n     350 C           10.0000    27.9000    20.0340 C             1 RES     \\n     351 H            8.9000    27.9000    20.0340 H             1 RES     \\n     352 H           11.1000    27.9000    20.0340 H             1 RES     \\n     353 C           10.0000    33.5000    20.0340 C             1 RES     \\n     354 H           11.0700    33.5000    20.0340 H             1 RES     \\n     355 H            9.6430    34.2690    20.6870 H             1 RES     \\n     356 H            9.6430    33.6810    19.0410 H             1 RES     \\n     357 C           10.0000    26.5000    20.0340 C             1 RES     \\n     358 H            8.9300    26.5000    20.0340 H             1 RES     \\n     359 H           10.3570    25.7310    20.6870 H             1 RES     \\n     360 H           10.3570    26.3190    19.0410 H             1 RES     \\n     361 C           20.0000     2.1000     0.0340 C             1 RES     \\n     362 H           18.9000     2.1000     0.0340 H             1 RES     \\n     363 H           21.1000     2.1000     0.0340 H             1 RES     \\n     364 C           20.0000     0.7000     0.0340 C             1 RES     \\n     365 H           18.9000     0.7000     0.0340 H             1 RES     \\n     366 H           21.1000     0.7000     0.0340 H             1 RES     \\n     367 C           20.0000    -0.7000     0.0340 C             1 RES     \\n     368 H           18.9000    -0.7000     0.0340 H             1 RES     \\n     369 H           21.1000    -0.7000     0.0340 H             1 RES     \\n     370 C           20.0000    -2.1000     0.0340 C             1 RES     \\n     371 H           18.9000    -2.1000     0.0340 H             1 RES     \\n     372 H           21.1000    -2.1000     0.0340 H             1 RES     \\n     373 C           20.0000     3.5000     0.0340 C             1 RES     \\n     374 H           21.0700     3.5000     0.0340 H             1 RES     \\n     375 H           19.6430     4.2690     0.6870 H             1 RES     \\n     376 H           19.6430     3.6810    -0.9590 H             1 RES     \\n     377 C           20.0000    -3.5000     0.0340 C             1 RES     \\n     378 H           18.9300    -3.5000     0.0340 H             1 RES     \\n     379 H           20.3570    -4.2690     0.6870 H             1 RES     \\n     380 H           20.3570    -3.6810    -0.9590 H             1 RES     \\n     381 C           20.0000     2.1000    10.0340 C             1 RES     \\n     382 H           18.9000     2.1000    10.0340 H             1 RES     \\n     383 H           21.1000     2.1000    10.0340 H             1 RES     \\n     384 C           20.0000     0.7000    10.0340 C             1 RES     \\n     385 H           18.9000     0.7000    10.0340 H             1 RES     \\n     386 H           21.1000     0.7000    10.0340 H             1 RES     \\n     387 C           20.0000    -0.7000    10.0340 C             1 RES     \\n     388 H           18.9000    -0.7000    10.0340 H             1 RES     \\n     389 H           21.1000    -0.7000    10.0340 H             1 RES     \\n     390 C           20.0000    -2.1000    10.0340 C             1 RES     \\n     391 H           18.9000    -2.1000    10.0340 H             1 RES     \\n     392 H           21.1000    -2.1000    10.0340 H             1 RES     \\n     393 C           20.0000     3.5000    10.0340 C             1 RES     \\n     394 H           21.0700     3.5000    10.0340 H             1 RES     \\n     395 H           19.6430     4.2690    10.6870 H             1 RES     \\n     396 H           19.6430     3.6810     9.0410 H             1 RES     \\n     397 C           20.0000    -3.5000    10.0340 C             1 RES     \\n     398 H           18.9300    -3.5000    10.0340 H             1 RES     \\n     399 H           20.3570    -4.2690    10.6870 H             1 RES     \\n     400 H           20.3570    -3.6810     9.0410 H             1 RES     \\n     401 C           20.0000     2.1000    20.0340 C             1 RES     \\n     402 H           18.9000     2.1000    20.0340 H             1 RES     \\n     403 H           21.1000     2.1000    20.0340 H             1 RES     \\n     404 C           20.0000     0.7000    20.0340 C             1 RES     \\n     405 H           18.9000     0.7000    20.0340 H             1 RES     \\n     406 H           21.1000     0.7000    20.0340 H             1 RES     \\n     407 C           20.0000    -0.7000    20.0340 C             1 RES     \\n     408 H           18.9000    -0.7000    20.0340 H             1 RES     \\n     409 H           21.1000    -0.7000    20.0340 H             1 RES     \\n     410 C           20.0000    -2.1000    20.0340 C             1 RES     \\n     411 H           18.9000    -2.1000    20.0340 H             1 RES     \\n     412 H           21.1000    -2.1000    20.0340 H             1 RES     \\n     413 C           20.0000     3.5000    20.0340 C             1 RES     \\n     414 H           21.0700     3.5000    20.0340 H             1 RES     \\n     415 H           19.6430     4.2690    20.6870 H             1 RES     \\n     416 H           19.6430     3.6810    19.0410 H             1 RES     \\n     417 C           20.0000    -3.5000    20.0340 C             1 RES     \\n     418 H           18.9300    -3.5000    20.0340 H             1 RES     \\n     419 H           20.3570    -4.2690    20.6870 H             1 RES     \\n     420 H           20.3570    -3.6810    19.0410 H             1 RES     \\n     421 C           20.0000    17.1000     0.0340 C             1 RES     \\n     422 H           18.9000    17.1000     0.0340 H             1 RES     \\n     423 H           21.1000    17.1000     0.0340 H             1 RES     \\n     424 C           20.0000    15.7000     0.0340 C             1 RES     \\n     425 H           18.9000    15.7000     0.0340 H             1 RES     \\n     426 H           21.1000    15.7000     0.0340 H             1 RES     \\n     427 C           20.0000    14.3000     0.0340 C             1 RES     \\n     428 H           18.9000    14.3000     0.0340 H             1 RES     \\n     429 H           21.1000    14.3000     0.0340 H             1 RES     \\n     430 C           20.0000    12.9000     0.0340 C             1 RES     \\n     431 H           18.9000    12.9000     0.0340 H             1 RES     \\n     432 H           21.1000    12.9000     0.0340 H             1 RES     \\n     433 C           20.0000    18.5000     0.0340 C             1 RES     \\n     434 H           21.0700    18.5000     0.0340 H             1 RES     \\n     435 H           19.6430    19.2690     0.6870 H             1 RES     \\n     436 H           19.6430    18.6810    -0.9590 H             1 RES     \\n     437 C           20.0000    11.5000     0.0340 C             1 RES     \\n     438 H           18.9300    11.5000     0.0340 H             1 RES     \\n     439 H           20.3570    10.7310     0.6870 H             1 RES     \\n     440 H           20.3570    11.3190    -0.9590 H             1 RES     \\n     441 C           20.0000    17.1000    10.0340 C             1 RES     \\n     442 H           18.9000    17.1000    10.0340 H             1 RES     \\n     443 H           21.1000    17.1000    10.0340 H             1 RES     \\n     444 C           20.0000    15.7000    10.0340 C             1 RES     \\n     445 H           18.9000    15.7000    10.0340 H             1 RES     \\n     446 H           21.1000    15.7000    10.0340 H             1 RES     \\n     447 C           20.0000    14.3000    10.0340 C             1 RES     \\n     448 H           18.9000    14.3000    10.0340 H             1 RES     \\n     449 H           21.1000    14.3000    10.0340 H             1 RES     \\n     450 C           20.0000    12.9000    10.0340 C             1 RES     \\n     451 H           18.9000    12.9000    10.0340 H             1 RES     \\n     452 H           21.1000    12.9000    10.0340 H             1 RES     \\n     453 C           20.0000    18.5000    10.0340 C             1 RES     \\n     454 H           21.0700    18.5000    10.0340 H             1 RES     \\n     455 H           19.6430    19.2690    10.6870 H             1 RES     \\n     456 H           19.6430    18.6810     9.0410 H             1 RES     \\n     457 C           20.0000    11.5000    10.0340 C             1 RES     \\n     458 H           18.9300    11.5000    10.0340 H             1 RES     \\n     459 H           20.3570    10.7310    10.6870 H             1 RES     \\n     460 H           20.3570    11.3190     9.0410 H             1 RES     \\n     461 C           20.0000    17.1000    20.0340 C             1 RES     \\n     462 H           18.9000    17.1000    20.0340 H             1 RES     \\n     463 H           21.1000    17.1000    20.0340 H             1 RES     \\n     464 C           20.0000    15.7000    20.0340 C             1 RES     \\n     465 H           18.9000    15.7000    20.0340 H             1 RES     \\n     466 H           21.1000    15.7000    20.0340 H             1 RES     \\n     467 C           20.0000    14.3000    20.0340 C             1 RES     \\n     468 H           18.9000    14.3000    20.0340 H             1 RES     \\n     469 H           21.1000    14.3000    20.0340 H             1 RES     \\n     470 C           20.0000    12.9000    20.0340 C             1 RES     \\n     471 H           18.9000    12.9000    20.0340 H             1 RES     \\n     472 H           21.1000    12.9000    20.0340 H             1 RES     \\n     473 C           20.0000    18.5000    20.0340 C             1 RES     \\n     474 H           21.0700    18.5000    20.0340 H             1 RES     \\n     475 H           19.6430    19.2690    20.6870 H             1 RES     \\n     476 H           19.6430    18.6810    19.0410 H             1 RES     \\n     477 C           20.0000    11.5000    20.0340 C             1 RES     \\n     478 H           18.9300    11.5000    20.0340 H             1 RES     \\n     479 H           20.3570    10.7310    20.6870 H             1 RES     \\n     480 H           20.3570    11.3190    19.0410 H             1 RES     \\n     481 C           20.0000    32.1000     0.0340 C             1 RES     \\n     482 H           18.9000    32.1000     0.0340 H             1 RES     \\n     483 H           21.1000    32.1000     0.0340 H             1 RES     \\n     484 C           20.0000    30.7000     0.0340 C             1 RES     \\n     485 H           18.9000    30.7000     0.0340 H             1 RES     \\n     486 H           21.1000    30.7000     0.0340 H             1 RES     \\n     487 C           20.0000    29.3000     0.0340 C             1 RES     \\n     488 H           18.9000    29.3000     0.0340 H             1 RES     \\n     489 H           21.1000    29.3000     0.0340 H             1 RES     \\n     490 C           20.0000    27.9000     0.0340 C             1 RES     \\n     491 H           18.9000    27.9000     0.0340 H             1 RES     \\n     492 H           21.1000    27.9000     0.0340 H             1 RES     \\n     493 C           20.0000    33.5000     0.0340 C             1 RES     \\n     494 H           21.0700    33.5000     0.0340 H             1 RES     \\n     495 H           19.6430    34.2690     0.6870 H             1 RES     \\n     496 H           19.6430    33.6810    -0.9590 H             1 RES     \\n     497 C           20.0000    26.5000     0.0340 C             1 RES     \\n     498 H           18.9300    26.5000     0.0340 H             1 RES     \\n     499 H           20.3570    25.7310     0.6870 H             1 RES     \\n     500 H           20.3570    26.3190    -0.9590 H             1 RES     \\n     501 C           20.0000    32.1000    10.0340 C             1 RES     \\n     502 H           18.9000    32.1000    10.0340 H             1 RES     \\n     503 H           21.1000    32.1000    10.0340 H             1 RES     \\n     504 C           20.0000    30.7000    10.0340 C             1 RES     \\n     505 H           18.9000    30.7000    10.0340 H             1 RES     \\n     506 H           21.1000    30.7000    10.0340 H             1 RES     \\n     507 C           20.0000    29.3000    10.0340 C             1 RES     \\n     508 H           18.9000    29.3000    10.0340 H             1 RES     \\n     509 H           21.1000    29.3000    10.0340 H             1 RES     \\n     510 C           20.0000    27.9000    10.0340 C             1 RES     \\n     511 H           18.9000    27.9000    10.0340 H             1 RES     \\n     512 H           21.1000    27.9000    10.0340 H             1 RES     \\n     513 C           20.0000    33.5000    10.0340 C             1 RES     \\n     514 H           21.0700    33.5000    10.0340 H             1 RES     \\n     515 H           19.6430    34.2690    10.6870 H             1 RES     \\n     516 H           19.6430    33.6810     9.0410 H             1 RES     \\n     517 C           20.0000    26.5000    10.0340 C             1 RES     \\n     518 H           18.9300    26.5000    10.0340 H             1 RES     \\n     519 H           20.3570    25.7310    10.6870 H             1 RES     \\n     520 H           20.3570    26.3190     9.0410 H             1 RES     \\n     521 C           20.0000    32.1000    20.0340 C             1 RES     \\n     522 H           18.9000    32.1000    20.0340 H             1 RES     \\n     523 H           21.1000    32.1000    20.0340 H             1 RES     \\n     524 C           20.0000    30.7000    20.0340 C             1 RES     \\n     525 H           18.9000    30.7000    20.0340 H             1 RES     \\n     526 H           21.1000    30.7000    20.0340 H             1 RES     \\n     527 C           20.0000    29.3000    20.0340 C             1 RES     \\n     528 H           18.9000    29.3000    20.0340 H             1 RES     \\n     529 H           21.1000    29.3000    20.0340 H             1 RES     \\n     530 C           20.0000    27.9000    20.0340 C             1 RES     \\n     531 H           18.9000    27.9000    20.0340 H             1 RES     \\n     532 H           21.1000    27.9000    20.0340 H             1 RES     \\n     533 C           20.0000    33.5000    20.0340 C             1 RES     \\n     534 H           21.0700    33.5000    20.0340 H             1 RES     \\n     535 H           19.6430    34.2690    20.6870 H             1 RES     \\n     536 H           19.6430    33.6810    19.0410 H             1 RES     \\n     537 C           20.0000    26.5000    20.0340 C             1 RES     \\n     538 H           18.9300    26.5000    20.0340 H             1 RES     \\n     539 H           20.3570    25.7310    20.6870 H             1 RES     \\n     540 H           20.3570    26.3190    19.0410 H             1 RES     \\n@<TRIPOS>BOND\\n       1        1        2 1\\n       2        3        1 1\\n       3        4        1 1\\n       4       13        1 1\\n       5        5        4 1\\n       6        6        4 1\\n       7        7        4 1\\n       8       14       13 1\\n       9       15       13 1\\n      10       16       13 1\\n      11        8        7 1\\n      12        9        7 1\\n      13       10        7 1\\n      14       11       10 1\\n      15       12       10 1\\n      16       17       10 1\\n      17       18       17 1\\n      18       19       17 1\\n      19       20       17 1\\n      20       21       22 1\\n      21       23       21 1\\n      22       24       21 1\\n      23       33       21 1\\n      24       25       24 1\\n      25       26       24 1\\n      26       27       24 1\\n      27       34       33 1\\n      28       35       33 1\\n      29       36       33 1\\n      30       28       27 1\\n      31       29       27 1\\n      32       30       27 1\\n      33       31       30 1\\n      34       32       30 1\\n      35       37       30 1\\n      36       38       37 1\\n      37       39       37 1\\n      38       40       37 1\\n      39       41       42 1\\n      40       43       41 1\\n      41       44       41 1\\n      42       53       41 1\\n      43       45       44 1\\n      44       46       44 1\\n      45       47       44 1\\n      46       54       53 1\\n      47       55       53 1\\n      48       56       53 1\\n      49       48       47 1\\n      50       49       47 1\\n      51       50       47 1\\n      52       51       50 1\\n      53       52       50 1\\n      54       57       50 1\\n      55       58       57 1\\n      56       59       57 1\\n      57       60       57 1\\n      58       61       62 1\\n      59       63       61 1\\n      60       64       61 1\\n      61       73       61 1\\n      62       65       64 1\\n      63       66       64 1\\n      64       67       64 1\\n      65       74       73 1\\n      66       75       73 1\\n      67       76       73 1\\n      68       68       67 1\\n      69       69       67 1\\n      70       70       67 1\\n      71       71       70 1\\n      72       72       70 1\\n      73       77       70 1\\n      74       78       77 1\\n      75       79       77 1\\n      76       80       77 1\\n      77       81       82 1\\n      78       83       81 1\\n      79       84       81 1\\n      80       93       81 1\\n      81       85       84 1\\n      82       86       84 1\\n      83       87       84 1\\n      84       94       93 1\\n      85       95       93 1\\n      86       96       93 1\\n      87       88       87 1\\n      88       89       87 1\\n      89       90       87 1\\n      90       91       90 1\\n      91       92       90 1\\n      92       97       90 1\\n      93       98       97 1\\n      94       99       97 1\\n      95      100       97 1\\n      96      101      102 1\\n      97      103      101 1\\n      98      104      101 1\\n      99      113      101 1\\n     100      105      104 1\\n     101      106      104 1\\n     102      107      104 1\\n     103      114      113 1\\n     104      115      113 1\\n     105      116      113 1\\n     106      108      107 1\\n     107      109      107 1\\n     108      110      107 1\\n     109      111      110 1\\n     110      112      110 1\\n     111      117      110 1\\n     112      118      117 1\\n     113      119      117 1\\n     114      120      117 1\\n     115      121      122 1\\n     116      123      121 1\\n     117      124      121 1\\n     118      133      121 1\\n     119      125      124 1\\n     120      126      124 1\\n     121      127      124 1\\n     122      134      133 1\\n     123      135      133 1\\n     124      136      133 1\\n     125      128      127 1\\n     126      129      127 1\\n     127      130      127 1\\n     128      131      130 1\\n     129      132      130 1\\n     130      137      130 1\\n     131      138      137 1\\n     132      139      137 1\\n     133      140      137 1\\n     134      141      142 1\\n     135      143      141 1\\n     136      144      141 1\\n     137      153      141 1\\n     138      145      144 1\\n     139      146      144 1\\n     140      147      144 1\\n     141      154      153 1\\n     142      155      153 1\\n     143      156      153 1\\n     144      148      147 1\\n     145      149      147 1\\n     146      150      147 1\\n     147      151      150 1\\n     148      152      150 1\\n     149      157      150 1\\n     150      158      157 1\\n     151      159      157 1\\n     152      160      157 1\\n     153      161      162 1\\n     154      163      161 1\\n     155      164      161 1\\n     156      173      161 1\\n     157      165      164 1\\n     158      166      164 1\\n     159      167      164 1\\n     160      174      173 1\\n     161      175      173 1\\n     162      176      173 1\\n     163      168      167 1\\n     164      169      167 1\\n     165      170      167 1\\n     166      171      170 1\\n     167      172      170 1\\n     168      177      170 1\\n     169      178      177 1\\n     170      179      177 1\\n     171      180      177 1\\n     172      181      182 1\\n     173      183      181 1\\n     174      184      181 1\\n     175      193      181 1\\n     176      185      184 1\\n     177      186      184 1\\n     178      187      184 1\\n     179      194      193 1\\n     180      195      193 1\\n     181      196      193 1\\n     182      188      187 1\\n     183      189      187 1\\n     184      190      187 1\\n     185      191      190 1\\n     186      192      190 1\\n     187      197      190 1\\n     188      198      197 1\\n     189      199      197 1\\n     190      200      197 1\\n     191      201      202 1\\n     192      203      201 1\\n     193      204      201 1\\n     194      213      201 1\\n     195      205      204 1\\n     196      206      204 1\\n     197      207      204 1\\n     198      214      213 1\\n     199      215      213 1\\n     200      216      213 1\\n     201      208      207 1\\n     202      209      207 1\\n     203      210      207 1\\n     204      211      210 1\\n     205      212      210 1\\n     206      217      210 1\\n     207      218      217 1\\n     208      219      217 1\\n     209      220      217 1\\n     210      221      222 1\\n     211      223      221 1\\n     212      224      221 1\\n     213      233      221 1\\n     214      225      224 1\\n     215      226      224 1\\n     216      227      224 1\\n     217      234      233 1\\n     218      235      233 1\\n     219      236      233 1\\n     220      228      227 1\\n     221      229      227 1\\n     222      230      227 1\\n     223      231      230 1\\n     224      232      230 1\\n     225      237      230 1\\n     226      238      237 1\\n     227      239      237 1\\n     228      240      237 1\\n     229      241      242 1\\n     230      243      241 1\\n     231      244      241 1\\n     232      253      241 1\\n     233      245      244 1\\n     234      246      244 1\\n     235      247      244 1\\n     236      254      253 1\\n     237      255      253 1\\n     238      256      253 1\\n     239      248      247 1\\n     240      249      247 1\\n     241      250      247 1\\n     242      251      250 1\\n     243      252      250 1\\n     244      257      250 1\\n     245      258      257 1\\n     246      259      257 1\\n     247      260      257 1\\n     248      261      262 1\\n     249      263      261 1\\n     250      264      261 1\\n     251      273      261 1\\n     252      265      264 1\\n     253      266      264 1\\n     254      267      264 1\\n     255      274      273 1\\n     256      275      273 1\\n     257      276      273 1\\n     258      268      267 1\\n     259      269      267 1\\n     260      270      267 1\\n     261      271      270 1\\n     262      272      270 1\\n     263      277      270 1\\n     264      278      277 1\\n     265      279      277 1\\n     266      280      277 1\\n     267      281      282 1\\n     268      283      281 1\\n     269      284      281 1\\n     270      293      281 1\\n     271      285      284 1\\n     272      286      284 1\\n     273      287      284 1\\n     274      294      293 1\\n     275      295      293 1\\n     276      296      293 1\\n     277      288      287 1\\n     278      289      287 1\\n     279      290      287 1\\n     280      291      290 1\\n     281      292      290 1\\n     282      297      290 1\\n     283      298      297 1\\n     284      299      297 1\\n     285      300      297 1\\n     286      301      302 1\\n     287      303      301 1\\n     288      304      301 1\\n     289      313      301 1\\n     290      305      304 1\\n     291      306      304 1\\n     292      307      304 1\\n     293      314      313 1\\n     294      315      313 1\\n     295      316      313 1\\n     296      308      307 1\\n     297      309      307 1\\n     298      310      307 1\\n     299      311      310 1\\n     300      312      310 1\\n     301      317      310 1\\n     302      318      317 1\\n     303      319      317 1\\n     304      320      317 1\\n     305      321      322 1\\n     306      323      321 1\\n     307      324      321 1\\n     308      333      321 1\\n     309      325      324 1\\n     310      326      324 1\\n     311      327      324 1\\n     312      334      333 1\\n     313      335      333 1\\n     314      336      333 1\\n     315      328      327 1\\n     316      329      327 1\\n     317      330      327 1\\n     318      331      330 1\\n     319      332      330 1\\n     320      337      330 1\\n     321      338      337 1\\n     322      339      337 1\\n     323      340      337 1\\n     324      341      342 1\\n     325      343      341 1\\n     326      344      341 1\\n     327      353      341 1\\n     328      345      344 1\\n     329      346      344 1\\n     330      347      344 1\\n     331      354      353 1\\n     332      355      353 1\\n     333      356      353 1\\n     334      348      347 1\\n     335      349      347 1\\n     336      350      347 1\\n     337      351      350 1\\n     338      352      350 1\\n     339      357      350 1\\n     340      358      357 1\\n     341      359      357 1\\n     342      360      357 1\\n     343      361      362 1\\n     344      363      361 1\\n     345      364      361 1\\n     346      373      361 1\\n     347      365      364 1\\n     348      366      364 1\\n     349      367      364 1\\n     350      374      373 1\\n     351      375      373 1\\n     352      376      373 1\\n     353      368      367 1\\n     354      369      367 1\\n     355      370      367 1\\n     356      371      370 1\\n     357      372      370 1\\n     358      377      370 1\\n     359      378      377 1\\n     360      379      377 1\\n     361      380      377 1\\n     362      381      382 1\\n     363      383      381 1\\n     364      384      381 1\\n     365      393      381 1\\n     366      385      384 1\\n     367      386      384 1\\n     368      387      384 1\\n     369      394      393 1\\n     370      395      393 1\\n     371      396      393 1\\n     372      388      387 1\\n     373      389      387 1\\n     374      390      387 1\\n     375      391      390 1\\n     376      392      390 1\\n     377      397      390 1\\n     378      398      397 1\\n     379      399      397 1\\n     380      400      397 1\\n     381      401      402 1\\n     382      403      401 1\\n     383      404      401 1\\n     384      413      401 1\\n     385      405      404 1\\n     386      406      404 1\\n     387      407      404 1\\n     388      414      413 1\\n     389      415      413 1\\n     390      416      413 1\\n     391      408      407 1\\n     392      409      407 1\\n     393      410      407 1\\n     394      411      410 1\\n     395      412      410 1\\n     396      417      410 1\\n     397      418      417 1\\n     398      419      417 1\\n     399      420      417 1\\n     400      421      422 1\\n     401      423      421 1\\n     402      424      421 1\\n     403      433      421 1\\n     404      425      424 1\\n     405      426      424 1\\n     406      427      424 1\\n     407      434      433 1\\n     408      435      433 1\\n     409      436      433 1\\n     410      428      427 1\\n     411      429      427 1\\n     412      430      427 1\\n     413      431      430 1\\n     414      432      430 1\\n     415      437      430 1\\n     416      438      437 1\\n     417      439      437 1\\n     418      440      437 1\\n     419      441      442 1\\n     420      443      441 1\\n     421      444      441 1\\n     422      453      441 1\\n     423      445      444 1\\n     424      446      444 1\\n     425      447      444 1\\n     426      454      453 1\\n     427      455      453 1\\n     428      456      453 1\\n     429      448      447 1\\n     430      449      447 1\\n     431      450      447 1\\n     432      451      450 1\\n     433      452      450 1\\n     434      457      450 1\\n     435      458      457 1\\n     436      459      457 1\\n     437      460      457 1\\n     438      461      462 1\\n     439      463      461 1\\n     440      464      461 1\\n     441      473      461 1\\n     442      465      464 1\\n     443      466      464 1\\n     444      467      464 1\\n     445      474      473 1\\n     446      475      473 1\\n     447      476      473 1\\n     448      468      467 1\\n     449      469      467 1\\n     450      470      467 1\\n     451      471      470 1\\n     452      472      470 1\\n     453      477      470 1\\n     454      478      477 1\\n     455      479      477 1\\n     456      480      477 1\\n     457      481      482 1\\n     458      483      481 1\\n     459      484      481 1\\n     460      493      481 1\\n     461      485      484 1\\n     462      486      484 1\\n     463      487      484 1\\n     464      494      493 1\\n     465      495      493 1\\n     466      496      493 1\\n     467      488      487 1\\n     468      489      487 1\\n     469      490      487 1\\n     470      491      490 1\\n     471      492      490 1\\n     472      497      490 1\\n     473      498      497 1\\n     474      499      497 1\\n     475      500      497 1\\n     476      501      502 1\\n     477      503      501 1\\n     478      504      501 1\\n     479      513      501 1\\n     480      505      504 1\\n     481      506      504 1\\n     482      507      504 1\\n     483      514      513 1\\n     484      515      513 1\\n     485      516      513 1\\n     486      508      507 1\\n     487      509      507 1\\n     488      510      507 1\\n     489      511      510 1\\n     490      512      510 1\\n     491      517      510 1\\n     492      518      517 1\\n     493      519      517 1\\n     494      520      517 1\\n     495      521      522 1\\n     496      523      521 1\\n     497      524      521 1\\n     498      533      521 1\\n     499      525      524 1\\n     500      526      524 1\\n     501      527      524 1\\n     502      534      533 1\\n     503      535      533 1\\n     504      536      533 1\\n     505      528      527 1\\n     506      529      527 1\\n     507      530      527 1\\n     508      531      530 1\\n     509      532      530 1\\n     510      537      530 1\\n     511      538      537 1\\n     512      539      537 1\\n     513      540      537 1\\n@<TRIPOS>SUBSTRUCTURE\\n       1 RES             1 RESIDUE    0 **** ROOT      0\\n\",\"mol2\");\n",
       "\tviewer_1623442346177273.setStyle({\"stick\": {\"radius\": 0.2, \"color\": \"grey\"}, \"sphere\": {\"scale\": 0.3, \"colorscheme\": {}}});\n",
       "\tviewer_1623442346177273.zoomTo();\n",
       "viewer_1623442346177273.render();\n",
       "});\n",
       "</script>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "text/plain": [
       "<py3Dmol.view at 0x7feda72db880>"
      ]
     },
     "execution_count": 3,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "#first shift the hexane such that its center of mass is at the origin\n",
    "hexane.translate(-(hexane.center))\n",
    "\n",
    "box_of_hexanes = mb.Compound()\n",
    "\n",
    "#place items on a grid via a simple loop\n",
    "for i in range(0,3):\n",
    "    for j in range(0,3):\n",
    "        for k in range(0,3):\n",
    "            temp_hexane = mb.clone(hexane)\n",
    "            pos = [i, j*1.5, k]\n",
    "            temp_hexane.translate_to(pos)\n",
    "            box_of_hexanes.add(temp_hexane)\n",
    "\n",
    "box_of_hexanes.visualize()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Alternatively, one can use a one of the mBuild pattern functions to define a grid of points.  "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "application/3dmoljs_load.v0": "<div id=\"3dmolviewer_1623442346923315\"  style=\"position: relative; width: 640px; height: 480px\">\n        <p id=\"3dmolwarning_1623442346923315\" 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    var tag = document.createElement('script');\n    tag.src = uri;\n    tag.async = true;\n    tag.onload = () => {\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://3dmol.org/build/3Dmol.js');\n}\n\nvar viewer_1623442346923315 = null;\nvar warn = document.getElementById(\"3dmolwarning_1623442346923315\");\nif(warn) {\n    warn.parentNode.removeChild(warn);\n}\n$3Dmolpromise.then(function() {\nviewer_1623442346923315 = $3Dmol.createViewer($(\"#3dmolviewer_1623442346923315\"),{backgroundColor:\"white\"});\nviewer_1623442346923315.zoomTo();\n\tviewer_1623442346923315.addModel(\"@<TRIPOS>MOLECULE\\nRES\\n540 513 1 0 1\\nSMALL\\nNO_CHARGES\\n@<TRIPOS>CRYSIN\\n   27.2000    43.5380    26.6460    90.0000    90.0000    90.0000  1  1\\n@<TRIPOS>ATOM\\n       1 C            0.0000     2.1000     0.0340 C             1 RES     \\n       2 H           -1.1000     2.1000     0.0340 H             1 RES     \\n       3 H            1.1000     2.1000     0.0340 H             1 RES     \\n       4 C            0.0000     0.7000     0.0340 C             1 RES     \\n       5 H           -1.1000     0.7000     0.0340 H             1 RES     \\n       6 H            1.1000     0.7000     0.0340 H             1 RES     \\n       7 C            0.0000    -0.7000     0.0340 C             1 RES     \\n       8 H           -1.1000    -0.7000     0.0340 H             1 RES     \\n       9 H            1.1000    -0.7000     0.0340 H             1 RES     \\n      10 C            0.0000    -2.1000     0.0340 C             1 RES     \\n      11 H           -1.1000    -2.1000     0.0340 H             1 RES     \\n      12 H            1.1000    -2.1000     0.0340 H             1 RES     \\n      13 C            0.0000     3.5000     0.0340 C             1 RES     \\n      14 H            1.0700     3.5000     0.0340 H             1 RES     \\n      15 H           -0.3570     4.2690     0.6870 H             1 RES     \\n      16 H           -0.3570     3.6810    -0.9590 H             1 RES     \\n      17 C           -0.0000    -3.5000     0.0340 C             1 RES     \\n      18 H           -1.0700    -3.5000     0.0340 H             1 RES     \\n      19 H            0.3570    -4.2690     0.6870 H             1 RES     \\n      20 H            0.3570    -3.6810    -0.9590 H             1 RES     \\n      21 C            0.0000     2.1000    10.0340 C             1 RES     \\n      22 H           -1.1000     2.1000    10.0340 H             1 RES     \\n      23 H            1.1000     2.1000    10.0340 H             1 RES     \\n      24 C            0.0000     0.7000    10.0340 C             1 RES     \\n      25 H           -1.1000     0.7000    10.0340 H             1 RES     \\n      26 H            1.1000     0.7000    10.0340 H             1 RES     \\n      27 C            0.0000    -0.7000    10.0340 C             1 RES     \\n      28 H           -1.1000    -0.7000    10.0340 H             1 RES     \\n      29 H            1.1000    -0.7000    10.0340 H             1 RES     \\n      30 C            0.0000    -2.1000    10.0340 C             1 RES     \\n      31 H           -1.1000    -2.1000    10.0340 H             1 RES     \\n      32 H            1.1000    -2.1000    10.0340 H             1 RES     \\n      33 C            0.0000     3.5000    10.0340 C             1 RES     \\n      34 H            1.0700     3.5000    10.0340 H             1 RES     \\n      35 H           -0.3570     4.2690    10.6870 H             1 RES     \\n      36 H           -0.3570     3.6810     9.0410 H             1 RES     \\n      37 C           -0.0000    -3.5000    10.0340 C             1 RES     \\n      38 H           -1.0700    -3.5000    10.0340 H             1 RES     \\n      39 H            0.3570    -4.2690    10.6870 H             1 RES     \\n      40 H            0.3570    -3.6810     9.0410 H             1 RES     \\n      41 C            0.0000     2.1000    20.0340 C             1 RES     \\n      42 H           -1.1000     2.1000    20.0340 H             1 RES     \\n      43 H            1.1000     2.1000    20.0340 H             1 RES     \\n      44 C            0.0000     0.7000    20.0340 C             1 RES     \\n      45 H           -1.1000     0.7000    20.0340 H             1 RES     \\n      46 H            1.1000     0.7000    20.0340 H             1 RES     \\n      47 C            0.0000    -0.7000    20.0340 C             1 RES     \\n      48 H           -1.1000    -0.7000    20.0340 H             1 RES     \\n      49 H            1.1000    -0.7000    20.0340 H             1 RES     \\n      50 C            0.0000    -2.1000    20.0340 C             1 RES     \\n      51 H           -1.1000    -2.1000    20.0340 H             1 RES     \\n      52 H            1.1000    -2.1000    20.0340 H             1 RES     \\n      53 C            0.0000     3.5000    20.0340 C             1 RES     \\n      54 H            1.0700     3.5000    20.0340 H             1 RES     \\n      55 H           -0.3570     4.2690    20.6870 H             1 RES     \\n      56 H           -0.3570     3.6810    19.0410 H             1 RES     \\n      57 C           -0.0000    -3.5000    20.0340 C             1 RES     \\n      58 H           -1.0700    -3.5000    20.0340 H             1 RES     \\n      59 H            0.3570    -4.2690    20.6870 H             1 RES     \\n      60 H            0.3570    -3.6810    19.0410 H             1 RES     \\n      61 C            0.0000    17.1000     0.0340 C             1 RES     \\n      62 H           -1.1000    17.1000     0.0340 H             1 RES     \\n      63 H            1.1000    17.1000     0.0340 H             1 RES     \\n      64 C            0.0000    15.7000     0.0340 C             1 RES     \\n      65 H           -1.1000    15.7000     0.0340 H             1 RES     \\n      66 H            1.1000    15.7000     0.0340 H             1 RES     \\n      67 C            0.0000    14.3000     0.0340 C             1 RES     \\n      68 H           -1.1000    14.3000     0.0340 H             1 RES     \\n      69 H            1.1000    14.3000     0.0340 H             1 RES     \\n      70 C            0.0000    12.9000     0.0340 C             1 RES     \\n      71 H           -1.1000    12.9000     0.0340 H             1 RES     \\n      72 H            1.1000    12.9000     0.0340 H             1 RES     \\n      73 C            0.0000    18.5000     0.0340 C             1 RES     \\n      74 H            1.0700    18.5000     0.0340 H             1 RES     \\n      75 H           -0.3570    19.2690     0.6870 H             1 RES     \\n      76 H           -0.3570    18.6810    -0.9590 H             1 RES     \\n      77 C           -0.0000    11.5000     0.0340 C             1 RES     \\n      78 H           -1.0700    11.5000     0.0340 H             1 RES     \\n      79 H            0.3570    10.7310     0.6870 H             1 RES     \\n      80 H            0.3570    11.3190    -0.9590 H             1 RES     \\n      81 C            0.0000    17.1000    10.0340 C             1 RES     \\n      82 H           -1.1000    17.1000    10.0340 H             1 RES     \\n      83 H            1.1000    17.1000    10.0340 H             1 RES     \\n      84 C            0.0000    15.7000    10.0340 C             1 RES     \\n      85 H           -1.1000    15.7000    10.0340 H             1 RES     \\n      86 H            1.1000    15.7000    10.0340 H             1 RES     \\n      87 C            0.0000    14.3000    10.0340 C             1 RES     \\n      88 H           -1.1000    14.3000    10.0340 H             1 RES     \\n      89 H            1.1000    14.3000    10.0340 H             1 RES     \\n      90 C            0.0000    12.9000    10.0340 C             1 RES     \\n      91 H           -1.1000    12.9000    10.0340 H             1 RES     \\n      92 H            1.1000    12.9000    10.0340 H             1 RES     \\n      93 C            0.0000    18.5000    10.0340 C             1 RES     \\n      94 H            1.0700    18.5000    10.0340 H             1 RES     \\n      95 H           -0.3570    19.2690    10.6870 H             1 RES     \\n      96 H           -0.3570    18.6810     9.0410 H             1 RES     \\n      97 C           -0.0000    11.5000    10.0340 C             1 RES     \\n      98 H           -1.0700    11.5000    10.0340 H             1 RES     \\n      99 H            0.3570    10.7310    10.6870 H             1 RES     \\n     100 H            0.3570    11.3190     9.0410 H             1 RES     \\n     101 C            0.0000    17.1000    20.0340 C             1 RES     \\n     102 H           -1.1000    17.1000    20.0340 H             1 RES     \\n     103 H            1.1000    17.1000    20.0340 H             1 RES     \\n     104 C            0.0000    15.7000    20.0340 C             1 RES     \\n     105 H           -1.1000    15.7000    20.0340 H             1 RES     \\n     106 H            1.1000    15.7000    20.0340 H             1 RES     \\n     107 C            0.0000    14.3000    20.0340 C             1 RES     \\n     108 H           -1.1000    14.3000    20.0340 H             1 RES     \\n     109 H            1.1000    14.3000    20.0340 H             1 RES     \\n     110 C            0.0000    12.9000    20.0340 C             1 RES     \\n     111 H           -1.1000    12.9000    20.0340 H             1 RES     \\n     112 H            1.1000    12.9000    20.0340 H             1 RES     \\n     113 C            0.0000    18.5000    20.0340 C             1 RES     \\n     114 H            1.0700    18.5000    20.0340 H             1 RES     \\n     115 H           -0.3570    19.2690    20.6870 H             1 RES     \\n     116 H           -0.3570    18.6810    19.0410 H             1 RES     \\n     117 C           -0.0000    11.5000    20.0340 C             1 RES     \\n     118 H           -1.0700    11.5000    20.0340 H             1 RES     \\n     119 H            0.3570    10.7310    20.6870 H             1 RES     \\n     120 H            0.3570    11.3190    19.0410 H             1 RES     \\n     121 C            0.0000    32.1000     0.0340 C             1 RES     \\n     122 H           -1.1000    32.1000     0.0340 H             1 RES     \\n     123 H            1.1000    32.1000     0.0340 H             1 RES     \\n     124 C            0.0000    30.7000     0.0340 C             1 RES     \\n     125 H           -1.1000    30.7000     0.0340 H             1 RES     \\n     126 H            1.1000    30.7000     0.0340 H             1 RES     \\n     127 C            0.0000    29.3000     0.0340 C             1 RES     \\n     128 H           -1.1000    29.3000     0.0340 H             1 RES     \\n     129 H            1.1000    29.3000     0.0340 H             1 RES     \\n     130 C            0.0000    27.9000     0.0340 C             1 RES     \\n     131 H           -1.1000    27.9000     0.0340 H             1 RES     \\n     132 H            1.1000    27.9000     0.0340 H             1 RES     \\n     133 C            0.0000    33.5000     0.0340 C             1 RES     \\n     134 H            1.0700    33.5000     0.0340 H             1 RES     \\n     135 H           -0.3570    34.2690     0.6870 H             1 RES     \\n     136 H           -0.3570    33.6810    -0.9590 H             1 RES     \\n     137 C           -0.0000    26.5000     0.0340 C             1 RES     \\n     138 H           -1.0700    26.5000     0.0340 H             1 RES     \\n     139 H            0.3570    25.7310     0.6870 H             1 RES     \\n     140 H            0.3570    26.3190    -0.9590 H             1 RES     \\n     141 C            0.0000    32.1000    10.0340 C             1 RES     \\n     142 H           -1.1000    32.1000    10.0340 H             1 RES     \\n     143 H            1.1000    32.1000    10.0340 H             1 RES     \\n     144 C            0.0000    30.7000    10.0340 C             1 RES     \\n     145 H           -1.1000    30.7000    10.0340 H             1 RES     \\n     146 H            1.1000    30.7000    10.0340 H             1 RES     \\n     147 C            0.0000    29.3000    10.0340 C             1 RES     \\n     148 H           -1.1000    29.3000    10.0340 H             1 RES     \\n     149 H            1.1000    29.3000    10.0340 H             1 RES     \\n     150 C            0.0000    27.9000    10.0340 C             1 RES     \\n     151 H           -1.1000    27.9000    10.0340 H             1 RES     \\n     152 H            1.1000    27.9000    10.0340 H             1 RES     \\n     153 C            0.0000    33.5000    10.0340 C             1 RES     \\n     154 H            1.0700    33.5000    10.0340 H             1 RES     \\n     155 H           -0.3570    34.2690    10.6870 H             1 RES     \\n     156 H           -0.3570    33.6810     9.0410 H             1 RES     \\n     157 C           -0.0000    26.5000    10.0340 C             1 RES     \\n     158 H           -1.0700    26.5000    10.0340 H             1 RES     \\n     159 H            0.3570    25.7310    10.6870 H             1 RES     \\n     160 H            0.3570    26.3190     9.0410 H             1 RES     \\n     161 C            0.0000    32.1000    20.0340 C             1 RES     \\n     162 H           -1.1000    32.1000    20.0340 H             1 RES     \\n     163 H            1.1000    32.1000    20.0340 H             1 RES     \\n     164 C            0.0000    30.7000    20.0340 C             1 RES     \\n     165 H           -1.1000    30.7000    20.0340 H             1 RES     \\n     166 H            1.1000    30.7000    20.0340 H             1 RES     \\n     167 C            0.0000    29.3000    20.0340 C             1 RES     \\n     168 H           -1.1000    29.3000    20.0340 H             1 RES     \\n     169 H            1.1000    29.3000    20.0340 H             1 RES     \\n     170 C            0.0000    27.9000    20.0340 C             1 RES     \\n     171 H           -1.1000    27.9000    20.0340 H             1 RES     \\n     172 H            1.1000    27.9000    20.0340 H             1 RES     \\n     173 C            0.0000    33.5000    20.0340 C             1 RES     \\n     174 H            1.0700    33.5000    20.0340 H             1 RES     \\n     175 H           -0.3570    34.2690    20.6870 H             1 RES     \\n     176 H           -0.3570    33.6810    19.0410 H             1 RES     \\n     177 C           -0.0000    26.5000    20.0340 C             1 RES     \\n     178 H           -1.0700    26.5000    20.0340 H             1 RES     \\n     179 H            0.3570    25.7310    20.6870 H             1 RES     \\n     180 H            0.3570    26.3190    19.0410 H             1 RES     \\n     181 C           10.0000     2.1000     0.0340 C             1 RES     \\n     182 H            8.9000     2.1000     0.0340 H             1 RES     \\n     183 H           11.1000     2.1000     0.0340 H             1 RES     \\n     184 C           10.0000     0.7000     0.0340 C             1 RES     \\n     185 H            8.9000     0.7000     0.0340 H             1 RES     \\n     186 H           11.1000     0.7000     0.0340 H             1 RES     \\n     187 C           10.0000    -0.7000     0.0340 C             1 RES     \\n     188 H            8.9000    -0.7000     0.0340 H             1 RES     \\n     189 H           11.1000    -0.7000     0.0340 H             1 RES     \\n     190 C           10.0000    -2.1000     0.0340 C             1 RES     \\n     191 H            8.9000    -2.1000     0.0340 H             1 RES     \\n     192 H           11.1000    -2.1000     0.0340 H             1 RES     \\n     193 C           10.0000     3.5000     0.0340 C             1 RES     \\n     194 H           11.0700     3.5000     0.0340 H             1 RES     \\n     195 H            9.6430     4.2690     0.6870 H             1 RES     \\n     196 H            9.6430     3.6810    -0.9590 H             1 RES     \\n     197 C           10.0000    -3.5000     0.0340 C             1 RES     \\n     198 H            8.9300    -3.5000     0.0340 H             1 RES     \\n     199 H           10.3570    -4.2690     0.6870 H             1 RES     \\n     200 H           10.3570    -3.6810    -0.9590 H             1 RES     \\n     201 C           10.0000     2.1000    10.0340 C             1 RES     \\n     202 H            8.9000     2.1000    10.0340 H             1 RES     \\n     203 H           11.1000     2.1000    10.0340 H             1 RES     \\n     204 C           10.0000     0.7000    10.0340 C             1 RES     \\n     205 H            8.9000     0.7000    10.0340 H             1 RES     \\n     206 H           11.1000     0.7000    10.0340 H             1 RES     \\n     207 C           10.0000    -0.7000    10.0340 C             1 RES     \\n     208 H            8.9000    -0.7000    10.0340 H             1 RES     \\n     209 H           11.1000    -0.7000    10.0340 H             1 RES     \\n     210 C           10.0000    -2.1000    10.0340 C             1 RES     \\n     211 H            8.9000    -2.1000    10.0340 H             1 RES     \\n     212 H           11.1000    -2.1000    10.0340 H             1 RES     \\n     213 C           10.0000     3.5000    10.0340 C             1 RES     \\n     214 H           11.0700     3.5000    10.0340 H             1 RES     \\n     215 H            9.6430     4.2690    10.6870 H             1 RES     \\n     216 H            9.6430     3.6810     9.0410 H             1 RES     \\n     217 C           10.0000    -3.5000    10.0340 C             1 RES     \\n     218 H            8.9300    -3.5000    10.0340 H             1 RES     \\n     219 H           10.3570    -4.2690    10.6870 H             1 RES     \\n     220 H           10.3570    -3.6810     9.0410 H             1 RES     \\n     221 C           10.0000     2.1000    20.0340 C             1 RES     \\n     222 H            8.9000     2.1000    20.0340 H             1 RES     \\n     223 H           11.1000     2.1000    20.0340 H             1 RES     \\n     224 C           10.0000     0.7000    20.0340 C             1 RES     \\n     225 H            8.9000     0.7000    20.0340 H             1 RES     \\n     226 H           11.1000     0.7000    20.0340 H             1 RES     \\n     227 C           10.0000    -0.7000    20.0340 C             1 RES     \\n     228 H            8.9000    -0.7000    20.0340 H             1 RES     \\n     229 H           11.1000    -0.7000    20.0340 H             1 RES     \\n     230 C           10.0000    -2.1000    20.0340 C             1 RES     \\n     231 H            8.9000    -2.1000    20.0340 H             1 RES     \\n     232 H           11.1000    -2.1000    20.0340 H             1 RES     \\n     233 C           10.0000     3.5000    20.0340 C             1 RES     \\n     234 H           11.0700     3.5000    20.0340 H             1 RES     \\n     235 H            9.6430     4.2690    20.6870 H             1 RES     \\n     236 H            9.6430     3.6810    19.0410 H             1 RES     \\n     237 C           10.0000    -3.5000    20.0340 C             1 RES     \\n     238 H            8.9300    -3.5000    20.0340 H             1 RES     \\n     239 H           10.3570    -4.2690    20.6870 H             1 RES     \\n     240 H           10.3570    -3.6810    19.0410 H             1 RES     \\n     241 C           10.0000    17.1000     0.0340 C             1 RES     \\n     242 H            8.9000    17.1000     0.0340 H             1 RES     \\n     243 H           11.1000    17.1000     0.0340 H             1 RES     \\n     244 C           10.0000    15.7000     0.0340 C             1 RES     \\n     245 H            8.9000    15.7000     0.0340 H             1 RES     \\n     246 H           11.1000    15.7000     0.0340 H             1 RES     \\n     247 C           10.0000    14.3000     0.0340 C             1 RES     \\n     248 H            8.9000    14.3000     0.0340 H             1 RES     \\n     249 H           11.1000    14.3000     0.0340 H             1 RES     \\n     250 C           10.0000    12.9000     0.0340 C             1 RES     \\n     251 H            8.9000    12.9000     0.0340 H             1 RES     \\n     252 H           11.1000    12.9000     0.0340 H             1 RES     \\n     253 C           10.0000    18.5000     0.0340 C             1 RES     \\n     254 H           11.0700    18.5000     0.0340 H             1 RES     \\n     255 H            9.6430    19.2690     0.6870 H             1 RES     \\n     256 H            9.6430    18.6810    -0.9590 H             1 RES     \\n     257 C           10.0000    11.5000     0.0340 C             1 RES     \\n     258 H            8.9300    11.5000     0.0340 H             1 RES     \\n     259 H           10.3570    10.7310     0.6870 H             1 RES     \\n     260 H           10.3570    11.3190    -0.9590 H             1 RES     \\n     261 C           10.0000    17.1000    10.0340 C             1 RES     \\n     262 H            8.9000    17.1000    10.0340 H             1 RES     \\n     263 H           11.1000    17.1000    10.0340 H             1 RES     \\n     264 C           10.0000    15.7000    10.0340 C             1 RES     \\n     265 H            8.9000    15.7000    10.0340 H             1 RES     \\n     266 H           11.1000    15.7000    10.0340 H             1 RES     \\n     267 C           10.0000    14.3000    10.0340 C             1 RES     \\n     268 H            8.9000    14.3000    10.0340 H             1 RES     \\n     269 H           11.1000    14.3000    10.0340 H             1 RES     \\n     270 C           10.0000    12.9000    10.0340 C             1 RES     \\n     271 H            8.9000    12.9000    10.0340 H             1 RES     \\n     272 H           11.1000    12.9000    10.0340 H             1 RES     \\n     273 C           10.0000    18.5000    10.0340 C             1 RES     \\n     274 H           11.0700    18.5000    10.0340 H             1 RES     \\n     275 H            9.6430    19.2690    10.6870 H             1 RES     \\n     276 H            9.6430    18.6810     9.0410 H             1 RES     \\n     277 C           10.0000    11.5000    10.0340 C             1 RES     \\n     278 H            8.9300    11.5000    10.0340 H             1 RES     \\n     279 H           10.3570    10.7310    10.6870 H             1 RES     \\n     280 H           10.3570    11.3190     9.0410 H             1 RES     \\n     281 C           10.0000    17.1000    20.0340 C             1 RES     \\n     282 H            8.9000    17.1000    20.0340 H             1 RES     \\n     283 H           11.1000    17.1000    20.0340 H             1 RES     \\n     284 C           10.0000    15.7000    20.0340 C             1 RES     \\n     285 H            8.9000    15.7000    20.0340 H             1 RES     \\n     286 H           11.1000    15.7000    20.0340 H             1 RES     \\n     287 C           10.0000    14.3000    20.0340 C             1 RES     \\n     288 H            8.9000    14.3000    20.0340 H             1 RES     \\n     289 H           11.1000    14.3000    20.0340 H             1 RES     \\n     290 C           10.0000    12.9000    20.0340 C             1 RES     \\n     291 H            8.9000    12.9000    20.0340 H             1 RES     \\n     292 H           11.1000    12.9000    20.0340 H             1 RES     \\n     293 C           10.0000    18.5000    20.0340 C             1 RES     \\n     294 H           11.0700    18.5000    20.0340 H             1 RES     \\n     295 H            9.6430    19.2690    20.6870 H             1 RES     \\n     296 H            9.6430    18.6810    19.0410 H             1 RES     \\n     297 C           10.0000    11.5000    20.0340 C             1 RES     \\n     298 H            8.9300    11.5000    20.0340 H             1 RES     \\n     299 H           10.3570    10.7310    20.6870 H             1 RES     \\n     300 H           10.3570    11.3190    19.0410 H             1 RES     \\n     301 C           10.0000    32.1000     0.0340 C             1 RES     \\n     302 H            8.9000    32.1000     0.0340 H             1 RES     \\n     303 H           11.1000    32.1000     0.0340 H             1 RES     \\n     304 C           10.0000    30.7000     0.0340 C             1 RES     \\n     305 H            8.9000    30.7000     0.0340 H             1 RES     \\n     306 H           11.1000    30.7000     0.0340 H             1 RES     \\n     307 C           10.0000    29.3000     0.0340 C             1 RES     \\n     308 H            8.9000    29.3000     0.0340 H             1 RES     \\n     309 H           11.1000    29.3000     0.0340 H             1 RES     \\n     310 C           10.0000    27.9000     0.0340 C             1 RES     \\n     311 H            8.9000    27.9000     0.0340 H             1 RES     \\n     312 H           11.1000    27.9000     0.0340 H             1 RES     \\n     313 C           10.0000    33.5000     0.0340 C             1 RES     \\n     314 H           11.0700    33.5000     0.0340 H             1 RES     \\n     315 H            9.6430    34.2690     0.6870 H             1 RES     \\n     316 H            9.6430    33.6810    -0.9590 H             1 RES     \\n     317 C           10.0000    26.5000     0.0340 C             1 RES     \\n     318 H            8.9300    26.5000     0.0340 H             1 RES     \\n     319 H           10.3570    25.7310     0.6870 H             1 RES     \\n     320 H           10.3570    26.3190    -0.9590 H             1 RES     \\n     321 C           10.0000    32.1000    10.0340 C             1 RES     \\n     322 H            8.9000    32.1000    10.0340 H             1 RES     \\n     323 H           11.1000    32.1000    10.0340 H             1 RES     \\n     324 C           10.0000    30.7000    10.0340 C             1 RES     \\n     325 H            8.9000    30.7000    10.0340 H             1 RES     \\n     326 H           11.1000    30.7000    10.0340 H             1 RES     \\n     327 C           10.0000    29.3000    10.0340 C             1 RES     \\n     328 H            8.9000    29.3000    10.0340 H             1 RES     \\n     329 H           11.1000    29.3000    10.0340 H             1 RES     \\n     330 C           10.0000    27.9000    10.0340 C             1 RES     \\n     331 H            8.9000    27.9000    10.0340 H             1 RES     \\n     332 H           11.1000    27.9000    10.0340 H             1 RES     \\n     333 C           10.0000    33.5000    10.0340 C             1 RES     \\n     334 H           11.0700    33.5000    10.0340 H             1 RES     \\n     335 H            9.6430    34.2690    10.6870 H             1 RES     \\n     336 H            9.6430    33.6810     9.0410 H             1 RES     \\n     337 C           10.0000    26.5000    10.0340 C             1 RES     \\n     338 H            8.9300    26.5000    10.0340 H             1 RES     \\n     339 H           10.3570    25.7310    10.6870 H             1 RES     \\n     340 H           10.3570    26.3190     9.0410 H             1 RES     \\n     341 C           10.0000    32.1000    20.0340 C             1 RES     \\n     342 H            8.9000    32.1000    20.0340 H             1 RES     \\n     343 H           11.1000    32.1000    20.0340 H             1 RES     \\n     344 C           10.0000    30.7000    20.0340 C             1 RES     \\n     345 H            8.9000    30.7000    20.0340 H             1 RES     \\n     346 H           11.1000    30.7000    20.0340 H             1 RES     \\n     347 C           10.0000    29.3000    20.0340 C             1 RES     \\n     348 H            8.9000    29.3000    20.0340 H             1 RES     \\n     349 H           11.1000    29.3000    20.0340 H             1 RES     \\n     350 C           10.0000    27.9000    20.0340 C             1 RES     \\n     351 H            8.9000    27.9000    20.0340 H             1 RES     \\n     352 H           11.1000    27.9000    20.0340 H             1 RES     \\n     353 C           10.0000    33.5000    20.0340 C             1 RES     \\n     354 H           11.0700    33.5000    20.0340 H             1 RES     \\n     355 H            9.6430    34.2690    20.6870 H             1 RES     \\n     356 H            9.6430    33.6810    19.0410 H             1 RES     \\n     357 C           10.0000    26.5000    20.0340 C             1 RES     \\n     358 H            8.9300    26.5000    20.0340 H             1 RES     \\n     359 H           10.3570    25.7310    20.6870 H             1 RES     \\n     360 H           10.3570    26.3190    19.0410 H             1 RES     \\n     361 C           20.0000     2.1000     0.0340 C             1 RES     \\n     362 H           18.9000     2.1000     0.0340 H             1 RES     \\n     363 H           21.1000     2.1000     0.0340 H             1 RES     \\n     364 C           20.0000     0.7000     0.0340 C             1 RES     \\n     365 H           18.9000     0.7000     0.0340 H             1 RES     \\n     366 H           21.1000     0.7000     0.0340 H             1 RES     \\n     367 C           20.0000    -0.7000     0.0340 C             1 RES     \\n     368 H           18.9000    -0.7000     0.0340 H             1 RES     \\n     369 H           21.1000    -0.7000     0.0340 H             1 RES     \\n     370 C           20.0000    -2.1000     0.0340 C             1 RES     \\n     371 H           18.9000    -2.1000     0.0340 H             1 RES     \\n     372 H           21.1000    -2.1000     0.0340 H             1 RES     \\n     373 C           20.0000     3.5000     0.0340 C             1 RES     \\n     374 H           21.0700     3.5000     0.0340 H             1 RES     \\n     375 H           19.6430     4.2690     0.6870 H             1 RES     \\n     376 H           19.6430     3.6810    -0.9590 H             1 RES     \\n     377 C           20.0000    -3.5000     0.0340 C             1 RES     \\n     378 H           18.9300    -3.5000     0.0340 H             1 RES     \\n     379 H           20.3570    -4.2690     0.6870 H             1 RES     \\n     380 H           20.3570    -3.6810    -0.9590 H             1 RES     \\n     381 C           20.0000     2.1000    10.0340 C             1 RES     \\n     382 H           18.9000     2.1000    10.0340 H             1 RES     \\n     383 H           21.1000     2.1000    10.0340 H             1 RES     \\n     384 C           20.0000     0.7000    10.0340 C             1 RES     \\n     385 H           18.9000     0.7000    10.0340 H             1 RES     \\n     386 H           21.1000     0.7000    10.0340 H             1 RES     \\n     387 C           20.0000    -0.7000    10.0340 C             1 RES     \\n     388 H           18.9000    -0.7000    10.0340 H             1 RES     \\n     389 H           21.1000    -0.7000    10.0340 H             1 RES     \\n     390 C           20.0000    -2.1000    10.0340 C             1 RES     \\n     391 H           18.9000    -2.1000    10.0340 H             1 RES     \\n     392 H           21.1000    -2.1000    10.0340 H             1 RES     \\n     393 C           20.0000     3.5000    10.0340 C             1 RES     \\n     394 H           21.0700     3.5000    10.0340 H             1 RES     \\n     395 H           19.6430     4.2690    10.6870 H             1 RES     \\n     396 H           19.6430     3.6810     9.0410 H             1 RES     \\n     397 C           20.0000    -3.5000    10.0340 C             1 RES     \\n     398 H           18.9300    -3.5000    10.0340 H             1 RES     \\n     399 H           20.3570    -4.2690    10.6870 H             1 RES     \\n     400 H           20.3570    -3.6810     9.0410 H             1 RES     \\n     401 C           20.0000     2.1000    20.0340 C             1 RES     \\n     402 H           18.9000     2.1000    20.0340 H             1 RES     \\n     403 H           21.1000     2.1000    20.0340 H             1 RES     \\n     404 C           20.0000     0.7000    20.0340 C             1 RES     \\n     405 H           18.9000     0.7000    20.0340 H             1 RES     \\n     406 H           21.1000     0.7000    20.0340 H             1 RES     \\n     407 C           20.0000    -0.7000    20.0340 C             1 RES     \\n     408 H           18.9000    -0.7000    20.0340 H             1 RES     \\n     409 H           21.1000    -0.7000    20.0340 H             1 RES     \\n     410 C           20.0000    -2.1000    20.0340 C             1 RES     \\n     411 H           18.9000    -2.1000    20.0340 H             1 RES     \\n     412 H           21.1000    -2.1000    20.0340 H             1 RES     \\n     413 C           20.0000     3.5000    20.0340 C             1 RES     \\n     414 H           21.0700     3.5000    20.0340 H             1 RES     \\n     415 H           19.6430     4.2690    20.6870 H             1 RES     \\n     416 H           19.6430     3.6810    19.0410 H             1 RES     \\n     417 C           20.0000    -3.5000    20.0340 C             1 RES     \\n     418 H           18.9300    -3.5000    20.0340 H             1 RES     \\n     419 H           20.3570    -4.2690    20.6870 H             1 RES     \\n     420 H           20.3570    -3.6810    19.0410 H             1 RES     \\n     421 C           20.0000    17.1000     0.0340 C             1 RES     \\n     422 H           18.9000    17.1000     0.0340 H             1 RES     \\n     423 H           21.1000    17.1000     0.0340 H             1 RES     \\n     424 C           20.0000    15.7000     0.0340 C             1 RES     \\n     425 H           18.9000    15.7000     0.0340 H             1 RES     \\n     426 H           21.1000    15.7000     0.0340 H             1 RES     \\n     427 C           20.0000    14.3000     0.0340 C             1 RES     \\n     428 H           18.9000    14.3000     0.0340 H             1 RES     \\n     429 H           21.1000    14.3000     0.0340 H             1 RES     \\n     430 C           20.0000    12.9000     0.0340 C             1 RES     \\n     431 H           18.9000    12.9000     0.0340 H             1 RES     \\n     432 H           21.1000    12.9000     0.0340 H             1 RES     \\n     433 C           20.0000    18.5000     0.0340 C             1 RES     \\n     434 H           21.0700    18.5000     0.0340 H             1 RES     \\n     435 H           19.6430    19.2690     0.6870 H             1 RES     \\n     436 H           19.6430    18.6810    -0.9590 H             1 RES     \\n     437 C           20.0000    11.5000     0.0340 C             1 RES     \\n     438 H           18.9300    11.5000     0.0340 H             1 RES     \\n     439 H           20.3570    10.7310     0.6870 H             1 RES     \\n     440 H           20.3570    11.3190    -0.9590 H             1 RES     \\n     441 C           20.0000    17.1000    10.0340 C             1 RES     \\n     442 H           18.9000    17.1000    10.0340 H             1 RES     \\n     443 H           21.1000    17.1000    10.0340 H             1 RES     \\n     444 C           20.0000    15.7000    10.0340 C             1 RES     \\n     445 H           18.9000    15.7000    10.0340 H             1 RES     \\n     446 H           21.1000    15.7000    10.0340 H             1 RES     \\n     447 C           20.0000    14.3000    10.0340 C             1 RES     \\n     448 H           18.9000    14.3000    10.0340 H             1 RES     \\n     449 H           21.1000    14.3000    10.0340 H             1 RES     \\n     450 C           20.0000    12.9000    10.0340 C             1 RES     \\n     451 H           18.9000    12.9000    10.0340 H             1 RES     \\n     452 H           21.1000    12.9000    10.0340 H             1 RES     \\n     453 C           20.0000    18.5000    10.0340 C             1 RES     \\n     454 H           21.0700    18.5000    10.0340 H             1 RES     \\n     455 H           19.6430    19.2690    10.6870 H             1 RES     \\n     456 H           19.6430    18.6810     9.0410 H             1 RES     \\n     457 C           20.0000    11.5000    10.0340 C             1 RES     \\n     458 H           18.9300    11.5000    10.0340 H             1 RES     \\n     459 H           20.3570    10.7310    10.6870 H             1 RES     \\n     460 H           20.3570    11.3190     9.0410 H             1 RES     \\n     461 C           20.0000    17.1000    20.0340 C             1 RES     \\n     462 H           18.9000    17.1000    20.0340 H             1 RES     \\n     463 H           21.1000    17.1000    20.0340 H             1 RES     \\n     464 C           20.0000    15.7000    20.0340 C             1 RES     \\n     465 H           18.9000    15.7000    20.0340 H             1 RES     \\n     466 H           21.1000    15.7000    20.0340 H             1 RES     \\n     467 C           20.0000    14.3000    20.0340 C             1 RES     \\n     468 H           18.9000    14.3000    20.0340 H             1 RES     \\n     469 H           21.1000    14.3000    20.0340 H             1 RES     \\n     470 C           20.0000    12.9000    20.0340 C             1 RES     \\n     471 H           18.9000    12.9000    20.0340 H             1 RES     \\n     472 H           21.1000    12.9000    20.0340 H             1 RES     \\n     473 C           20.0000    18.5000    20.0340 C             1 RES     \\n     474 H           21.0700    18.5000    20.0340 H             1 RES     \\n     475 H           19.6430    19.2690    20.6870 H             1 RES     \\n     476 H           19.6430    18.6810    19.0410 H             1 RES     \\n     477 C           20.0000    11.5000    20.0340 C             1 RES     \\n     478 H           18.9300    11.5000    20.0340 H             1 RES     \\n     479 H           20.3570    10.7310    20.6870 H             1 RES     \\n     480 H           20.3570    11.3190    19.0410 H             1 RES     \\n     481 C           20.0000    32.1000     0.0340 C             1 RES     \\n     482 H           18.9000    32.1000     0.0340 H             1 RES     \\n     483 H           21.1000    32.1000     0.0340 H             1 RES     \\n     484 C           20.0000    30.7000     0.0340 C             1 RES     \\n     485 H           18.9000    30.7000     0.0340 H             1 RES     \\n     486 H           21.1000    30.7000     0.0340 H             1 RES     \\n     487 C           20.0000    29.3000     0.0340 C             1 RES     \\n     488 H           18.9000    29.3000     0.0340 H             1 RES     \\n     489 H           21.1000    29.3000     0.0340 H             1 RES     \\n     490 C           20.0000    27.9000     0.0340 C             1 RES     \\n     491 H           18.9000    27.9000     0.0340 H             1 RES     \\n     492 H           21.1000    27.9000     0.0340 H             1 RES     \\n     493 C           20.0000    33.5000     0.0340 C             1 RES     \\n     494 H           21.0700    33.5000     0.0340 H             1 RES     \\n     495 H           19.6430    34.2690     0.6870 H             1 RES     \\n     496 H           19.6430    33.6810    -0.9590 H             1 RES     \\n     497 C           20.0000    26.5000     0.0340 C             1 RES     \\n     498 H           18.9300    26.5000     0.0340 H             1 RES     \\n     499 H           20.3570    25.7310     0.6870 H             1 RES     \\n     500 H           20.3570    26.3190    -0.9590 H             1 RES     \\n     501 C           20.0000    32.1000    10.0340 C             1 RES     \\n     502 H           18.9000    32.1000    10.0340 H             1 RES     \\n     503 H           21.1000    32.1000    10.0340 H             1 RES     \\n     504 C           20.0000    30.7000    10.0340 C             1 RES     \\n     505 H           18.9000    30.7000    10.0340 H             1 RES     \\n     506 H           21.1000    30.7000    10.0340 H             1 RES     \\n     507 C           20.0000    29.3000    10.0340 C             1 RES     \\n     508 H           18.9000    29.3000    10.0340 H             1 RES     \\n     509 H           21.1000    29.3000    10.0340 H             1 RES     \\n     510 C           20.0000    27.9000    10.0340 C             1 RES     \\n     511 H           18.9000    27.9000    10.0340 H             1 RES     \\n     512 H           21.1000    27.9000    10.0340 H             1 RES     \\n     513 C           20.0000    33.5000    10.0340 C             1 RES     \\n     514 H           21.0700    33.5000    10.0340 H             1 RES     \\n     515 H           19.6430    34.2690    10.6870 H             1 RES     \\n     516 H           19.6430    33.6810     9.0410 H             1 RES     \\n     517 C           20.0000    26.5000    10.0340 C             1 RES     \\n     518 H           18.9300    26.5000    10.0340 H             1 RES     \\n     519 H           20.3570    25.7310    10.6870 H             1 RES     \\n     520 H           20.3570    26.3190     9.0410 H             1 RES     \\n     521 C           20.0000    32.1000    20.0340 C             1 RES     \\n     522 H           18.9000    32.1000    20.0340 H             1 RES     \\n     523 H           21.1000    32.1000    20.0340 H             1 RES     \\n     524 C           20.0000    30.7000    20.0340 C             1 RES     \\n     525 H           18.9000    30.7000    20.0340 H             1 RES     \\n     526 H           21.1000    30.7000    20.0340 H             1 RES     \\n     527 C           20.0000    29.3000    20.0340 C             1 RES     \\n     528 H           18.9000    29.3000    20.0340 H             1 RES     \\n     529 H           21.1000    29.3000    20.0340 H             1 RES     \\n     530 C           20.0000    27.9000    20.0340 C             1 RES     \\n     531 H           18.9000    27.9000    20.0340 H             1 RES     \\n     532 H           21.1000    27.9000    20.0340 H             1 RES     \\n     533 C           20.0000    33.5000    20.0340 C             1 RES     \\n     534 H           21.0700    33.5000    20.0340 H             1 RES     \\n     535 H           19.6430    34.2690    20.6870 H             1 RES     \\n     536 H           19.6430    33.6810    19.0410 H             1 RES     \\n     537 C           20.0000    26.5000    20.0340 C             1 RES     \\n     538 H           18.9300    26.5000    20.0340 H             1 RES     \\n     539 H           20.3570    25.7310    20.6870 H             1 RES     \\n     540 H           20.3570    26.3190    19.0410 H             1 RES     \\n@<TRIPOS>BOND\\n       1        1        2 1\\n       2        3        1 1\\n       3        4        1 1\\n       4       13        1 1\\n       5        5        4 1\\n       6        6        4 1\\n       7        7        4 1\\n       8       14       13 1\\n       9       15       13 1\\n      10       16       13 1\\n      11        8        7 1\\n      12        9        7 1\\n      13       10        7 1\\n      14       11       10 1\\n      15       12       10 1\\n      16       17       10 1\\n      17       18       17 1\\n      18       19       17 1\\n      19       20       17 1\\n      20       21       22 1\\n      21       23       21 1\\n      22       24       21 1\\n      23       33       21 1\\n      24       25       24 1\\n      25       26       24 1\\n      26       27       24 1\\n      27       34       33 1\\n      28       35       33 1\\n      29       36       33 1\\n      30       28       27 1\\n      31       29       27 1\\n      32       30       27 1\\n      33       31       30 1\\n      34       32       30 1\\n      35       37       30 1\\n      36       38       37 1\\n      37       39       37 1\\n      38       40       37 1\\n      39       41       42 1\\n      40       43       41 1\\n      41       44       41 1\\n      42       53       41 1\\n      43       45       44 1\\n      44       46       44 1\\n      45       47       44 1\\n      46       54       53 1\\n      47       55       53 1\\n      48       56       53 1\\n      49       48       47 1\\n      50       49       47 1\\n      51       50       47 1\\n      52       51       50 1\\n      53       52       50 1\\n      54       57       50 1\\n      55       58       57 1\\n      56       59       57 1\\n      57       60       57 1\\n      58       61       62 1\\n      59       63       61 1\\n      60       64       61 1\\n      61       73       61 1\\n      62       65       64 1\\n      63       66       64 1\\n      64       67       64 1\\n      65       74       73 1\\n      66       75       73 1\\n      67       76       73 1\\n      68       68       67 1\\n      69       69       67 1\\n      70       70       67 1\\n      71       71       70 1\\n      72       72       70 1\\n      73       77       70 1\\n      74       78       77 1\\n      75       79       77 1\\n      76       80       77 1\\n      77       81       82 1\\n      78       83       81 1\\n      79       84       81 1\\n      80       93       81 1\\n      81       85       84 1\\n      82       86       84 1\\n      83       87       84 1\\n      84       94       93 1\\n      85       95       93 1\\n      86       96       93 1\\n      87       88       87 1\\n      88       89       87 1\\n      89       90       87 1\\n      90       91       90 1\\n      91       92       90 1\\n      92       97       90 1\\n      93       98       97 1\\n      94       99       97 1\\n      95      100       97 1\\n      96      101      102 1\\n      97      103      101 1\\n      98      104      101 1\\n      99      113      101 1\\n     100      105      104 1\\n     101      106      104 1\\n     102      107      104 1\\n     103      114      113 1\\n     104      115      113 1\\n     105      116      113 1\\n     106      108      107 1\\n     107      109      107 1\\n     108      110      107 1\\n     109      111      110 1\\n     110      112      110 1\\n     111      117      110 1\\n     112      118      117 1\\n     113      119      117 1\\n     114      120      117 1\\n     115      121      122 1\\n     116      123      121 1\\n     117      124      121 1\\n     118      133      121 1\\n     119      125      124 1\\n     120      126      124 1\\n     121      127      124 1\\n     122      134      133 1\\n     123      135      133 1\\n     124      136      133 1\\n     125      128      127 1\\n     126      129      127 1\\n     127      130      127 1\\n     128      131      130 1\\n     129      132      130 1\\n     130      137      130 1\\n     131      138      137 1\\n     132      139      137 1\\n     133      140      137 1\\n     134      141      142 1\\n     135      143      141 1\\n     136      144      141 1\\n     137      153      141 1\\n     138      145      144 1\\n     139      146      144 1\\n     140      147      144 1\\n     141      154      153 1\\n     142      155      153 1\\n     143      156      153 1\\n     144      148      147 1\\n     145      149      147 1\\n     146      150      147 1\\n     147      151      150 1\\n     148      152      150 1\\n     149      157      150 1\\n     150      158      157 1\\n     151      159      157 1\\n     152      160      157 1\\n     153      161      162 1\\n     154      163      161 1\\n     155      164      161 1\\n     156      173      161 1\\n     157      165      164 1\\n     158      166      164 1\\n     159      167      164 1\\n     160      174      173 1\\n     161      175      173 1\\n     162      176      173 1\\n     163      168      167 1\\n     164      169      167 1\\n     165      170      167 1\\n     166      171      170 1\\n     167      172      170 1\\n     168      177      170 1\\n     169      178      177 1\\n     170      179      177 1\\n     171      180      177 1\\n     172      181      182 1\\n     173      183      181 1\\n     174      184      181 1\\n     175      193      181 1\\n     176      185      184 1\\n     177      186      184 1\\n     178      187      184 1\\n     179      194      193 1\\n     180      195      193 1\\n     181      196      193 1\\n     182      188      187 1\\n     183      189      187 1\\n     184      190      187 1\\n     185      191      190 1\\n     186      192      190 1\\n     187      197      190 1\\n     188      198      197 1\\n     189      199      197 1\\n     190      200      197 1\\n     191      201      202 1\\n     192      203      201 1\\n     193      204      201 1\\n     194      213      201 1\\n     195      205      204 1\\n     196      206      204 1\\n     197      207      204 1\\n     198      214      213 1\\n     199      215      213 1\\n     200      216      213 1\\n     201      208      207 1\\n     202      209      207 1\\n     203      210      207 1\\n     204      211      210 1\\n     205      212      210 1\\n     206      217      210 1\\n     207      218      217 1\\n     208      219      217 1\\n     209      220      217 1\\n     210      221      222 1\\n     211      223      221 1\\n     212      224      221 1\\n     213      233      221 1\\n     214      225      224 1\\n     215      226      224 1\\n     216      227      224 1\\n     217      234      233 1\\n     218      235      233 1\\n     219      236      233 1\\n     220      228      227 1\\n     221      229      227 1\\n     222      230      227 1\\n     223      231      230 1\\n     224      232      230 1\\n     225      237      230 1\\n     226      238      237 1\\n     227      239      237 1\\n     228      240      237 1\\n     229      241      242 1\\n     230      243      241 1\\n     231      244      241 1\\n     232      253      241 1\\n     233      245      244 1\\n     234      246      244 1\\n     235      247      244 1\\n     236      254      253 1\\n     237      255      253 1\\n     238      256      253 1\\n     239      248      247 1\\n     240      249      247 1\\n     241      250      247 1\\n     242      251      250 1\\n     243      252      250 1\\n     244      257      250 1\\n     245      258      257 1\\n     246      259      257 1\\n     247      260      257 1\\n     248      261      262 1\\n     249      263      261 1\\n     250      264      261 1\\n     251      273      261 1\\n     252      265      264 1\\n     253      266      264 1\\n     254      267      264 1\\n     255      274      273 1\\n     256      275      273 1\\n     257      276      273 1\\n     258      268      267 1\\n     259      269      267 1\\n     260      270      267 1\\n     261      271      270 1\\n     262      272      270 1\\n     263      277      270 1\\n     264      278      277 1\\n     265      279      277 1\\n     266      280      277 1\\n     267      281      282 1\\n     268      283      281 1\\n     269      284      281 1\\n     270      293      281 1\\n     271      285      284 1\\n     272      286      284 1\\n     273      287      284 1\\n     274      294      293 1\\n     275      295      293 1\\n     276      296      293 1\\n     277      288      287 1\\n     278      289      287 1\\n     279      290      287 1\\n     280      291      290 1\\n     281      292      290 1\\n     282      297      290 1\\n     283      298      297 1\\n     284      299      297 1\\n     285      300      297 1\\n     286      301      302 1\\n     287      303      301 1\\n     288      304      301 1\\n     289      313      301 1\\n     290      305      304 1\\n     291      306      304 1\\n     292      307      304 1\\n     293      314      313 1\\n     294      315      313 1\\n     295      316      313 1\\n     296      308      307 1\\n     297      309      307 1\\n     298      310      307 1\\n     299      311      310 1\\n     300      312      310 1\\n     301      317      310 1\\n     302      318      317 1\\n     303      319      317 1\\n     304      320      317 1\\n     305      321      322 1\\n     306      323      321 1\\n     307      324      321 1\\n     308      333      321 1\\n     309      325      324 1\\n     310      326      324 1\\n     311      327      324 1\\n     312      334      333 1\\n     313      335      333 1\\n     314      336      333 1\\n     315      328      327 1\\n     316      329      327 1\\n     317      330      327 1\\n     318      331      330 1\\n     319      332      330 1\\n     320      337      330 1\\n     321      338      337 1\\n     322      339      337 1\\n     323      340      337 1\\n     324      341      342 1\\n     325      343      341 1\\n     326      344      341 1\\n     327      353      341 1\\n     328      345      344 1\\n     329      346      344 1\\n     330      347      344 1\\n     331      354      353 1\\n     332      355      353 1\\n     333      356      353 1\\n     334      348      347 1\\n     335      349      347 1\\n     336      350      347 1\\n     337      351      350 1\\n     338      352      350 1\\n     339      357      350 1\\n     340      358      357 1\\n     341      359      357 1\\n     342      360      357 1\\n     343      361      362 1\\n     344      363      361 1\\n     345      364      361 1\\n     346      373      361 1\\n     347      365      364 1\\n     348      366      364 1\\n     349      367      364 1\\n     350      374      373 1\\n     351      375      373 1\\n     352      376      373 1\\n     353      368      367 1\\n     354      369      367 1\\n     355      370      367 1\\n     356      371      370 1\\n     357      372      370 1\\n     358      377      370 1\\n     359      378      377 1\\n     360      379      377 1\\n     361      380      377 1\\n     362      381      382 1\\n     363      383      381 1\\n     364      384      381 1\\n     365      393      381 1\\n     366      385      384 1\\n     367      386      384 1\\n     368      387      384 1\\n     369      394      393 1\\n     370      395      393 1\\n     371      396      393 1\\n     372      388      387 1\\n     373      389      387 1\\n     374      390      387 1\\n     375      391      390 1\\n     376      392      390 1\\n     377      397      390 1\\n     378      398      397 1\\n     379      399      397 1\\n     380      400      397 1\\n     381      401      402 1\\n     382      403      401 1\\n     383      404      401 1\\n     384      413      401 1\\n     385      405      404 1\\n     386      406      404 1\\n     387      407      404 1\\n     388      414      413 1\\n     389      415      413 1\\n     390      416      413 1\\n     391      408      407 1\\n     392      409      407 1\\n     393      410      407 1\\n     394      411      410 1\\n     395      412      410 1\\n     396      417      410 1\\n     397      418      417 1\\n     398      419      417 1\\n     399      420      417 1\\n     400      421      422 1\\n     401      423      421 1\\n     402      424      421 1\\n     403      433      421 1\\n     404      425      424 1\\n     405      426      424 1\\n     406      427      424 1\\n     407      434      433 1\\n     408      435      433 1\\n     409      436      433 1\\n     410      428      427 1\\n     411      429      427 1\\n     412      430      427 1\\n     413      431      430 1\\n     414      432      430 1\\n     415      437      430 1\\n     416      438      437 1\\n     417      439      437 1\\n     418      440      437 1\\n     419      441      442 1\\n     420      443      441 1\\n     421      444      441 1\\n     422      453      441 1\\n     423      445      444 1\\n     424      446      444 1\\n     425      447      444 1\\n     426      454      453 1\\n     427      455      453 1\\n     428      456      453 1\\n     429      448      447 1\\n     430      449      447 1\\n     431      450      447 1\\n     432      451      450 1\\n     433      452      450 1\\n     434      457      450 1\\n     435      458      457 1\\n     436      459      457 1\\n     437      460      457 1\\n     438      461      462 1\\n     439      463      461 1\\n     440      464      461 1\\n     441      473      461 1\\n     442      465      464 1\\n     443      466      464 1\\n     444      467      464 1\\n     445      474      473 1\\n     446      475      473 1\\n     447      476      473 1\\n     448      468      467 1\\n     449      469      467 1\\n     450      470      467 1\\n     451      471      470 1\\n     452      472      470 1\\n     453      477      470 1\\n     454      478      477 1\\n     455      479      477 1\\n     456      480      477 1\\n     457      481      482 1\\n     458      483      481 1\\n     459      484      481 1\\n     460      493      481 1\\n     461      485      484 1\\n     462      486      484 1\\n     463      487      484 1\\n     464      494      493 1\\n     465      495      493 1\\n     466      496      493 1\\n     467      488      487 1\\n     468      489      487 1\\n     469      490      487 1\\n     470      491      490 1\\n     471      492      490 1\\n     472      497      490 1\\n     473      498      497 1\\n     474      499      497 1\\n     475      500      497 1\\n     476      501      502 1\\n     477      503      501 1\\n     478      504      501 1\\n     479      513      501 1\\n     480      505      504 1\\n     481      506      504 1\\n     482      507      504 1\\n     483      514      513 1\\n     484      515      513 1\\n     485      516      513 1\\n     486      508      507 1\\n     487      509      507 1\\n     488      510      507 1\\n     489      511      510 1\\n     490      512      510 1\\n     491      517      510 1\\n     492      518      517 1\\n     493      519      517 1\\n     494      520      517 1\\n     495      521      522 1\\n     496      523      521 1\\n     497      524      521 1\\n     498      533      521 1\\n     499      525      524 1\\n     500      526      524 1\\n     501      527      524 1\\n     502      534      533 1\\n     503      535      533 1\\n     504      536      533 1\\n     505      528      527 1\\n     506      529      527 1\\n     507      530      527 1\\n     508      531      530 1\\n     509      532      530 1\\n     510      537      530 1\\n     511      538      537 1\\n     512      539      537 1\\n     513      540      537 1\\n@<TRIPOS>SUBSTRUCTURE\\n       1 RES             1 RESIDUE    0 **** ROOT      0\\n\",\"mol2\");\n\tviewer_1623442346923315.setStyle({\"stick\": {\"radius\": 0.2, \"color\": \"grey\"}, \"sphere\": {\"scale\": 0.3, \"colorscheme\": {}}});\n\tviewer_1623442346923315.zoomTo();\nviewer_1623442346923315.render();\n});\n</script>",
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       "        <p id=\"3dmolwarning_1623442346923315\" 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",
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       "viewer_1623442346923315 = $3Dmol.createViewer($(\"#3dmolviewer_1623442346923315\"),{backgroundColor:\"white\"});\n",
       "viewer_1623442346923315.zoomTo();\n",
       "\tviewer_1623442346923315.addModel(\"@<TRIPOS>MOLECULE\\nRES\\n540 513 1 0 1\\nSMALL\\nNO_CHARGES\\n@<TRIPOS>CRYSIN\\n   27.2000    43.5380    26.6460    90.0000    90.0000    90.0000  1  1\\n@<TRIPOS>ATOM\\n       1 C            0.0000     2.1000     0.0340 C             1 RES     \\n       2 H           -1.1000     2.1000     0.0340 H             1 RES     \\n       3 H            1.1000     2.1000     0.0340 H             1 RES     \\n       4 C            0.0000     0.7000     0.0340 C             1 RES     \\n       5 H           -1.1000     0.7000     0.0340 H             1 RES     \\n       6 H            1.1000     0.7000     0.0340 H             1 RES     \\n       7 C            0.0000    -0.7000     0.0340 C             1 RES     \\n       8 H           -1.1000    -0.7000     0.0340 H             1 RES     \\n       9 H            1.1000    -0.7000     0.0340 H             1 RES     \\n      10 C            0.0000    -2.1000     0.0340 C             1 RES     \\n      11 H           -1.1000    -2.1000     0.0340 H             1 RES     \\n      12 H            1.1000    -2.1000     0.0340 H             1 RES     \\n      13 C            0.0000     3.5000     0.0340 C             1 RES     \\n      14 H            1.0700     3.5000     0.0340 H             1 RES     \\n      15 H           -0.3570     4.2690     0.6870 H             1 RES     \\n      16 H           -0.3570     3.6810    -0.9590 H             1 RES     \\n      17 C           -0.0000    -3.5000     0.0340 C             1 RES     \\n      18 H           -1.0700    -3.5000     0.0340 H             1 RES     \\n      19 H            0.3570    -4.2690     0.6870 H             1 RES     \\n      20 H            0.3570    -3.6810    -0.9590 H             1 RES     \\n      21 C            0.0000     2.1000    10.0340 C             1 RES     \\n      22 H           -1.1000     2.1000    10.0340 H             1 RES     \\n      23 H            1.1000     2.1000    10.0340 H             1 RES     \\n      24 C            0.0000     0.7000    10.0340 C             1 RES     \\n      25 H           -1.1000     0.7000    10.0340 H             1 RES     \\n      26 H            1.1000     0.7000    10.0340 H             1 RES     \\n      27 C            0.0000    -0.7000    10.0340 C             1 RES     \\n      28 H           -1.1000    -0.7000    10.0340 H             1 RES     \\n      29 H            1.1000    -0.7000    10.0340 H             1 RES     \\n      30 C            0.0000    -2.1000    10.0340 C             1 RES     \\n      31 H           -1.1000    -2.1000    10.0340 H             1 RES     \\n      32 H            1.1000    -2.1000    10.0340 H             1 RES     \\n      33 C            0.0000     3.5000    10.0340 C             1 RES     \\n      34 H            1.0700     3.5000    10.0340 H             1 RES     \\n      35 H           -0.3570     4.2690    10.6870 H             1 RES     \\n      36 H           -0.3570     3.6810     9.0410 H             1 RES     \\n      37 C           -0.0000    -3.5000    10.0340 C             1 RES     \\n      38 H           -1.0700    -3.5000    10.0340 H             1 RES     \\n      39 H            0.3570    -4.2690    10.6870 H             1 RES     \\n      40 H            0.3570    -3.6810     9.0410 H             1 RES     \\n      41 C            0.0000     2.1000    20.0340 C             1 RES     \\n      42 H           -1.1000     2.1000    20.0340 H             1 RES     \\n      43 H            1.1000     2.1000    20.0340 H             1 RES     \\n      44 C            0.0000     0.7000    20.0340 C             1 RES     \\n      45 H           -1.1000     0.7000    20.0340 H             1 RES     \\n      46 H            1.1000     0.7000    20.0340 H             1 RES     \\n      47 C            0.0000    -0.7000    20.0340 C             1 RES     \\n      48 H           -1.1000    -0.7000    20.0340 H             1 RES     \\n      49 H            1.1000    -0.7000    20.0340 H             1 RES     \\n      50 C            0.0000    -2.1000    20.0340 C             1 RES     \\n      51 H           -1.1000    -2.1000    20.0340 H             1 RES     \\n      52 H            1.1000    -2.1000    20.0340 H             1 RES     \\n      53 C            0.0000     3.5000    20.0340 C             1 RES     \\n      54 H            1.0700     3.5000    20.0340 H             1 RES     \\n      55 H           -0.3570     4.2690    20.6870 H             1 RES     \\n      56 H           -0.3570     3.6810    19.0410 H             1 RES     \\n      57 C           -0.0000    -3.5000    20.0340 C             1 RES     \\n      58 H           -1.0700    -3.5000    20.0340 H             1 RES     \\n      59 H            0.3570    -4.2690    20.6870 H             1 RES     \\n      60 H            0.3570    -3.6810    19.0410 H             1 RES     \\n      61 C            0.0000    17.1000     0.0340 C             1 RES     \\n      62 H           -1.1000    17.1000     0.0340 H             1 RES     \\n      63 H            1.1000    17.1000     0.0340 H             1 RES     \\n      64 C            0.0000    15.7000     0.0340 C             1 RES     \\n      65 H           -1.1000    15.7000     0.0340 H             1 RES     \\n      66 H            1.1000    15.7000     0.0340 H             1 RES     \\n      67 C            0.0000    14.3000     0.0340 C             1 RES     \\n      68 H           -1.1000    14.3000     0.0340 H             1 RES     \\n      69 H            1.1000    14.3000     0.0340 H             1 RES     \\n      70 C            0.0000    12.9000     0.0340 C             1 RES     \\n      71 H           -1.1000    12.9000     0.0340 H             1 RES     \\n      72 H            1.1000    12.9000     0.0340 H             1 RES     \\n      73 C            0.0000    18.5000     0.0340 C             1 RES     \\n      74 H            1.0700    18.5000     0.0340 H             1 RES     \\n      75 H           -0.3570    19.2690     0.6870 H             1 RES     \\n      76 H           -0.3570    18.6810    -0.9590 H             1 RES     \\n      77 C           -0.0000    11.5000     0.0340 C             1 RES     \\n      78 H           -1.0700    11.5000     0.0340 H             1 RES     \\n      79 H            0.3570    10.7310     0.6870 H             1 RES     \\n      80 H            0.3570    11.3190    -0.9590 H             1 RES     \\n      81 C            0.0000    17.1000    10.0340 C             1 RES     \\n      82 H           -1.1000    17.1000    10.0340 H             1 RES     \\n      83 H            1.1000    17.1000    10.0340 H             1 RES     \\n      84 C            0.0000    15.7000    10.0340 C             1 RES     \\n      85 H           -1.1000    15.7000    10.0340 H             1 RES     \\n      86 H            1.1000    15.7000    10.0340 H             1 RES     \\n      87 C            0.0000    14.3000    10.0340 C             1 RES     \\n      88 H           -1.1000    14.3000    10.0340 H             1 RES     \\n      89 H            1.1000    14.3000    10.0340 H             1 RES     \\n      90 C            0.0000    12.9000    10.0340 C             1 RES     \\n      91 H           -1.1000    12.9000    10.0340 H             1 RES     \\n      92 H            1.1000    12.9000    10.0340 H             1 RES     \\n      93 C            0.0000    18.5000    10.0340 C             1 RES     \\n      94 H            1.0700    18.5000    10.0340 H             1 RES     \\n      95 H           -0.3570    19.2690    10.6870 H             1 RES     \\n      96 H           -0.3570    18.6810     9.0410 H             1 RES     \\n      97 C           -0.0000    11.5000    10.0340 C             1 RES     \\n      98 H           -1.0700    11.5000    10.0340 H             1 RES     \\n      99 H            0.3570    10.7310    10.6870 H             1 RES     \\n     100 H            0.3570    11.3190     9.0410 H             1 RES     \\n     101 C            0.0000    17.1000    20.0340 C             1 RES     \\n     102 H           -1.1000    17.1000    20.0340 H             1 RES     \\n     103 H            1.1000    17.1000    20.0340 H             1 RES     \\n     104 C            0.0000    15.7000    20.0340 C             1 RES     \\n     105 H           -1.1000    15.7000    20.0340 H             1 RES     \\n     106 H            1.1000    15.7000    20.0340 H             1 RES     \\n     107 C            0.0000    14.3000    20.0340 C             1 RES     \\n     108 H           -1.1000    14.3000    20.0340 H             1 RES     \\n     109 H            1.1000    14.3000    20.0340 H             1 RES     \\n     110 C            0.0000    12.9000    20.0340 C             1 RES     \\n     111 H           -1.1000    12.9000    20.0340 H             1 RES     \\n     112 H            1.1000    12.9000    20.0340 H             1 RES     \\n     113 C            0.0000    18.5000    20.0340 C             1 RES     \\n     114 H            1.0700    18.5000    20.0340 H             1 RES     \\n     115 H           -0.3570    19.2690    20.6870 H             1 RES     \\n     116 H           -0.3570    18.6810    19.0410 H             1 RES     \\n     117 C           -0.0000    11.5000    20.0340 C             1 RES     \\n     118 H           -1.0700    11.5000    20.0340 H             1 RES     \\n     119 H            0.3570    10.7310    20.6870 H             1 RES     \\n     120 H            0.3570    11.3190    19.0410 H             1 RES     \\n     121 C            0.0000    32.1000     0.0340 C             1 RES     \\n     122 H           -1.1000    32.1000     0.0340 H             1 RES     \\n     123 H            1.1000    32.1000     0.0340 H             1 RES     \\n     124 C            0.0000    30.7000     0.0340 C             1 RES     \\n     125 H           -1.1000    30.7000     0.0340 H             1 RES     \\n     126 H            1.1000    30.7000     0.0340 H             1 RES     \\n     127 C            0.0000    29.3000     0.0340 C             1 RES     \\n     128 H           -1.1000    29.3000     0.0340 H             1 RES     \\n     129 H            1.1000    29.3000     0.0340 H             1 RES     \\n     130 C            0.0000    27.9000     0.0340 C             1 RES     \\n     131 H           -1.1000    27.9000     0.0340 H             1 RES     \\n     132 H            1.1000    27.9000     0.0340 H             1 RES     \\n     133 C            0.0000    33.5000     0.0340 C             1 RES     \\n     134 H            1.0700    33.5000     0.0340 H             1 RES     \\n     135 H           -0.3570    34.2690     0.6870 H             1 RES     \\n     136 H           -0.3570    33.6810    -0.9590 H             1 RES     \\n     137 C           -0.0000    26.5000     0.0340 C             1 RES     \\n     138 H           -1.0700    26.5000     0.0340 H             1 RES     \\n     139 H            0.3570    25.7310     0.6870 H             1 RES     \\n     140 H            0.3570    26.3190    -0.9590 H             1 RES     \\n     141 C            0.0000    32.1000    10.0340 C             1 RES     \\n     142 H           -1.1000    32.1000    10.0340 H             1 RES     \\n     143 H            1.1000    32.1000    10.0340 H             1 RES     \\n     144 C            0.0000    30.7000    10.0340 C             1 RES     \\n     145 H           -1.1000    30.7000    10.0340 H             1 RES     \\n     146 H            1.1000    30.7000    10.0340 H             1 RES     \\n     147 C            0.0000    29.3000    10.0340 C             1 RES     \\n     148 H           -1.1000    29.3000    10.0340 H             1 RES     \\n     149 H            1.1000    29.3000    10.0340 H             1 RES     \\n     150 C            0.0000    27.9000    10.0340 C             1 RES     \\n     151 H           -1.1000    27.9000    10.0340 H             1 RES     \\n     152 H            1.1000    27.9000    10.0340 H             1 RES     \\n     153 C            0.0000    33.5000    10.0340 C             1 RES     \\n     154 H            1.0700    33.5000    10.0340 H             1 RES     \\n     155 H           -0.3570    34.2690    10.6870 H             1 RES     \\n     156 H           -0.3570    33.6810     9.0410 H             1 RES     \\n     157 C           -0.0000    26.5000    10.0340 C             1 RES     \\n     158 H           -1.0700    26.5000    10.0340 H             1 RES     \\n     159 H            0.3570    25.7310    10.6870 H             1 RES     \\n     160 H            0.3570    26.3190     9.0410 H             1 RES     \\n     161 C            0.0000    32.1000    20.0340 C             1 RES     \\n     162 H           -1.1000    32.1000    20.0340 H             1 RES     \\n     163 H            1.1000    32.1000    20.0340 H             1 RES     \\n     164 C            0.0000    30.7000    20.0340 C             1 RES     \\n     165 H           -1.1000    30.7000    20.0340 H             1 RES     \\n     166 H            1.1000    30.7000    20.0340 H             1 RES     \\n     167 C            0.0000    29.3000    20.0340 C             1 RES     \\n     168 H           -1.1000    29.3000    20.0340 H             1 RES     \\n     169 H            1.1000    29.3000    20.0340 H             1 RES     \\n     170 C            0.0000    27.9000    20.0340 C             1 RES     \\n     171 H           -1.1000    27.9000    20.0340 H             1 RES     \\n     172 H            1.1000    27.9000    20.0340 H             1 RES     \\n     173 C            0.0000    33.5000    20.0340 C             1 RES     \\n     174 H            1.0700    33.5000    20.0340 H             1 RES     \\n     175 H           -0.3570    34.2690    20.6870 H             1 RES     \\n     176 H           -0.3570    33.6810    19.0410 H             1 RES     \\n     177 C           -0.0000    26.5000    20.0340 C             1 RES     \\n     178 H           -1.0700    26.5000    20.0340 H             1 RES     \\n     179 H            0.3570    25.7310    20.6870 H             1 RES     \\n     180 H            0.3570    26.3190    19.0410 H             1 RES     \\n     181 C           10.0000     2.1000     0.0340 C             1 RES     \\n     182 H            8.9000     2.1000     0.0340 H             1 RES     \\n     183 H           11.1000     2.1000     0.0340 H             1 RES     \\n     184 C           10.0000     0.7000     0.0340 C             1 RES     \\n     185 H            8.9000     0.7000     0.0340 H             1 RES     \\n     186 H           11.1000     0.7000     0.0340 H             1 RES     \\n     187 C           10.0000    -0.7000     0.0340 C             1 RES     \\n     188 H            8.9000    -0.7000     0.0340 H             1 RES     \\n     189 H           11.1000    -0.7000     0.0340 H             1 RES     \\n     190 C           10.0000    -2.1000     0.0340 C             1 RES     \\n     191 H            8.9000    -2.1000     0.0340 H             1 RES     \\n     192 H           11.1000    -2.1000     0.0340 H             1 RES     \\n     193 C           10.0000     3.5000     0.0340 C             1 RES     \\n     194 H           11.0700     3.5000     0.0340 H             1 RES     \\n     195 H            9.6430     4.2690     0.6870 H             1 RES     \\n     196 H            9.6430     3.6810    -0.9590 H             1 RES     \\n     197 C           10.0000    -3.5000     0.0340 C             1 RES     \\n     198 H            8.9300    -3.5000     0.0340 H             1 RES     \\n     199 H           10.3570    -4.2690     0.6870 H             1 RES     \\n     200 H           10.3570    -3.6810    -0.9590 H             1 RES     \\n     201 C           10.0000     2.1000    10.0340 C             1 RES     \\n     202 H            8.9000     2.1000    10.0340 H             1 RES     \\n     203 H           11.1000     2.1000    10.0340 H             1 RES     \\n     204 C           10.0000     0.7000    10.0340 C             1 RES     \\n     205 H            8.9000     0.7000    10.0340 H             1 RES     \\n     206 H           11.1000     0.7000    10.0340 H             1 RES     \\n     207 C           10.0000    -0.7000    10.0340 C             1 RES     \\n     208 H            8.9000    -0.7000    10.0340 H             1 RES     \\n     209 H           11.1000    -0.7000    10.0340 H             1 RES     \\n     210 C           10.0000    -2.1000    10.0340 C             1 RES     \\n     211 H            8.9000    -2.1000    10.0340 H             1 RES     \\n     212 H           11.1000    -2.1000    10.0340 H             1 RES     \\n     213 C           10.0000     3.5000    10.0340 C             1 RES     \\n     214 H           11.0700     3.5000    10.0340 H             1 RES     \\n     215 H            9.6430     4.2690    10.6870 H             1 RES     \\n     216 H            9.6430     3.6810     9.0410 H             1 RES     \\n     217 C           10.0000    -3.5000    10.0340 C             1 RES     \\n     218 H            8.9300    -3.5000    10.0340 H             1 RES     \\n     219 H           10.3570    -4.2690    10.6870 H             1 RES     \\n     220 H           10.3570    -3.6810     9.0410 H             1 RES     \\n     221 C           10.0000     2.1000    20.0340 C             1 RES     \\n     222 H            8.9000     2.1000    20.0340 H             1 RES     \\n     223 H           11.1000     2.1000    20.0340 H             1 RES     \\n     224 C           10.0000     0.7000    20.0340 C             1 RES     \\n     225 H            8.9000     0.7000    20.0340 H             1 RES     \\n     226 H           11.1000     0.7000    20.0340 H             1 RES     \\n     227 C           10.0000    -0.7000    20.0340 C             1 RES     \\n     228 H            8.9000    -0.7000    20.0340 H             1 RES     \\n     229 H           11.1000    -0.7000    20.0340 H             1 RES     \\n     230 C           10.0000    -2.1000    20.0340 C             1 RES     \\n     231 H            8.9000    -2.1000    20.0340 H             1 RES     \\n     232 H           11.1000    -2.1000    20.0340 H             1 RES     \\n     233 C           10.0000     3.5000    20.0340 C             1 RES     \\n     234 H           11.0700     3.5000    20.0340 H             1 RES     \\n     235 H            9.6430     4.2690    20.6870 H             1 RES     \\n     236 H            9.6430     3.6810    19.0410 H             1 RES     \\n     237 C           10.0000    -3.5000    20.0340 C             1 RES     \\n     238 H            8.9300    -3.5000    20.0340 H             1 RES     \\n     239 H           10.3570    -4.2690    20.6870 H             1 RES     \\n     240 H           10.3570    -3.6810    19.0410 H             1 RES     \\n     241 C           10.0000    17.1000     0.0340 C             1 RES     \\n     242 H            8.9000    17.1000     0.0340 H             1 RES     \\n     243 H           11.1000    17.1000     0.0340 H             1 RES     \\n     244 C           10.0000    15.7000     0.0340 C             1 RES     \\n     245 H            8.9000    15.7000     0.0340 H             1 RES     \\n     246 H           11.1000    15.7000     0.0340 H             1 RES     \\n     247 C           10.0000    14.3000     0.0340 C             1 RES     \\n     248 H            8.9000    14.3000     0.0340 H             1 RES     \\n     249 H           11.1000    14.3000     0.0340 H             1 RES     \\n     250 C           10.0000    12.9000     0.0340 C             1 RES     \\n     251 H            8.9000    12.9000     0.0340 H             1 RES     \\n     252 H           11.1000    12.9000     0.0340 H             1 RES     \\n     253 C           10.0000    18.5000     0.0340 C             1 RES     \\n     254 H           11.0700    18.5000     0.0340 H             1 RES     \\n     255 H            9.6430    19.2690     0.6870 H             1 RES     \\n     256 H            9.6430    18.6810    -0.9590 H             1 RES     \\n     257 C           10.0000    11.5000     0.0340 C             1 RES     \\n     258 H            8.9300    11.5000     0.0340 H             1 RES     \\n     259 H           10.3570    10.7310     0.6870 H             1 RES     \\n     260 H           10.3570    11.3190    -0.9590 H             1 RES     \\n     261 C           10.0000    17.1000    10.0340 C             1 RES     \\n     262 H            8.9000    17.1000    10.0340 H             1 RES     \\n     263 H           11.1000    17.1000    10.0340 H             1 RES     \\n     264 C           10.0000    15.7000    10.0340 C             1 RES     \\n     265 H            8.9000    15.7000    10.0340 H             1 RES     \\n     266 H           11.1000    15.7000    10.0340 H             1 RES     \\n     267 C           10.0000    14.3000    10.0340 C             1 RES     \\n     268 H            8.9000    14.3000    10.0340 H             1 RES     \\n     269 H           11.1000    14.3000    10.0340 H             1 RES     \\n     270 C           10.0000    12.9000    10.0340 C             1 RES     \\n     271 H            8.9000    12.9000    10.0340 H             1 RES     \\n     272 H           11.1000    12.9000    10.0340 H             1 RES     \\n     273 C           10.0000    18.5000    10.0340 C             1 RES     \\n     274 H           11.0700    18.5000    10.0340 H             1 RES     \\n     275 H            9.6430    19.2690    10.6870 H             1 RES     \\n     276 H            9.6430    18.6810     9.0410 H             1 RES     \\n     277 C           10.0000    11.5000    10.0340 C             1 RES     \\n     278 H            8.9300    11.5000    10.0340 H             1 RES     \\n     279 H           10.3570    10.7310    10.6870 H             1 RES     \\n     280 H           10.3570    11.3190     9.0410 H             1 RES     \\n     281 C           10.0000    17.1000    20.0340 C             1 RES     \\n     282 H            8.9000    17.1000    20.0340 H             1 RES     \\n     283 H           11.1000    17.1000    20.0340 H             1 RES     \\n     284 C           10.0000    15.7000    20.0340 C             1 RES     \\n     285 H            8.9000    15.7000    20.0340 H             1 RES     \\n     286 H           11.1000    15.7000    20.0340 H             1 RES     \\n     287 C           10.0000    14.3000    20.0340 C             1 RES     \\n     288 H            8.9000    14.3000    20.0340 H             1 RES     \\n     289 H           11.1000    14.3000    20.0340 H             1 RES     \\n     290 C           10.0000    12.9000    20.0340 C             1 RES     \\n     291 H            8.9000    12.9000    20.0340 H             1 RES     \\n     292 H           11.1000    12.9000    20.0340 H             1 RES     \\n     293 C           10.0000    18.5000    20.0340 C             1 RES     \\n     294 H           11.0700    18.5000    20.0340 H             1 RES     \\n     295 H            9.6430    19.2690    20.6870 H             1 RES     \\n     296 H            9.6430    18.6810    19.0410 H             1 RES     \\n     297 C           10.0000    11.5000    20.0340 C             1 RES     \\n     298 H            8.9300    11.5000    20.0340 H             1 RES     \\n     299 H           10.3570    10.7310    20.6870 H             1 RES     \\n     300 H           10.3570    11.3190    19.0410 H             1 RES     \\n     301 C           10.0000    32.1000     0.0340 C             1 RES     \\n     302 H            8.9000    32.1000     0.0340 H             1 RES     \\n     303 H           11.1000    32.1000     0.0340 H             1 RES     \\n     304 C           10.0000    30.7000     0.0340 C             1 RES     \\n     305 H            8.9000    30.7000     0.0340 H             1 RES     \\n     306 H           11.1000    30.7000     0.0340 H             1 RES     \\n     307 C           10.0000    29.3000     0.0340 C             1 RES     \\n     308 H            8.9000    29.3000     0.0340 H             1 RES     \\n     309 H           11.1000    29.3000     0.0340 H             1 RES     \\n     310 C           10.0000    27.9000     0.0340 C             1 RES     \\n     311 H            8.9000    27.9000     0.0340 H             1 RES     \\n     312 H           11.1000    27.9000     0.0340 H             1 RES     \\n     313 C           10.0000    33.5000     0.0340 C             1 RES     \\n     314 H           11.0700    33.5000     0.0340 H             1 RES     \\n     315 H            9.6430    34.2690     0.6870 H             1 RES     \\n     316 H            9.6430    33.6810    -0.9590 H             1 RES     \\n     317 C           10.0000    26.5000     0.0340 C             1 RES     \\n     318 H            8.9300    26.5000     0.0340 H             1 RES     \\n     319 H           10.3570    25.7310     0.6870 H             1 RES     \\n     320 H           10.3570    26.3190    -0.9590 H             1 RES     \\n     321 C           10.0000    32.1000    10.0340 C             1 RES     \\n     322 H            8.9000    32.1000    10.0340 H             1 RES     \\n     323 H           11.1000    32.1000    10.0340 H             1 RES     \\n     324 C           10.0000    30.7000    10.0340 C             1 RES     \\n     325 H            8.9000    30.7000    10.0340 H             1 RES     \\n     326 H           11.1000    30.7000    10.0340 H             1 RES     \\n     327 C           10.0000    29.3000    10.0340 C             1 RES     \\n     328 H            8.9000    29.3000    10.0340 H             1 RES     \\n     329 H           11.1000    29.3000    10.0340 H             1 RES     \\n     330 C           10.0000    27.9000    10.0340 C             1 RES     \\n     331 H            8.9000    27.9000    10.0340 H             1 RES     \\n     332 H           11.1000    27.9000    10.0340 H             1 RES     \\n     333 C           10.0000    33.5000    10.0340 C             1 RES     \\n     334 H           11.0700    33.5000    10.0340 H             1 RES     \\n     335 H            9.6430    34.2690    10.6870 H             1 RES     \\n     336 H            9.6430    33.6810     9.0410 H             1 RES     \\n     337 C           10.0000    26.5000    10.0340 C             1 RES     \\n     338 H            8.9300    26.5000    10.0340 H             1 RES     \\n     339 H           10.3570    25.7310    10.6870 H             1 RES     \\n     340 H           10.3570    26.3190     9.0410 H             1 RES     \\n     341 C           10.0000    32.1000    20.0340 C             1 RES     \\n     342 H            8.9000    32.1000    20.0340 H             1 RES     \\n     343 H           11.1000    32.1000    20.0340 H             1 RES     \\n     344 C           10.0000    30.7000    20.0340 C             1 RES     \\n     345 H            8.9000    30.7000    20.0340 H             1 RES     \\n     346 H           11.1000    30.7000    20.0340 H             1 RES     \\n     347 C           10.0000    29.3000    20.0340 C             1 RES     \\n     348 H            8.9000    29.3000    20.0340 H             1 RES     \\n     349 H           11.1000    29.3000    20.0340 H             1 RES     \\n     350 C           10.0000    27.9000    20.0340 C             1 RES     \\n     351 H            8.9000    27.9000    20.0340 H             1 RES     \\n     352 H           11.1000    27.9000    20.0340 H             1 RES     \\n     353 C           10.0000    33.5000    20.0340 C             1 RES     \\n     354 H           11.0700    33.5000    20.0340 H             1 RES     \\n     355 H            9.6430    34.2690    20.6870 H             1 RES     \\n     356 H            9.6430    33.6810    19.0410 H             1 RES     \\n     357 C           10.0000    26.5000    20.0340 C             1 RES     \\n     358 H            8.9300    26.5000    20.0340 H             1 RES     \\n     359 H           10.3570    25.7310    20.6870 H             1 RES     \\n     360 H           10.3570    26.3190    19.0410 H             1 RES     \\n     361 C           20.0000     2.1000     0.0340 C             1 RES     \\n     362 H           18.9000     2.1000     0.0340 H             1 RES     \\n     363 H           21.1000     2.1000     0.0340 H             1 RES     \\n     364 C           20.0000     0.7000     0.0340 C             1 RES     \\n     365 H           18.9000     0.7000     0.0340 H             1 RES     \\n     366 H           21.1000     0.7000     0.0340 H             1 RES     \\n     367 C           20.0000    -0.7000     0.0340 C             1 RES     \\n     368 H           18.9000    -0.7000     0.0340 H             1 RES     \\n     369 H           21.1000    -0.7000     0.0340 H             1 RES     \\n     370 C           20.0000    -2.1000     0.0340 C             1 RES     \\n     371 H           18.9000    -2.1000     0.0340 H             1 RES     \\n     372 H           21.1000    -2.1000     0.0340 H             1 RES     \\n     373 C           20.0000     3.5000     0.0340 C             1 RES     \\n     374 H           21.0700     3.5000     0.0340 H             1 RES     \\n     375 H           19.6430     4.2690     0.6870 H             1 RES     \\n     376 H           19.6430     3.6810    -0.9590 H             1 RES     \\n     377 C           20.0000    -3.5000     0.0340 C             1 RES     \\n     378 H           18.9300    -3.5000     0.0340 H             1 RES     \\n     379 H           20.3570    -4.2690     0.6870 H             1 RES     \\n     380 H           20.3570    -3.6810    -0.9590 H             1 RES     \\n     381 C           20.0000     2.1000    10.0340 C             1 RES     \\n     382 H           18.9000     2.1000    10.0340 H             1 RES     \\n     383 H           21.1000     2.1000    10.0340 H             1 RES     \\n     384 C           20.0000     0.7000    10.0340 C             1 RES     \\n     385 H           18.9000     0.7000    10.0340 H             1 RES     \\n     386 H           21.1000     0.7000    10.0340 H             1 RES     \\n     387 C           20.0000    -0.7000    10.0340 C             1 RES     \\n     388 H           18.9000    -0.7000    10.0340 H             1 RES     \\n     389 H           21.1000    -0.7000    10.0340 H             1 RES     \\n     390 C           20.0000    -2.1000    10.0340 C             1 RES     \\n     391 H           18.9000    -2.1000    10.0340 H             1 RES     \\n     392 H           21.1000    -2.1000    10.0340 H             1 RES     \\n     393 C           20.0000     3.5000    10.0340 C             1 RES     \\n     394 H           21.0700     3.5000    10.0340 H             1 RES     \\n     395 H           19.6430     4.2690    10.6870 H             1 RES     \\n     396 H           19.6430     3.6810     9.0410 H             1 RES     \\n     397 C           20.0000    -3.5000    10.0340 C             1 RES     \\n     398 H           18.9300    -3.5000    10.0340 H             1 RES     \\n     399 H           20.3570    -4.2690    10.6870 H             1 RES     \\n     400 H           20.3570    -3.6810     9.0410 H             1 RES     \\n     401 C           20.0000     2.1000    20.0340 C             1 RES     \\n     402 H           18.9000     2.1000    20.0340 H             1 RES     \\n     403 H           21.1000     2.1000    20.0340 H             1 RES     \\n     404 C           20.0000     0.7000    20.0340 C             1 RES     \\n     405 H           18.9000     0.7000    20.0340 H             1 RES     \\n     406 H           21.1000     0.7000    20.0340 H             1 RES     \\n     407 C           20.0000    -0.7000    20.0340 C             1 RES     \\n     408 H           18.9000    -0.7000    20.0340 H             1 RES     \\n     409 H           21.1000    -0.7000    20.0340 H             1 RES     \\n     410 C           20.0000    -2.1000    20.0340 C             1 RES     \\n     411 H           18.9000    -2.1000    20.0340 H             1 RES     \\n     412 H           21.1000    -2.1000    20.0340 H             1 RES     \\n     413 C           20.0000     3.5000    20.0340 C             1 RES     \\n     414 H           21.0700     3.5000    20.0340 H             1 RES     \\n     415 H           19.6430     4.2690    20.6870 H             1 RES     \\n     416 H           19.6430     3.6810    19.0410 H             1 RES     \\n     417 C           20.0000    -3.5000    20.0340 C             1 RES     \\n     418 H           18.9300    -3.5000    20.0340 H             1 RES     \\n     419 H           20.3570    -4.2690    20.6870 H             1 RES     \\n     420 H           20.3570    -3.6810    19.0410 H             1 RES     \\n     421 C           20.0000    17.1000     0.0340 C             1 RES     \\n     422 H           18.9000    17.1000     0.0340 H             1 RES     \\n     423 H           21.1000    17.1000     0.0340 H             1 RES     \\n     424 C           20.0000    15.7000     0.0340 C             1 RES     \\n     425 H           18.9000    15.7000     0.0340 H             1 RES     \\n     426 H           21.1000    15.7000     0.0340 H             1 RES     \\n     427 C           20.0000    14.3000     0.0340 C             1 RES     \\n     428 H           18.9000    14.3000     0.0340 H             1 RES     \\n     429 H           21.1000    14.3000     0.0340 H             1 RES     \\n     430 C           20.0000    12.9000     0.0340 C             1 RES     \\n     431 H           18.9000    12.9000     0.0340 H             1 RES     \\n     432 H           21.1000    12.9000     0.0340 H             1 RES     \\n     433 C           20.0000    18.5000     0.0340 C             1 RES     \\n     434 H           21.0700    18.5000     0.0340 H             1 RES     \\n     435 H           19.6430    19.2690     0.6870 H             1 RES     \\n     436 H           19.6430    18.6810    -0.9590 H             1 RES     \\n     437 C           20.0000    11.5000     0.0340 C             1 RES     \\n     438 H           18.9300    11.5000     0.0340 H             1 RES     \\n     439 H           20.3570    10.7310     0.6870 H             1 RES     \\n     440 H           20.3570    11.3190    -0.9590 H             1 RES     \\n     441 C           20.0000    17.1000    10.0340 C             1 RES     \\n     442 H           18.9000    17.1000    10.0340 H             1 RES     \\n     443 H           21.1000    17.1000    10.0340 H             1 RES     \\n     444 C           20.0000    15.7000    10.0340 C             1 RES     \\n     445 H           18.9000    15.7000    10.0340 H             1 RES     \\n     446 H           21.1000    15.7000    10.0340 H             1 RES     \\n     447 C           20.0000    14.3000    10.0340 C             1 RES     \\n     448 H           18.9000    14.3000    10.0340 H             1 RES     \\n     449 H           21.1000    14.3000    10.0340 H             1 RES     \\n     450 C           20.0000    12.9000    10.0340 C             1 RES     \\n     451 H           18.9000    12.9000    10.0340 H             1 RES     \\n     452 H           21.1000    12.9000    10.0340 H             1 RES     \\n     453 C           20.0000    18.5000    10.0340 C             1 RES     \\n     454 H           21.0700    18.5000    10.0340 H             1 RES     \\n     455 H           19.6430    19.2690    10.6870 H             1 RES     \\n     456 H           19.6430    18.6810     9.0410 H             1 RES     \\n     457 C           20.0000    11.5000    10.0340 C             1 RES     \\n     458 H           18.9300    11.5000    10.0340 H             1 RES     \\n     459 H           20.3570    10.7310    10.6870 H             1 RES     \\n     460 H           20.3570    11.3190     9.0410 H             1 RES     \\n     461 C           20.0000    17.1000    20.0340 C             1 RES     \\n     462 H           18.9000    17.1000    20.0340 H             1 RES     \\n     463 H           21.1000    17.1000    20.0340 H             1 RES     \\n     464 C           20.0000    15.7000    20.0340 C             1 RES     \\n     465 H           18.9000    15.7000    20.0340 H             1 RES     \\n     466 H           21.1000    15.7000    20.0340 H             1 RES     \\n     467 C           20.0000    14.3000    20.0340 C             1 RES     \\n     468 H           18.9000    14.3000    20.0340 H             1 RES     \\n     469 H           21.1000    14.3000    20.0340 H             1 RES     \\n     470 C           20.0000    12.9000    20.0340 C             1 RES     \\n     471 H           18.9000    12.9000    20.0340 H             1 RES     \\n     472 H           21.1000    12.9000    20.0340 H             1 RES     \\n     473 C           20.0000    18.5000    20.0340 C             1 RES     \\n     474 H           21.0700    18.5000    20.0340 H             1 RES     \\n     475 H           19.6430    19.2690    20.6870 H             1 RES     \\n     476 H           19.6430    18.6810    19.0410 H             1 RES     \\n     477 C           20.0000    11.5000    20.0340 C             1 RES     \\n     478 H           18.9300    11.5000    20.0340 H             1 RES     \\n     479 H           20.3570    10.7310    20.6870 H             1 RES     \\n     480 H           20.3570    11.3190    19.0410 H             1 RES     \\n     481 C           20.0000    32.1000     0.0340 C             1 RES     \\n     482 H           18.9000    32.1000     0.0340 H             1 RES     \\n     483 H           21.1000    32.1000     0.0340 H             1 RES     \\n     484 C           20.0000    30.7000     0.0340 C             1 RES     \\n     485 H           18.9000    30.7000     0.0340 H             1 RES     \\n     486 H           21.1000    30.7000     0.0340 H             1 RES     \\n     487 C           20.0000    29.3000     0.0340 C             1 RES     \\n     488 H           18.9000    29.3000     0.0340 H             1 RES     \\n     489 H           21.1000    29.3000     0.0340 H             1 RES     \\n     490 C           20.0000    27.9000     0.0340 C             1 RES     \\n     491 H           18.9000    27.9000     0.0340 H             1 RES     \\n     492 H           21.1000    27.9000     0.0340 H             1 RES     \\n     493 C           20.0000    33.5000     0.0340 C             1 RES     \\n     494 H           21.0700    33.5000     0.0340 H             1 RES     \\n     495 H           19.6430    34.2690     0.6870 H             1 RES     \\n     496 H           19.6430    33.6810    -0.9590 H             1 RES     \\n     497 C           20.0000    26.5000     0.0340 C             1 RES     \\n     498 H           18.9300    26.5000     0.0340 H             1 RES     \\n     499 H           20.3570    25.7310     0.6870 H             1 RES     \\n     500 H           20.3570    26.3190    -0.9590 H             1 RES     \\n     501 C           20.0000    32.1000    10.0340 C             1 RES     \\n     502 H           18.9000    32.1000    10.0340 H             1 RES     \\n     503 H           21.1000    32.1000    10.0340 H             1 RES     \\n     504 C           20.0000    30.7000    10.0340 C             1 RES     \\n     505 H           18.9000    30.7000    10.0340 H             1 RES     \\n     506 H           21.1000    30.7000    10.0340 H             1 RES     \\n     507 C           20.0000    29.3000    10.0340 C             1 RES     \\n     508 H           18.9000    29.3000    10.0340 H             1 RES     \\n     509 H           21.1000    29.3000    10.0340 H             1 RES     \\n     510 C           20.0000    27.9000    10.0340 C             1 RES     \\n     511 H           18.9000    27.9000    10.0340 H             1 RES     \\n     512 H           21.1000    27.9000    10.0340 H             1 RES     \\n     513 C           20.0000    33.5000    10.0340 C             1 RES     \\n     514 H           21.0700    33.5000    10.0340 H             1 RES     \\n     515 H           19.6430    34.2690    10.6870 H             1 RES     \\n     516 H           19.6430    33.6810     9.0410 H             1 RES     \\n     517 C           20.0000    26.5000    10.0340 C             1 RES     \\n     518 H           18.9300    26.5000    10.0340 H             1 RES     \\n     519 H           20.3570    25.7310    10.6870 H             1 RES     \\n     520 H           20.3570    26.3190     9.0410 H             1 RES     \\n     521 C           20.0000    32.1000    20.0340 C             1 RES     \\n     522 H           18.9000    32.1000    20.0340 H             1 RES     \\n     523 H           21.1000    32.1000    20.0340 H             1 RES     \\n     524 C           20.0000    30.7000    20.0340 C             1 RES     \\n     525 H           18.9000    30.7000    20.0340 H             1 RES     \\n     526 H           21.1000    30.7000    20.0340 H             1 RES     \\n     527 C           20.0000    29.3000    20.0340 C             1 RES     \\n     528 H           18.9000    29.3000    20.0340 H             1 RES     \\n     529 H           21.1000    29.3000    20.0340 H             1 RES     \\n     530 C           20.0000    27.9000    20.0340 C             1 RES     \\n     531 H           18.9000    27.9000    20.0340 H             1 RES     \\n     532 H           21.1000    27.9000    20.0340 H             1 RES     \\n     533 C           20.0000    33.5000    20.0340 C             1 RES     \\n     534 H           21.0700    33.5000    20.0340 H             1 RES     \\n     535 H           19.6430    34.2690    20.6870 H             1 RES     \\n     536 H           19.6430    33.6810    19.0410 H             1 RES     \\n     537 C           20.0000    26.5000    20.0340 C             1 RES     \\n     538 H           18.9300    26.5000    20.0340 H             1 RES     \\n     539 H           20.3570    25.7310    20.6870 H             1 RES     \\n     540 H           20.3570    26.3190    19.0410 H             1 RES     \\n@<TRIPOS>BOND\\n       1        1        2 1\\n       2        3        1 1\\n       3        4        1 1\\n       4       13        1 1\\n       5        5        4 1\\n       6        6        4 1\\n       7        7        4 1\\n       8       14       13 1\\n       9       15       13 1\\n      10       16       13 1\\n      11        8        7 1\\n      12        9        7 1\\n      13       10        7 1\\n      14       11       10 1\\n      15       12       10 1\\n      16       17       10 1\\n      17       18       17 1\\n      18       19       17 1\\n      19       20       17 1\\n      20       21       22 1\\n      21       23       21 1\\n      22       24       21 1\\n      23       33       21 1\\n      24       25       24 1\\n      25       26       24 1\\n      26       27       24 1\\n      27       34       33 1\\n      28       35       33 1\\n      29       36       33 1\\n      30       28       27 1\\n      31       29       27 1\\n      32       30       27 1\\n      33       31       30 1\\n      34       32       30 1\\n      35       37       30 1\\n      36       38       37 1\\n      37       39       37 1\\n      38       40       37 1\\n      39       41       42 1\\n      40       43       41 1\\n      41       44       41 1\\n      42       53       41 1\\n      43       45       44 1\\n      44       46       44 1\\n      45       47       44 1\\n      46       54       53 1\\n      47       55       53 1\\n      48       56       53 1\\n      49       48       47 1\\n      50       49       47 1\\n      51       50       47 1\\n      52       51       50 1\\n      53       52       50 1\\n      54       57       50 1\\n      55       58       57 1\\n      56       59       57 1\\n      57       60       57 1\\n      58       61       62 1\\n      59       63       61 1\\n      60       64       61 1\\n      61       73       61 1\\n      62       65       64 1\\n      63       66       64 1\\n      64       67       64 1\\n      65       74       73 1\\n      66       75       73 1\\n      67       76       73 1\\n      68       68       67 1\\n      69       69       67 1\\n      70       70       67 1\\n      71       71       70 1\\n      72       72       70 1\\n      73       77       70 1\\n      74       78       77 1\\n      75       79       77 1\\n      76       80       77 1\\n      77       81       82 1\\n      78       83       81 1\\n      79       84       81 1\\n      80       93       81 1\\n      81       85       84 1\\n      82       86       84 1\\n      83       87       84 1\\n      84       94       93 1\\n      85       95       93 1\\n      86       96       93 1\\n      87       88       87 1\\n      88       89       87 1\\n      89       90       87 1\\n      90       91       90 1\\n      91       92       90 1\\n      92       97       90 1\\n      93       98       97 1\\n      94       99       97 1\\n      95      100       97 1\\n      96      101      102 1\\n      97      103      101 1\\n      98      104      101 1\\n      99      113      101 1\\n     100      105      104 1\\n     101      106      104 1\\n     102      107      104 1\\n     103      114      113 1\\n     104      115      113 1\\n     105      116      113 1\\n     106      108      107 1\\n     107      109      107 1\\n     108      110      107 1\\n     109      111      110 1\\n     110      112      110 1\\n     111      117      110 1\\n     112      118      117 1\\n     113      119      117 1\\n     114      120      117 1\\n     115      121      122 1\\n     116      123      121 1\\n     117      124      121 1\\n     118      133      121 1\\n     119      125      124 1\\n     120      126      124 1\\n     121      127      124 1\\n     122      134      133 1\\n     123      135      133 1\\n     124      136      133 1\\n     125      128      127 1\\n     126      129      127 1\\n     127      130      127 1\\n     128      131      130 1\\n     129      132      130 1\\n     130      137      130 1\\n     131      138      137 1\\n     132      139      137 1\\n     133      140      137 1\\n     134      141      142 1\\n     135      143      141 1\\n     136      144      141 1\\n     137      153      141 1\\n     138      145      144 1\\n     139      146      144 1\\n     140      147      144 1\\n     141      154      153 1\\n     142      155      153 1\\n     143      156      153 1\\n     144      148      147 1\\n     145      149      147 1\\n     146      150      147 1\\n     147      151      150 1\\n     148      152      150 1\\n     149      157      150 1\\n     150      158      157 1\\n     151      159      157 1\\n     152      160      157 1\\n     153      161      162 1\\n     154      163      161 1\\n     155      164      161 1\\n     156      173      161 1\\n     157      165      164 1\\n     158      166      164 1\\n     159      167      164 1\\n     160      174      173 1\\n     161      175      173 1\\n     162      176      173 1\\n     163      168      167 1\\n     164      169      167 1\\n     165      170      167 1\\n     166      171      170 1\\n     167      172      170 1\\n     168      177      170 1\\n     169      178      177 1\\n     170      179      177 1\\n     171      180      177 1\\n     172      181      182 1\\n     173      183      181 1\\n     174      184      181 1\\n     175      193      181 1\\n     176      185      184 1\\n     177      186      184 1\\n     178      187      184 1\\n     179      194      193 1\\n     180      195      193 1\\n     181      196      193 1\\n     182      188      187 1\\n     183      189      187 1\\n     184      190      187 1\\n     185      191      190 1\\n     186      192      190 1\\n     187      197      190 1\\n     188      198      197 1\\n     189      199      197 1\\n     190      200      197 1\\n     191      201      202 1\\n     192      203      201 1\\n     193      204      201 1\\n     194      213      201 1\\n     195      205      204 1\\n     196      206      204 1\\n     197      207      204 1\\n     198      214      213 1\\n     199      215      213 1\\n     200      216      213 1\\n     201      208      207 1\\n     202      209      207 1\\n     203      210      207 1\\n     204      211      210 1\\n     205      212      210 1\\n     206      217      210 1\\n     207      218      217 1\\n     208      219      217 1\\n     209      220      217 1\\n     210      221      222 1\\n     211      223      221 1\\n     212      224      221 1\\n     213      233      221 1\\n     214      225      224 1\\n     215      226      224 1\\n     216      227      224 1\\n     217      234      233 1\\n     218      235      233 1\\n     219      236      233 1\\n     220      228      227 1\\n     221      229      227 1\\n     222      230      227 1\\n     223      231      230 1\\n     224      232      230 1\\n     225      237      230 1\\n     226      238      237 1\\n     227      239      237 1\\n     228      240      237 1\\n     229      241      242 1\\n     230      243      241 1\\n     231      244      241 1\\n     232      253      241 1\\n     233      245      244 1\\n     234      246      244 1\\n     235      247      244 1\\n     236      254      253 1\\n     237      255      253 1\\n     238      256      253 1\\n     239      248      247 1\\n     240      249      247 1\\n     241      250      247 1\\n     242      251      250 1\\n     243      252      250 1\\n     244      257      250 1\\n     245      258      257 1\\n     246      259      257 1\\n     247      260      257 1\\n     248      261      262 1\\n     249      263      261 1\\n     250      264      261 1\\n     251      273      261 1\\n     252      265      264 1\\n     253      266      264 1\\n     254      267      264 1\\n     255      274      273 1\\n     256      275      273 1\\n     257      276      273 1\\n     258      268      267 1\\n     259      269      267 1\\n     260      270      267 1\\n     261      271      270 1\\n     262      272      270 1\\n     263      277      270 1\\n     264      278      277 1\\n     265      279      277 1\\n     266      280      277 1\\n     267      281      282 1\\n     268      283      281 1\\n     269      284      281 1\\n     270      293      281 1\\n     271      285      284 1\\n     272      286      284 1\\n     273      287      284 1\\n     274      294      293 1\\n     275      295      293 1\\n     276      296      293 1\\n     277      288      287 1\\n     278      289      287 1\\n     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327      324 1\\n     312      334      333 1\\n     313      335      333 1\\n     314      336      333 1\\n     315      328      327 1\\n     316      329      327 1\\n     317      330      327 1\\n     318      331      330 1\\n     319      332      330 1\\n     320      337      330 1\\n     321      338      337 1\\n     322      339      337 1\\n     323      340      337 1\\n     324      341      342 1\\n     325      343      341 1\\n     326      344      341 1\\n     327      353      341 1\\n     328      345      344 1\\n     329      346      344 1\\n     330      347      344 1\\n     331      354      353 1\\n     332      355      353 1\\n     333      356      353 1\\n     334      348      347 1\\n     335      349      347 1\\n     336      350      347 1\\n     337      351      350 1\\n     338      352      350 1\\n     339      357      350 1\\n     340      358      357 1\\n     341      359      357 1\\n     342      360      357 1\\n     343      361      362 1\\n     344      363      361 1\\n     345      364      361 1\\n     346      373      361 1\\n     347      365      364 1\\n     348      366      364 1\\n     349      367      364 1\\n     350      374      373 1\\n     351      375      373 1\\n     352      376      373 1\\n     353      368      367 1\\n     354      369      367 1\\n     355      370      367 1\\n     356      371      370 1\\n     357      372      370 1\\n     358      377      370 1\\n     359      378      377 1\\n     360      379      377 1\\n     361      380      377 1\\n     362      381      382 1\\n     363      383      381 1\\n     364      384      381 1\\n     365      393      381 1\\n     366      385      384 1\\n     367      386      384 1\\n     368      387      384 1\\n     369      394      393 1\\n     370      395      393 1\\n     371      396      393 1\\n     372      388      387 1\\n     373      389      387 1\\n     374      390      387 1\\n     375      391      390 1\\n     376      392      390 1\\n     377      397      390 1\\n     378      398      397 1\\n     379      399      397 1\\n     380      400      397 1\\n     381      401      402 1\\n     382      403      401 1\\n     383      404      401 1\\n     384      413      401 1\\n     385      405      404 1\\n     386      406      404 1\\n     387      407      404 1\\n     388      414      413 1\\n     389      415      413 1\\n     390      416      413 1\\n     391      408      407 1\\n     392      409      407 1\\n     393      410      407 1\\n     394      411      410 1\\n     395      412      410 1\\n     396      417      410 1\\n     397      418      417 1\\n     398      419      417 1\\n     399      420      417 1\\n     400      421      422 1\\n     401      423      421 1\\n     402      424      421 1\\n     403      433      421 1\\n     404      425      424 1\\n     405      426      424 1\\n     406      427      424 1\\n     407      434      433 1\\n     408      435      433 1\\n     409      436      433 1\\n     410      428      427 1\\n     411      429      427 1\\n     412      430      427 1\\n     413      431      430 1\\n     414      432      430 1\\n     415      437      430 1\\n     416      438      437 1\\n     417      439      437 1\\n     418      440      437 1\\n     419      441      442 1\\n     420      443      441 1\\n     421      444      441 1\\n     422      453      441 1\\n     423      445      444 1\\n     424      446      444 1\\n     425      447      444 1\\n     426      454      453 1\\n     427      455      453 1\\n     428      456      453 1\\n     429      448      447 1\\n     430      449      447 1\\n     431      450      447 1\\n     432      451      450 1\\n     433      452      450 1\\n     434      457      450 1\\n     435      458      457 1\\n     436      459      457 1\\n     437      460      457 1\\n     438      461      462 1\\n     439      463      461 1\\n     440      464      461 1\\n     441      473      461 1\\n     442      465      464 1\\n     443      466      464 1\\n     444      467      464 1\\n     445      474      473 1\\n     446      475      473 1\\n     447      476      473 1\\n     448      468      467 1\\n     449      469      467 1\\n     450      470      467 1\\n     451      471      470 1\\n     452      472      470 1\\n     453      477      470 1\\n     454      478      477 1\\n     455      479      477 1\\n     456      480      477 1\\n     457      481      482 1\\n     458      483      481 1\\n     459      484      481 1\\n     460      493      481 1\\n     461      485      484 1\\n     462      486      484 1\\n     463      487      484 1\\n     464      494      493 1\\n     465      495      493 1\\n     466      496      493 1\\n     467      488      487 1\\n     468      489      487 1\\n     469      490      487 1\\n     470      491      490 1\\n     471      492      490 1\\n     472      497      490 1\\n     473      498      497 1\\n     474      499      497 1\\n     475      500      497 1\\n     476      501      502 1\\n     477      503      501 1\\n     478      504      501 1\\n     479      513      501 1\\n     480      505      504 1\\n     481      506      504 1\\n     482      507      504 1\\n     483      514      513 1\\n     484      515      513 1\\n     485      516      513 1\\n     486      508      507 1\\n     487      509      507 1\\n     488      510      507 1\\n     489      511      510 1\\n     490      512      510 1\\n     491      517      510 1\\n     492      518      517 1\\n     493      519      517 1\\n     494      520      517 1\\n     495      521      522 1\\n     496      523      521 1\\n     497      524      521 1\\n     498      533      521 1\\n     499      525      524 1\\n     500      526      524 1\\n     501      527      524 1\\n     502      534      533 1\\n     503      535      533 1\\n     504      536      533 1\\n     505      528      527 1\\n     506      529      527 1\\n     507      530      527 1\\n     508      531      530 1\\n     509      532      530 1\\n     510      537      530 1\\n     511      538      537 1\\n     512      539      537 1\\n     513      540      537 1\\n@<TRIPOS>SUBSTRUCTURE\\n       1 RES             1 RESIDUE    0 **** ROOT      0\\n\",\"mol2\");\n",
       "\tviewer_1623442346923315.setStyle({\"stick\": {\"radius\": 0.2, \"color\": \"grey\"}, \"sphere\": {\"scale\": 0.3, \"colorscheme\": {}}});\n",
       "\tviewer_1623442346923315.zoomTo();\n",
       "viewer_1623442346923315.render();\n",
       "});\n",
       "</script>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "text/plain": [
       "<py3Dmol.view at 0x7feda7f89cd0>"
      ]
     },
     "execution_count": 4,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "box_of_hexanes = mb.Compound()\n",
    "\n",
    "grid3d = mb.Grid3DPattern(3, 3, 3)\n",
    "\n",
    "#the pattern is defined from 0 to 1\n",
    "#thus we will scale it by 3.0 to be the same as above\n",
    "grid3d.scale(3.0)\n",
    "for position in grid3d:\n",
    "    temp_hexane = mb.clone(hexane)\n",
    "    #scale up the spacing in the y direction\n",
    "    position[1] = position[1]*1.5\n",
    "    temp_hexane.translate_to(position)\n",
    "    box_of_hexanes.add(temp_hexane)\n",
    "\n",
    "box_of_hexanes.visualize()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "We can also use the spin command to provide a uniform tilt to the molecules or a random orientation for each molecule.  "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "application/3dmoljs_load.v0": "<div id=\"3dmolviewer_1623442347513762\"  style=\"position: relative; width: 640px; height: 480px\">\n        <p id=\"3dmolwarning_1623442347513762\" 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    var tag = document.createElement('script');\n    tag.src = uri;\n    tag.async = true;\n    tag.onload = () => {\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://3dmol.org/build/3Dmol.js');\n}\n\nvar viewer_1623442347513762 = null;\nvar warn = document.getElementById(\"3dmolwarning_1623442347513762\");\nif(warn) {\n    warn.parentNode.removeChild(warn);\n}\n$3Dmolpromise.then(function() {\nviewer_1623442347513762 = $3Dmol.createViewer($(\"#3dmolviewer_1623442347513762\"),{backgroundColor:\"white\"});\nviewer_1623442347513762.zoomTo();\n\tviewer_1623442347513762.addModel(\"@<TRIPOS>MOLECULE\\nRES\\n320 304 1 0 1\\nSMALL\\nNO_CHARGES\\n@<TRIPOS>CRYSIN\\n   22.2000    12.7659    25.2559    90.0000    90.0000    90.0000  1  1\\n@<TRIPOS>ATOM\\n       1 C            0.0000     1.8266     1.0366 C             1 RES     \\n       2 H           -1.1000     1.8266     1.0366 H             1 RES     \\n       3 H            1.1000     1.8266     1.0366 H             1 RES     \\n       4 C            0.0000     0.5980     0.3654 C             1 RES     \\n       5 H           -1.1000     0.5980     0.3654 H             1 RES     \\n       6 H            1.1000     0.5980     0.3654 H             1 RES     \\n       7 C            0.0000    -0.6306    -0.3058 C             1 RES     \\n       8 H           -1.1000    -0.6306    -0.3058 H             1 RES     \\n       9 H            1.1000    -0.6306    -0.3058 H             1 RES     \\n      10 C            0.0000    -1.8592    -0.9770 C             1 RES     \\n      11 H           -1.1000    -1.8592    -0.9770 H             1 RES     \\n      12 H            1.1000    -1.8592    -0.9770 H             1 RES     \\n      13 C            0.0000     3.0552     1.7078 C             1 RES     \\n      14 H            1.0700     3.0552     1.7078 H             1 RES     \\n      15 H           -0.3570     3.4170     2.6496 H             1 RES     \\n      16 H           -0.3570     3.6902     0.9232 H             1 RES     \\n      17 C           -0.0000    -3.0878    -1.6482 C             1 RES     \\n      18 H           -1.0700    -3.0878    -1.6482 H             1 RES     \\n      19 H            0.3570    -4.0758    -1.4438 H             1 RES     \\n      20 H            0.3570    -2.7706    -2.6064 H             1 RES     \\n      21 C            0.0000     1.8266     6.0366 C             1 RES     \\n      22 H           -1.1000     1.8266     6.0366 H             1 RES     \\n      23 H            1.1000     1.8266     6.0366 H             1 RES     \\n      24 C            0.0000     0.5980     5.3654 C             1 RES     \\n      25 H           -1.1000     0.5980     5.3654 H             1 RES     \\n      26 H            1.1000     0.5980     5.3654 H             1 RES     \\n      27 C            0.0000    -0.6306     4.6942 C             1 RES     \\n      28 H           -1.1000    -0.6306     4.6942 H             1 RES     \\n      29 H            1.1000    -0.6306     4.6942 H             1 RES     \\n      30 C            0.0000    -1.8592     4.0230 C             1 RES     \\n      31 H           -1.1000    -1.8592     4.0230 H             1 RES     \\n      32 H            1.1000    -1.8592     4.0230 H             1 RES     \\n      33 C            0.0000     3.0552     6.7078 C             1 RES     \\n      34 H            1.0700     3.0552     6.7078 H             1 RES     \\n      35 H           -0.3570     3.4170     7.6496 H             1 RES     \\n      36 H           -0.3570     3.6902     5.9232 H             1 RES     \\n      37 C           -0.0000    -3.0878     3.3518 C             1 RES     \\n      38 H           -1.0700    -3.0878     3.3518 H             1 RES     \\n      39 H            0.3570    -4.0758     3.5562 H             1 RES     \\n      40 H            0.3570    -2.7706     2.3936 H             1 RES     \\n      41 C            0.0000     1.8266    11.0366 C             1 RES     \\n      42 H           -1.1000     1.8266    11.0366 H             1 RES     \\n      43 H            1.1000     1.8266    11.0366 H             1 RES     \\n      44 C            0.0000     0.5980    10.3654 C             1 RES     \\n      45 H           -1.1000     0.5980    10.3654 H             1 RES     \\n      46 H            1.1000     0.5980    10.3654 H             1 RES     \\n      47 C            0.0000    -0.6306     9.6942 C             1 RES     \\n      48 H           -1.1000    -0.6306     9.6942 H             1 RES     \\n      49 H            1.1000    -0.6306     9.6942 H             1 RES     \\n      50 C            0.0000    -1.8592     9.0230 C             1 RES     \\n      51 H           -1.1000    -1.8592     9.0230 H             1 RES     \\n      52 H            1.1000    -1.8592     9.0230 H             1 RES     \\n      53 C            0.0000     3.0552    11.7078 C             1 RES     \\n      54 H            1.0700     3.0552    11.7078 H             1 RES     \\n      55 H           -0.3570     3.4170    12.6496 H             1 RES     \\n      56 H           -0.3570     3.6902    10.9232 H             1 RES     \\n      57 C           -0.0000    -3.0878     8.3518 C             1 RES     \\n      58 H           -1.0700    -3.0878     8.3518 H             1 RES     \\n      59 H            0.3570    -4.0758     8.5562 H             1 RES     \\n      60 H            0.3570    -2.7706     7.3936 H             1 RES     \\n      61 C            0.0000     1.8266    16.0366 C             1 RES     \\n      62 H           -1.1000     1.8266    16.0366 H             1 RES     \\n      63 H            1.1000     1.8266    16.0366 H             1 RES     \\n      64 C            0.0000     0.5980    15.3654 C             1 RES     \\n      65 H           -1.1000     0.5980    15.3654 H             1 RES     \\n      66 H            1.1000     0.5980    15.3654 H             1 RES     \\n      67 C            0.0000    -0.6306    14.6942 C             1 RES     \\n      68 H           -1.1000    -0.6306    14.6942 H             1 RES     \\n      69 H            1.1000    -0.6306    14.6942 H             1 RES     \\n      70 C            0.0000    -1.8592    14.0230 C             1 RES     \\n      71 H           -1.1000    -1.8592    14.0230 H             1 RES     \\n      72 H            1.1000    -1.8592    14.0230 H             1 RES     \\n      73 C            0.0000     3.0552    16.7078 C             1 RES     \\n      74 H            1.0700     3.0552    16.7078 H             1 RES     \\n      75 H           -0.3570     3.4170    17.6496 H             1 RES     \\n      76 H           -0.3570     3.6902    15.9232 H             1 RES     \\n      77 C           -0.0000    -3.0878    13.3518 C             1 RES     \\n      78 H           -1.0700    -3.0878    13.3518 H             1 RES     \\n      79 H            0.3570    -4.0758    13.5562 H             1 RES     \\n      80 H            0.3570    -2.7706    12.3936 H             1 RES     \\n      81 C            5.0000     1.8266     1.0366 C             1 RES     \\n      82 H            3.9000     1.8266     1.0366 H             1 RES     \\n      83 H            6.1000     1.8266     1.0366 H             1 RES     \\n      84 C            5.0000     0.5980     0.3654 C             1 RES     \\n      85 H            3.9000     0.5980     0.3654 H             1 RES     \\n      86 H            6.1000     0.5980     0.3654 H             1 RES     \\n      87 C            5.0000    -0.6306    -0.3058 C             1 RES     \\n      88 H            3.9000    -0.6306    -0.3058 H             1 RES     \\n      89 H            6.1000    -0.6306    -0.3058 H             1 RES     \\n      90 C            5.0000    -1.8592    -0.9770 C             1 RES     \\n      91 H            3.9000    -1.8592    -0.9770 H             1 RES     \\n      92 H            6.1000    -1.8592    -0.9770 H             1 RES     \\n      93 C            5.0000     3.0552     1.7078 C             1 RES     \\n      94 H            6.0700     3.0552     1.7078 H             1 RES     \\n      95 H            4.6430     3.4170     2.6496 H             1 RES     \\n      96 H            4.6430     3.6902     0.9232 H             1 RES     \\n      97 C            5.0000    -3.0878    -1.6482 C             1 RES     \\n      98 H            3.9300    -3.0878    -1.6482 H             1 RES     \\n      99 H            5.3570    -4.0758    -1.4438 H             1 RES     \\n     100 H            5.3570    -2.7706    -2.6064 H             1 RES     \\n     101 C            5.0000     1.8266     6.0366 C             1 RES     \\n     102 H            3.9000     1.8266     6.0366 H             1 RES     \\n     103 H            6.1000     1.8266     6.0366 H             1 RES     \\n     104 C            5.0000     0.5980     5.3654 C             1 RES     \\n     105 H            3.9000     0.5980     5.3654 H             1 RES     \\n     106 H            6.1000     0.5980     5.3654 H             1 RES     \\n     107 C            5.0000    -0.6306     4.6942 C             1 RES     \\n     108 H            3.9000    -0.6306     4.6942 H             1 RES     \\n     109 H            6.1000    -0.6306     4.6942 H             1 RES     \\n     110 C            5.0000    -1.8592     4.0230 C             1 RES     \\n     111 H            3.9000    -1.8592     4.0230 H             1 RES     \\n     112 H            6.1000    -1.8592     4.0230 H             1 RES     \\n     113 C            5.0000     3.0552     6.7078 C             1 RES     \\n     114 H            6.0700     3.0552     6.7078 H             1 RES     \\n     115 H            4.6430     3.4170     7.6496 H             1 RES     \\n     116 H            4.6430     3.6902     5.9232 H             1 RES     \\n     117 C            5.0000    -3.0878     3.3518 C             1 RES     \\n     118 H            3.9300    -3.0878     3.3518 H             1 RES     \\n     119 H            5.3570    -4.0758     3.5562 H             1 RES     \\n     120 H            5.3570    -2.7706     2.3936 H             1 RES     \\n     121 C            5.0000     1.8266    11.0366 C             1 RES     \\n     122 H            3.9000     1.8266    11.0366 H             1 RES     \\n     123 H            6.1000     1.8266    11.0366 H             1 RES     \\n     124 C            5.0000     0.5980    10.3654 C             1 RES     \\n     125 H            3.9000     0.5980    10.3654 H             1 RES     \\n     126 H            6.1000     0.5980    10.3654 H             1 RES     \\n     127 C            5.0000    -0.6306     9.6942 C             1 RES     \\n     128 H            3.9000    -0.6306     9.6942 H             1 RES     \\n     129 H            6.1000    -0.6306     9.6942 H             1 RES     \\n     130 C            5.0000    -1.8592     9.0230 C             1 RES     \\n     131 H            3.9000    -1.8592     9.0230 H             1 RES     \\n     132 H            6.1000    -1.8592     9.0230 H             1 RES     \\n     133 C            5.0000     3.0552    11.7078 C             1 RES     \\n     134 H            6.0700     3.0552    11.7078 H             1 RES     \\n     135 H            4.6430     3.4170    12.6496 H             1 RES     \\n     136 H            4.6430     3.6902    10.9232 H             1 RES     \\n     137 C            5.0000    -3.0878     8.3518 C             1 RES     \\n     138 H            3.9300    -3.0878     8.3518 H             1 RES     \\n     139 H            5.3570    -4.0758     8.5562 H             1 RES     \\n     140 H            5.3570    -2.7706     7.3936 H             1 RES     \\n     141 C            5.0000     1.8266    16.0366 C             1 RES     \\n     142 H            3.9000     1.8266    16.0366 H             1 RES     \\n     143 H            6.1000     1.8266    16.0366 H             1 RES     \\n     144 C            5.0000     0.5980    15.3654 C             1 RES     \\n     145 H            3.9000     0.5980    15.3654 H             1 RES     \\n     146 H            6.1000     0.5980    15.3654 H             1 RES     \\n     147 C            5.0000    -0.6306    14.6942 C             1 RES     \\n     148 H            3.9000    -0.6306    14.6942 H             1 RES     \\n     149 H            6.1000    -0.6306    14.6942 H             1 RES     \\n     150 C            5.0000    -1.8592    14.0230 C             1 RES     \\n     151 H            3.9000    -1.8592    14.0230 H             1 RES     \\n     152 H            6.1000    -1.8592    14.0230 H             1 RES     \\n     153 C            5.0000     3.0552    16.7078 C             1 RES     \\n     154 H            6.0700     3.0552    16.7078 H             1 RES     \\n     155 H            4.6430     3.4170    17.6496 H             1 RES     \\n     156 H            4.6430     3.6902    15.9232 H             1 RES     \\n     157 C            5.0000    -3.0878    13.3518 C             1 RES     \\n     158 H            3.9300    -3.0878    13.3518 H             1 RES     \\n     159 H            5.3570    -4.0758    13.5562 H             1 RES     \\n     160 H            5.3570    -2.7706    12.3936 H             1 RES     \\n     161 C           10.0000     1.8266     1.0366 C             1 RES     \\n     162 H            8.9000     1.8266     1.0366 H             1 RES     \\n     163 H           11.1000     1.8266     1.0366 H             1 RES     \\n     164 C           10.0000     0.5980     0.3654 C             1 RES     \\n     165 H            8.9000     0.5980     0.3654 H             1 RES     \\n     166 H           11.1000     0.5980     0.3654 H             1 RES     \\n     167 C           10.0000    -0.6306    -0.3058 C             1 RES     \\n     168 H            8.9000    -0.6306    -0.3058 H             1 RES     \\n     169 H           11.1000    -0.6306    -0.3058 H             1 RES     \\n     170 C           10.0000    -1.8592    -0.9770 C             1 RES     \\n     171 H            8.9000    -1.8592    -0.9770 H             1 RES     \\n     172 H           11.1000    -1.8592    -0.9770 H             1 RES     \\n     173 C           10.0000     3.0552     1.7078 C             1 RES     \\n     174 H           11.0700     3.0552     1.7078 H             1 RES     \\n     175 H            9.6430     3.4170     2.6496 H             1 RES     \\n     176 H            9.6430     3.6902     0.9232 H             1 RES     \\n     177 C           10.0000    -3.0878    -1.6482 C             1 RES     \\n     178 H            8.9300    -3.0878    -1.6482 H             1 RES     \\n     179 H           10.3570    -4.0758    -1.4438 H             1 RES     \\n     180 H           10.3570    -2.7706    -2.6064 H             1 RES     \\n     181 C           10.0000     1.8266     6.0366 C             1 RES     \\n     182 H            8.9000     1.8266     6.0366 H             1 RES     \\n     183 H           11.1000     1.8266     6.0366 H             1 RES     \\n     184 C           10.0000     0.5980     5.3654 C             1 RES     \\n     185 H            8.9000     0.5980     5.3654 H             1 RES     \\n     186 H           11.1000     0.5980     5.3654 H             1 RES     \\n     187 C           10.0000    -0.6306     4.6942 C             1 RES     \\n     188 H            8.9000    -0.6306     4.6942 H             1 RES     \\n     189 H           11.1000    -0.6306     4.6942 H             1 RES     \\n     190 C           10.0000    -1.8592     4.0230 C             1 RES     \\n     191 H            8.9000    -1.8592     4.0230 H             1 RES     \\n     192 H           11.1000    -1.8592     4.0230 H             1 RES     \\n     193 C           10.0000     3.0552     6.7078 C             1 RES     \\n     194 H           11.0700     3.0552     6.7078 H             1 RES     \\n     195 H            9.6430     3.4170     7.6496 H             1 RES     \\n     196 H            9.6430     3.6902     5.9232 H             1 RES     \\n     197 C           10.0000    -3.0878     3.3518 C             1 RES     \\n     198 H            8.9300    -3.0878     3.3518 H             1 RES     \\n     199 H           10.3570    -4.0758     3.5562 H             1 RES     \\n     200 H           10.3570    -2.7706     2.3936 H             1 RES     \\n     201 C           10.0000     1.8266    11.0366 C             1 RES     \\n     202 H            8.9000     1.8266    11.0366 H             1 RES     \\n     203 H           11.1000     1.8266    11.0366 H             1 RES     \\n     204 C           10.0000     0.5980    10.3654 C             1 RES     \\n     205 H            8.9000     0.5980    10.3654 H             1 RES     \\n     206 H           11.1000     0.5980    10.3654 H             1 RES     \\n     207 C           10.0000    -0.6306     9.6942 C             1 RES     \\n     208 H            8.9000    -0.6306     9.6942 H             1 RES     \\n     209 H           11.1000    -0.6306     9.6942 H             1 RES     \\n     210 C           10.0000    -1.8592     9.0230 C             1 RES     \\n     211 H            8.9000    -1.8592     9.0230 H             1 RES     \\n     212 H           11.1000    -1.8592     9.0230 H             1 RES     \\n     213 C           10.0000     3.0552    11.7078 C             1 RES     \\n     214 H           11.0700     3.0552    11.7078 H             1 RES     \\n     215 H            9.6430     3.4170    12.6496 H             1 RES     \\n     216 H            9.6430     3.6902    10.9232 H             1 RES     \\n     217 C           10.0000    -3.0878     8.3518 C             1 RES     \\n     218 H            8.9300    -3.0878     8.3518 H             1 RES     \\n     219 H           10.3570    -4.0758     8.5562 H             1 RES     \\n     220 H           10.3570    -2.7706     7.3936 H             1 RES     \\n     221 C           10.0000     1.8266    16.0366 C             1 RES     \\n     222 H            8.9000     1.8266    16.0366 H             1 RES     \\n     223 H           11.1000     1.8266    16.0366 H             1 RES     \\n     224 C           10.0000     0.5980    15.3654 C             1 RES     \\n     225 H            8.9000     0.5980    15.3654 H             1 RES     \\n     226 H           11.1000     0.5980    15.3654 H             1 RES     \\n     227 C           10.0000    -0.6306    14.6942 C             1 RES     \\n     228 H            8.9000    -0.6306    14.6942 H             1 RES     \\n     229 H           11.1000    -0.6306    14.6942 H             1 RES     \\n     230 C           10.0000    -1.8592    14.0230 C             1 RES     \\n     231 H            8.9000    -1.8592    14.0230 H             1 RES     \\n     232 H           11.1000    -1.8592    14.0230 H             1 RES     \\n     233 C           10.0000     3.0552    16.7078 C             1 RES     \\n     234 H           11.0700     3.0552    16.7078 H             1 RES     \\n     235 H            9.6430     3.4170    17.6496 H             1 RES     \\n     236 H            9.6430     3.6902    15.9232 H             1 RES     \\n     237 C           10.0000    -3.0878    13.3518 C             1 RES     \\n     238 H            8.9300    -3.0878    13.3518 H             1 RES     \\n     239 H           10.3570    -4.0758    13.5562 H             1 RES     \\n     240 H           10.3570    -2.7706    12.3936 H             1 RES     \\n     241 C           15.0000     1.8266     1.0366 C             1 RES     \\n     242 H           13.9000     1.8266     1.0366 H             1 RES     \\n     243 H           16.1000     1.8266     1.0366 H             1 RES     \\n     244 C           15.0000     0.5980     0.3654 C             1 RES     \\n     245 H           13.9000     0.5980     0.3654 H             1 RES     \\n     246 H           16.1000     0.5980     0.3654 H             1 RES     \\n     247 C           15.0000    -0.6306    -0.3058 C             1 RES     \\n     248 H           13.9000    -0.6306    -0.3058 H             1 RES     \\n     249 H           16.1000    -0.6306    -0.3058 H             1 RES     \\n     250 C           15.0000    -1.8592    -0.9770 C             1 RES     \\n     251 H           13.9000    -1.8592    -0.9770 H             1 RES     \\n     252 H           16.1000    -1.8592    -0.9770 H             1 RES     \\n     253 C           15.0000     3.0552     1.7078 C             1 RES     \\n     254 H           16.0700     3.0552     1.7078 H             1 RES     \\n     255 H           14.6430     3.4170     2.6496 H             1 RES     \\n     256 H           14.6430     3.6902     0.9232 H             1 RES     \\n     257 C           15.0000    -3.0878    -1.6482 C             1 RES     \\n     258 H           13.9300    -3.0878    -1.6482 H             1 RES     \\n     259 H           15.3570    -4.0758    -1.4438 H             1 RES     \\n     260 H           15.3570    -2.7706    -2.6064 H             1 RES     \\n     261 C           15.0000     1.8266     6.0366 C             1 RES     \\n     262 H           13.9000     1.8266     6.0366 H             1 RES     \\n     263 H           16.1000     1.8266     6.0366 H             1 RES     \\n     264 C           15.0000     0.5980     5.3654 C             1 RES     \\n     265 H           13.9000     0.5980     5.3654 H             1 RES     \\n     266 H           16.1000     0.5980     5.3654 H             1 RES     \\n     267 C           15.0000    -0.6306     4.6942 C             1 RES     \\n     268 H           13.9000    -0.6306     4.6942 H             1 RES     \\n     269 H           16.1000    -0.6306     4.6942 H             1 RES     \\n     270 C           15.0000    -1.8592     4.0230 C             1 RES     \\n     271 H           13.9000    -1.8592     4.0230 H             1 RES     \\n     272 H           16.1000    -1.8592     4.0230 H             1 RES     \\n     273 C           15.0000     3.0552     6.7078 C             1 RES     \\n     274 H           16.0700     3.0552     6.7078 H             1 RES     \\n     275 H           14.6430     3.4170     7.6496 H             1 RES     \\n     276 H           14.6430     3.6902     5.9232 H             1 RES     \\n     277 C           15.0000    -3.0878     3.3518 C             1 RES     \\n     278 H           13.9300    -3.0878     3.3518 H             1 RES     \\n     279 H           15.3570    -4.0758     3.5562 H             1 RES     \\n     280 H           15.3570    -2.7706     2.3936 H             1 RES     \\n     281 C           15.0000     1.8266    11.0366 C             1 RES     \\n     282 H           13.9000     1.8266    11.0366 H             1 RES     \\n     283 H           16.1000     1.8266    11.0366 H             1 RES     \\n     284 C           15.0000     0.5980    10.3654 C             1 RES     \\n     285 H           13.9000     0.5980    10.3654 H             1 RES     \\n     286 H           16.1000     0.5980    10.3654 H             1 RES     \\n     287 C           15.0000    -0.6306     9.6942 C             1 RES     \\n     288 H           13.9000    -0.6306     9.6942 H             1 RES     \\n     289 H           16.1000    -0.6306     9.6942 H             1 RES     \\n     290 C           15.0000    -1.8592     9.0230 C             1 RES     \\n     291 H           13.9000    -1.8592     9.0230 H             1 RES     \\n     292 H           16.1000    -1.8592     9.0230 H             1 RES     \\n     293 C           15.0000     3.0552    11.7078 C             1 RES     \\n     294 H           16.0700     3.0552    11.7078 H             1 RES     \\n     295 H           14.6430     3.4170    12.6496 H             1 RES     \\n     296 H           14.6430     3.6902    10.9232 H             1 RES     \\n     297 C           15.0000    -3.0878     8.3518 C             1 RES     \\n     298 H           13.9300    -3.0878     8.3518 H             1 RES     \\n     299 H           15.3570    -4.0758     8.5562 H             1 RES     \\n     300 H           15.3570    -2.7706     7.3936 H             1 RES     \\n     301 C           15.0000     1.8266    16.0366 C             1 RES     \\n     302 H           13.9000     1.8266    16.0366 H             1 RES     \\n     303 H           16.1000     1.8266    16.0366 H             1 RES     \\n     304 C           15.0000     0.5980    15.3654 C             1 RES     \\n     305 H           13.9000     0.5980    15.3654 H             1 RES     \\n     306 H           16.1000     0.5980    15.3654 H             1 RES     \\n     307 C           15.0000    -0.6306    14.6942 C             1 RES     \\n     308 H           13.9000    -0.6306    14.6942 H             1 RES     \\n     309 H           16.1000    -0.6306    14.6942 H             1 RES     \\n     310 C           15.0000    -1.8592    14.0230 C             1 RES     \\n     311 H           13.9000    -1.8592    14.0230 H             1 RES     \\n     312 H           16.1000    -1.8592    14.0230 H             1 RES     \\n     313 C           15.0000     3.0552    16.7078 C             1 RES     \\n     314 H           16.0700     3.0552    16.7078 H             1 RES     \\n     315 H           14.6430     3.4170    17.6496 H             1 RES     \\n     316 H           14.6430     3.6902    15.9232 H             1 RES     \\n     317 C           15.0000    -3.0878    13.3518 C             1 RES     \\n     318 H           13.9300    -3.0878    13.3518 H             1 RES     \\n     319 H           15.3570    -4.0758    13.5562 H             1 RES     \\n     320 H           15.3570    -2.7706    12.3936 H             1 RES     \\n@<TRIPOS>BOND\\n       1        1        2 1\\n       2        3        1 1\\n       3        4        1 1\\n       4       13        1 1\\n       5        5        4 1\\n       6        6        4 1\\n       7        7        4 1\\n       8       14       13 1\\n       9       15       13 1\\n      10       16       13 1\\n      11        8        7 1\\n      12        9        7 1\\n      13       10        7 1\\n      14       11       10 1\\n      15       12       10 1\\n      16       17       10 1\\n      17       18       17 1\\n      18       19       17 1\\n      19       20       17 1\\n      20       21       22 1\\n      21       23       21 1\\n      22       24       21 1\\n      23       33       21 1\\n      24       25       24 1\\n      25       26       24 1\\n      26       27       24 1\\n      27       34       33 1\\n      28       35       33 1\\n      29       36       33 1\\n      30       28       27 1\\n      31       29       27 1\\n      32       30       27 1\\n      33       31       30 1\\n      34       32       30 1\\n      35       37       30 1\\n      36       38       37 1\\n      37       39       37 1\\n      38       40       37 1\\n      39       41       42 1\\n      40       43       41 1\\n      41       44       41 1\\n      42       53       41 1\\n      43       45       44 1\\n      44       46       44 1\\n      45       47       44 1\\n      46       54       53 1\\n      47       55       53 1\\n      48       56       53 1\\n      49       48       47 1\\n      50       49       47 1\\n      51       50       47 1\\n      52       51       50 1\\n      53       52       50 1\\n      54       57       50 1\\n     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124 1\\n     120      126      124 1\\n     121      127      124 1\\n     122      134      133 1\\n     123      135      133 1\\n     124      136      133 1\\n     125      128      127 1\\n     126      129      127 1\\n     127      130      127 1\\n     128      131      130 1\\n     129      132      130 1\\n     130      137      130 1\\n     131      138      137 1\\n     132      139      137 1\\n     133      140      137 1\\n     134      141      142 1\\n     135      143      141 1\\n     136      144      141 1\\n     137      153      141 1\\n     138      145      144 1\\n     139      146      144 1\\n     140      147      144 1\\n     141      154      153 1\\n     142      155      153 1\\n     143      156      153 1\\n     144      148      147 1\\n     145      149      147 1\\n     146      150      147 1\\n     147      151      150 1\\n     148      152      150 1\\n     149      157      150 1\\n     150      158      157 1\\n     151      159      157 1\\n     152      160      157 1\\n     153      161      162 1\\n     154      163      161 1\\n     155      164      161 1\\n     156      173      161 1\\n     157      165      164 1\\n     158      166      164 1\\n     159      167      164 1\\n     160      174      173 1\\n     161      175      173 1\\n     162      176      173 1\\n     163      168      167 1\\n     164      169      167 1\\n     165      170      167 1\\n     166      171      170 1\\n     167      172      170 1\\n     168      177      170 1\\n     169      178      177 1\\n     170      179      177 1\\n     171      180      177 1\\n     172      181      182 1\\n     173      183      181 1\\n     174      184      181 1\\n     175      193      181 1\\n     176      185      184 1\\n     177      186      184 1\\n     178      187      184 1\\n     179      194      193 1\\n     180      195      193 1\\n     181      196      193 1\\n     182      188      187 1\\n     183      189      187 1\\n     184      190      187 1\\n     185      191      190 1\\n     186      192      190 1\\n     187      197      190 1\\n     188      198      197 1\\n     189      199      197 1\\n     190      200      197 1\\n     191      201      202 1\\n     192      203      201 1\\n     193      204      201 1\\n     194      213      201 1\\n     195      205      204 1\\n     196      206      204 1\\n     197      207      204 1\\n     198      214      213 1\\n     199      215      213 1\\n     200      216      213 1\\n     201      208      207 1\\n     202      209      207 1\\n     203      210      207 1\\n     204      211      210 1\\n     205      212      210 1\\n     206      217      210 1\\n     207      218      217 1\\n     208      219      217 1\\n     209      220      217 1\\n     210      221      222 1\\n     211      223      221 1\\n     212      224      221 1\\n     213      233      221 1\\n     214      225      224 1\\n     215      226      224 1\\n     216      227      224 1\\n     217      234      233 1\\n     218      235      233 1\\n     219      236      233 1\\n     220      228      227 1\\n     221      229      227 1\\n     222      230      227 1\\n     223      231      230 1\\n     224      232      230 1\\n     225      237      230 1\\n     226      238      237 1\\n     227      239      237 1\\n     228      240      237 1\\n     229      241      242 1\\n     230      243      241 1\\n     231      244      241 1\\n     232      253      241 1\\n     233      245      244 1\\n     234      246      244 1\\n     235      247      244 1\\n     236      254      253 1\\n     237      255      253 1\\n     238      256      253 1\\n     239      248      247 1\\n     240      249      247 1\\n     241      250      247 1\\n     242      251      250 1\\n     243      252      250 1\\n     244      257      250 1\\n     245      258      257 1\\n     246      259      257 1\\n     247      260      257 1\\n     248      261      262 1\\n     249      263      261 1\\n     250      264      261 1\\n     251      273      261 1\\n     252      265      264 1\\n     253      266      264 1\\n     254      267      264 1\\n     255      274      273 1\\n     256      275      273 1\\n     257      276      273 1\\n     258      268      267 1\\n     259      269      267 1\\n     260      270      267 1\\n     261      271      270 1\\n     262      272      270 1\\n     263      277      270 1\\n     264      278      277 1\\n     265      279      277 1\\n     266      280      277 1\\n     267      281      282 1\\n     268      283      281 1\\n     269      284      281 1\\n     270      293      281 1\\n     271      285      284 1\\n     272      286      284 1\\n     273      287      284 1\\n     274      294      293 1\\n     275      295      293 1\\n     276      296      293 1\\n     277      288      287 1\\n     278      289      287 1\\n     279      290      287 1\\n     280      291      290 1\\n     281      292      290 1\\n     282      297      290 1\\n     283      298      297 1\\n     284      299      297 1\\n     285      300      297 1\\n     286      301      302 1\\n     287      303      301 1\\n     288      304      301 1\\n     289      313      301 1\\n     290      305      304 1\\n     291      306      304 1\\n     292      307      304 1\\n     293      314      313 1\\n     294      315      313 1\\n     295      316      313 1\\n     296      308      307 1\\n     297      309      307 1\\n     298      310      307 1\\n     299      311      310 1\\n     300      312      310 1\\n     301      317      310 1\\n     302      318      317 1\\n     303      319      317 1\\n     304      320      317 1\\n@<TRIPOS>SUBSTRUCTURE\\n       1 RES             1 RESIDUE    0 **** ROOT      0\\n\",\"mol2\");\n\tviewer_1623442347513762.setStyle({\"stick\": {\"radius\": 0.2, \"color\": \"grey\"}, \"sphere\": {\"scale\": 0.3, \"colorscheme\": 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       "        <p id=\"3dmolwarning_1623442347513762\" 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",
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RES     \\n      24 C            0.0000     0.5980     5.3654 C             1 RES     \\n      25 H           -1.1000     0.5980     5.3654 H             1 RES     \\n      26 H            1.1000     0.5980     5.3654 H             1 RES     \\n      27 C            0.0000    -0.6306     4.6942 C             1 RES     \\n      28 H           -1.1000    -0.6306     4.6942 H             1 RES     \\n      29 H            1.1000    -0.6306     4.6942 H             1 RES     \\n      30 C            0.0000    -1.8592     4.0230 C             1 RES     \\n      31 H           -1.1000    -1.8592     4.0230 H             1 RES     \\n      32 H            1.1000    -1.8592     4.0230 H             1 RES     \\n      33 C            0.0000     3.0552     6.7078 C             1 RES     \\n      34 H            1.0700     3.0552     6.7078 H             1 RES     \\n      35 H           -0.3570     3.4170     7.6496 H             1 RES     \\n      36 H           -0.3570     3.6902     5.9232 H             1 RES     \\n      37 C           -0.0000    -3.0878     3.3518 C             1 RES     \\n      38 H           -1.0700    -3.0878     3.3518 H             1 RES     \\n      39 H            0.3570    -4.0758     3.5562 H             1 RES     \\n      40 H            0.3570    -2.7706     2.3936 H             1 RES     \\n      41 C            0.0000     1.8266    11.0366 C             1 RES     \\n      42 H           -1.1000     1.8266    11.0366 H             1 RES     \\n      43 H            1.1000     1.8266    11.0366 H             1 RES     \\n      44 C            0.0000     0.5980    10.3654 C             1 RES     \\n      45 H           -1.1000     0.5980    10.3654 H             1 RES     \\n      46 H            1.1000     0.5980    10.3654 H             1 RES     \\n      47 C            0.0000    -0.6306     9.6942 C             1 RES     \\n      48 H           -1.1000    -0.6306     9.6942 H             1 RES     \\n      49 H            1.1000    -0.6306     9.6942 H             1 RES     \\n      50 C            0.0000    -1.8592     9.0230 C             1 RES     \\n      51 H           -1.1000    -1.8592     9.0230 H             1 RES     \\n      52 H            1.1000    -1.8592     9.0230 H             1 RES     \\n      53 C            0.0000     3.0552    11.7078 C             1 RES     \\n      54 H            1.0700     3.0552    11.7078 H             1 RES     \\n      55 H           -0.3570     3.4170    12.6496 H             1 RES     \\n      56 H           -0.3570     3.6902    10.9232 H             1 RES     \\n      57 C           -0.0000    -3.0878     8.3518 C             1 RES     \\n      58 H           -1.0700    -3.0878     8.3518 H             1 RES     \\n      59 H            0.3570    -4.0758     8.5562 H             1 RES     \\n      60 H            0.3570    -2.7706     7.3936 H             1 RES     \\n      61 C            0.0000     1.8266    16.0366 C             1 RES     \\n      62 H           -1.1000     1.8266    16.0366 H             1 RES     \\n      63 H            1.1000     1.8266    16.0366 H             1 RES     \\n      64 C            0.0000     0.5980    15.3654 C             1 RES     \\n      65 H           -1.1000     0.5980    15.3654 H             1 RES     \\n      66 H            1.1000     0.5980    15.3654 H             1 RES     \\n      67 C            0.0000    -0.6306    14.6942 C             1 RES     \\n      68 H           -1.1000    -0.6306    14.6942 H             1 RES     \\n      69 H            1.1000    -0.6306    14.6942 H             1 RES     \\n      70 C            0.0000    -1.8592    14.0230 C             1 RES     \\n      71 H           -1.1000    -1.8592    14.0230 H             1 RES     \\n      72 H            1.1000    -1.8592    14.0230 H             1 RES     \\n      73 C            0.0000     3.0552    16.7078 C             1 RES     \\n      74 H            1.0700     3.0552    16.7078 H             1 RES     \\n      75 H           -0.3570     3.4170    17.6496 H             1 RES     \\n      76 H           -0.3570     3.6902    15.9232 H             1 RES     \\n      77 C           -0.0000    -3.0878    13.3518 C             1 RES     \\n      78 H           -1.0700    -3.0878    13.3518 H             1 RES     \\n      79 H            0.3570    -4.0758    13.5562 H             1 RES     \\n      80 H            0.3570    -2.7706    12.3936 H             1 RES     \\n      81 C            5.0000     1.8266     1.0366 C             1 RES     \\n      82 H            3.9000     1.8266     1.0366 H             1 RES     \\n      83 H            6.1000     1.8266     1.0366 H             1 RES     \\n      84 C            5.0000     0.5980     0.3654 C             1 RES     \\n      85 H            3.9000     0.5980     0.3654 H             1 RES     \\n      86 H            6.1000     0.5980     0.3654 H             1 RES     \\n      87 C            5.0000    -0.6306    -0.3058 C             1 RES     \\n      88 H            3.9000    -0.6306    -0.3058 H             1 RES     \\n      89 H            6.1000    -0.6306    -0.3058 H             1 RES     \\n      90 C            5.0000    -1.8592    -0.9770 C             1 RES     \\n      91 H            3.9000    -1.8592    -0.9770 H             1 RES     \\n      92 H            6.1000    -1.8592    -0.9770 H             1 RES     \\n      93 C            5.0000     3.0552     1.7078 C             1 RES     \\n      94 H            6.0700     3.0552     1.7078 H             1 RES     \\n      95 H            4.6430     3.4170     2.6496 H             1 RES     \\n      96 H            4.6430     3.6902     0.9232 H             1 RES     \\n      97 C            5.0000    -3.0878    -1.6482 C             1 RES     \\n      98 H            3.9300    -3.0878    -1.6482 H             1 RES     \\n      99 H            5.3570    -4.0758    -1.4438 H             1 RES     \\n     100 H            5.3570    -2.7706    -2.6064 H             1 RES     \\n     101 C            5.0000     1.8266     6.0366 C             1 RES     \\n     102 H            3.9000     1.8266     6.0366 H             1 RES     \\n     103 H            6.1000     1.8266     6.0366 H             1 RES     \\n     104 C            5.0000     0.5980     5.3654 C             1 RES     \\n     105 H            3.9000     0.5980     5.3654 H             1 RES     \\n     106 H            6.1000     0.5980     5.3654 H             1 RES     \\n     107 C            5.0000    -0.6306     4.6942 C             1 RES     \\n     108 H            3.9000    -0.6306     4.6942 H             1 RES     \\n     109 H            6.1000    -0.6306     4.6942 H             1 RES     \\n     110 C            5.0000    -1.8592     4.0230 C             1 RES     \\n     111 H            3.9000    -1.8592     4.0230 H             1 RES     \\n     112 H            6.1000    -1.8592     4.0230 H             1 RES     \\n     113 C            5.0000     3.0552     6.7078 C             1 RES     \\n     114 H            6.0700     3.0552     6.7078 H             1 RES     \\n     115 H            4.6430     3.4170     7.6496 H             1 RES     \\n     116 H            4.6430     3.6902     5.9232 H             1 RES     \\n     117 C            5.0000    -3.0878     3.3518 C             1 RES     \\n     118 H            3.9300    -3.0878     3.3518 H             1 RES     \\n     119 H            5.3570    -4.0758     3.5562 H             1 RES     \\n     120 H            5.3570    -2.7706     2.3936 H             1 RES     \\n     121 C            5.0000     1.8266    11.0366 C             1 RES     \\n     122 H            3.9000     1.8266    11.0366 H             1 RES     \\n     123 H            6.1000     1.8266    11.0366 H             1 RES     \\n     124 C            5.0000     0.5980    10.3654 C             1 RES     \\n     125 H            3.9000     0.5980    10.3654 H             1 RES     \\n     126 H            6.1000     0.5980    10.3654 H             1 RES     \\n     127 C            5.0000    -0.6306     9.6942 C             1 RES     \\n     128 H            3.9000    -0.6306     9.6942 H             1 RES     \\n     129 H            6.1000    -0.6306     9.6942 H             1 RES     \\n     130 C            5.0000    -1.8592     9.0230 C             1 RES     \\n     131 H            3.9000    -1.8592     9.0230 H             1 RES     \\n     132 H            6.1000    -1.8592     9.0230 H             1 RES     \\n     133 C            5.0000     3.0552    11.7078 C             1 RES     \\n     134 H            6.0700     3.0552    11.7078 H             1 RES     \\n     135 H            4.6430     3.4170    12.6496 H             1 RES     \\n     136 H            4.6430     3.6902    10.9232 H             1 RES     \\n     137 C            5.0000    -3.0878     8.3518 C             1 RES     \\n     138 H            3.9300    -3.0878     8.3518 H             1 RES     \\n     139 H            5.3570    -4.0758     8.5562 H             1 RES     \\n     140 H            5.3570    -2.7706     7.3936 H             1 RES     \\n     141 C            5.0000     1.8266    16.0366 C             1 RES     \\n     142 H            3.9000     1.8266    16.0366 H             1 RES     \\n     143 H            6.1000     1.8266    16.0366 H             1 RES     \\n     144 C            5.0000     0.5980    15.3654 C             1 RES     \\n     145 H            3.9000     0.5980    15.3654 H             1 RES     \\n     146 H            6.1000     0.5980    15.3654 H             1 RES     \\n     147 C            5.0000    -0.6306    14.6942 C             1 RES     \\n     148 H            3.9000    -0.6306    14.6942 H             1 RES     \\n     149 H            6.1000    -0.6306    14.6942 H             1 RES     \\n     150 C            5.0000    -1.8592    14.0230 C             1 RES     \\n     151 H            3.9000    -1.8592    14.0230 H             1 RES     \\n     152 H            6.1000    -1.8592    14.0230 H             1 RES     \\n     153 C            5.0000     3.0552    16.7078 C             1 RES     \\n     154 H            6.0700     3.0552    16.7078 H             1 RES     \\n     155 H            4.6430     3.4170    17.6496 H             1 RES     \\n     156 H            4.6430     3.6902    15.9232 H             1 RES     \\n     157 C            5.0000    -3.0878    13.3518 C             1 RES     \\n     158 H            3.9300    -3.0878    13.3518 H             1 RES     \\n     159 H            5.3570    -4.0758    13.5562 H             1 RES     \\n     160 H            5.3570    -2.7706    12.3936 H             1 RES     \\n     161 C           10.0000     1.8266     1.0366 C             1 RES     \\n     162 H            8.9000     1.8266     1.0366 H             1 RES     \\n     163 H           11.1000     1.8266     1.0366 H             1 RES     \\n     164 C           10.0000     0.5980     0.3654 C             1 RES     \\n     165 H            8.9000     0.5980     0.3654 H             1 RES     \\n     166 H           11.1000     0.5980     0.3654 H             1 RES     \\n     167 C           10.0000    -0.6306    -0.3058 C             1 RES     \\n     168 H            8.9000    -0.6306    -0.3058 H             1 RES     \\n     169 H           11.1000    -0.6306    -0.3058 H             1 RES     \\n     170 C           10.0000    -1.8592    -0.9770 C             1 RES     \\n     171 H            8.9000    -1.8592    -0.9770 H             1 RES     \\n     172 H           11.1000    -1.8592    -0.9770 H             1 RES     \\n     173 C           10.0000     3.0552     1.7078 C             1 RES     \\n     174 H           11.0700     3.0552     1.7078 H             1 RES     \\n     175 H            9.6430     3.4170     2.6496 H             1 RES     \\n     176 H            9.6430     3.6902     0.9232 H             1 RES     \\n     177 C           10.0000    -3.0878    -1.6482 C             1 RES     \\n     178 H            8.9300    -3.0878    -1.6482 H             1 RES     \\n     179 H           10.3570    -4.0758    -1.4438 H             1 RES     \\n     180 H           10.3570    -2.7706    -2.6064 H             1 RES     \\n     181 C           10.0000     1.8266     6.0366 C             1 RES     \\n     182 H            8.9000     1.8266     6.0366 H             1 RES     \\n     183 H           11.1000     1.8266     6.0366 H             1 RES     \\n     184 C           10.0000     0.5980     5.3654 C             1 RES     \\n     185 H            8.9000     0.5980     5.3654 H             1 RES     \\n     186 H           11.1000     0.5980     5.3654 H             1 RES     \\n     187 C           10.0000    -0.6306     4.6942 C             1 RES     \\n     188 H            8.9000    -0.6306     4.6942 H             1 RES     \\n     189 H           11.1000    -0.6306     4.6942 H             1 RES     \\n     190 C           10.0000    -1.8592     4.0230 C             1 RES     \\n     191 H            8.9000    -1.8592     4.0230 H             1 RES     \\n     192 H           11.1000    -1.8592     4.0230 H             1 RES     \\n     193 C           10.0000     3.0552     6.7078 C             1 RES     \\n     194 H           11.0700     3.0552     6.7078 H             1 RES     \\n     195 H            9.6430     3.4170     7.6496 H             1 RES     \\n     196 H            9.6430     3.6902     5.9232 H             1 RES     \\n     197 C           10.0000    -3.0878     3.3518 C             1 RES     \\n     198 H            8.9300    -3.0878     3.3518 H             1 RES     \\n     199 H           10.3570    -4.0758     3.5562 H             1 RES     \\n     200 H           10.3570    -2.7706     2.3936 H             1 RES     \\n     201 C           10.0000     1.8266    11.0366 C             1 RES     \\n     202 H            8.9000     1.8266    11.0366 H             1 RES     \\n     203 H           11.1000     1.8266    11.0366 H             1 RES     \\n     204 C           10.0000     0.5980    10.3654 C             1 RES     \\n     205 H            8.9000     0.5980    10.3654 H             1 RES     \\n     206 H           11.1000     0.5980    10.3654 H             1 RES     \\n     207 C           10.0000    -0.6306     9.6942 C             1 RES     \\n     208 H            8.9000    -0.6306     9.6942 H             1 RES     \\n     209 H           11.1000    -0.6306     9.6942 H             1 RES     \\n     210 C           10.0000    -1.8592     9.0230 C             1 RES     \\n     211 H            8.9000    -1.8592     9.0230 H             1 RES     \\n     212 H           11.1000    -1.8592     9.0230 H             1 RES     \\n     213 C           10.0000     3.0552    11.7078 C             1 RES     \\n     214 H           11.0700     3.0552    11.7078 H             1 RES     \\n     215 H            9.6430     3.4170    12.6496 H             1 RES     \\n     216 H            9.6430     3.6902    10.9232 H             1 RES     \\n     217 C           10.0000    -3.0878     8.3518 C             1 RES     \\n     218 H            8.9300    -3.0878     8.3518 H             1 RES     \\n     219 H           10.3570    -4.0758     8.5562 H             1 RES     \\n     220 H           10.3570    -2.7706     7.3936 H             1 RES     \\n     221 C           10.0000     1.8266    16.0366 C             1 RES     \\n     222 H            8.9000     1.8266    16.0366 H             1 RES     \\n     223 H           11.1000     1.8266    16.0366 H             1 RES     \\n     224 C           10.0000     0.5980    15.3654 C             1 RES     \\n     225 H            8.9000     0.5980    15.3654 H             1 RES     \\n     226 H           11.1000     0.5980    15.3654 H             1 RES     \\n     227 C           10.0000    -0.6306    14.6942 C             1 RES     \\n     228 H            8.9000    -0.6306    14.6942 H             1 RES     \\n     229 H           11.1000    -0.6306    14.6942 H             1 RES     \\n     230 C           10.0000    -1.8592    14.0230 C             1 RES     \\n     231 H            8.9000    -1.8592    14.0230 H             1 RES     \\n     232 H           11.1000    -1.8592    14.0230 H             1 RES     \\n     233 C           10.0000     3.0552    16.7078 C             1 RES     \\n     234 H           11.0700     3.0552    16.7078 H             1 RES     \\n     235 H            9.6430     3.4170    17.6496 H             1 RES     \\n     236 H            9.6430     3.6902    15.9232 H             1 RES     \\n     237 C           10.0000    -3.0878    13.3518 C             1 RES     \\n     238 H            8.9300    -3.0878    13.3518 H             1 RES     \\n     239 H           10.3570    -4.0758    13.5562 H             1 RES     \\n     240 H           10.3570    -2.7706    12.3936 H             1 RES     \\n     241 C           15.0000     1.8266     1.0366 C             1 RES     \\n     242 H           13.9000     1.8266     1.0366 H             1 RES     \\n     243 H           16.1000     1.8266     1.0366 H             1 RES     \\n     244 C           15.0000     0.5980     0.3654 C             1 RES     \\n     245 H           13.9000     0.5980     0.3654 H             1 RES     \\n     246 H           16.1000     0.5980     0.3654 H             1 RES     \\n     247 C           15.0000    -0.6306    -0.3058 C             1 RES     \\n     248 H           13.9000    -0.6306    -0.3058 H             1 RES     \\n     249 H           16.1000    -0.6306    -0.3058 H             1 RES     \\n     250 C           15.0000    -1.8592    -0.9770 C             1 RES     \\n     251 H           13.9000    -1.8592    -0.9770 H             1 RES     \\n     252 H           16.1000    -1.8592    -0.9770 H             1 RES     \\n     253 C           15.0000     3.0552     1.7078 C             1 RES     \\n     254 H           16.0700     3.0552     1.7078 H             1 RES     \\n     255 H           14.6430     3.4170     2.6496 H             1 RES     \\n     256 H           14.6430     3.6902     0.9232 H             1 RES     \\n     257 C           15.0000    -3.0878    -1.6482 C             1 RES     \\n     258 H           13.9300    -3.0878    -1.6482 H             1 RES     \\n     259 H           15.3570    -4.0758    -1.4438 H             1 RES     \\n     260 H           15.3570    -2.7706    -2.6064 H             1 RES     \\n     261 C           15.0000     1.8266     6.0366 C             1 RES     \\n     262 H           13.9000     1.8266     6.0366 H             1 RES     \\n     263 H           16.1000     1.8266     6.0366 H             1 RES     \\n     264 C           15.0000     0.5980     5.3654 C             1 RES     \\n     265 H           13.9000     0.5980     5.3654 H             1 RES     \\n     266 H           16.1000     0.5980     5.3654 H             1 RES     \\n     267 C           15.0000    -0.6306     4.6942 C             1 RES     \\n     268 H           13.9000    -0.6306     4.6942 H             1 RES     \\n     269 H           16.1000    -0.6306     4.6942 H             1 RES     \\n     270 C           15.0000    -1.8592     4.0230 C             1 RES     \\n     271 H           13.9000    -1.8592     4.0230 H             1 RES     \\n     272 H           16.1000    -1.8592     4.0230 H             1 RES     \\n     273 C           15.0000     3.0552     6.7078 C             1 RES     \\n     274 H           16.0700     3.0552     6.7078 H             1 RES     \\n     275 H           14.6430     3.4170     7.6496 H             1 RES     \\n     276 H           14.6430     3.6902     5.9232 H             1 RES     \\n     277 C           15.0000    -3.0878     3.3518 C             1 RES     \\n     278 H           13.9300    -3.0878     3.3518 H             1 RES     \\n     279 H           15.3570    -4.0758     3.5562 H             1 RES     \\n     280 H           15.3570    -2.7706     2.3936 H             1 RES     \\n     281 C           15.0000     1.8266    11.0366 C             1 RES     \\n     282 H           13.9000     1.8266    11.0366 H             1 RES     \\n     283 H           16.1000     1.8266    11.0366 H             1 RES     \\n     284 C           15.0000     0.5980    10.3654 C             1 RES     \\n     285 H           13.9000     0.5980    10.3654 H             1 RES     \\n     286 H           16.1000     0.5980    10.3654 H             1 RES     \\n     287 C           15.0000    -0.6306     9.6942 C             1 RES     \\n     288 H           13.9000    -0.6306     9.6942 H             1 RES     \\n     289 H           16.1000    -0.6306     9.6942 H             1 RES     \\n     290 C           15.0000    -1.8592     9.0230 C             1 RES     \\n     291 H           13.9000    -1.8592     9.0230 H             1 RES     \\n     292 H           16.1000    -1.8592     9.0230 H             1 RES     \\n     293 C           15.0000     3.0552    11.7078 C             1 RES     \\n     294 H           16.0700     3.0552    11.7078 H             1 RES     \\n     295 H           14.6430     3.4170    12.6496 H             1 RES     \\n     296 H           14.6430     3.6902    10.9232 H             1 RES     \\n     297 C           15.0000    -3.0878     8.3518 C             1 RES     \\n     298 H           13.9300    -3.0878     8.3518 H             1 RES     \\n     299 H           15.3570    -4.0758     8.5562 H             1 RES     \\n     300 H           15.3570    -2.7706     7.3936 H             1 RES     \\n     301 C           15.0000     1.8266    16.0366 C             1 RES     \\n     302 H           13.9000     1.8266    16.0366 H             1 RES     \\n     303 H           16.1000     1.8266    16.0366 H             1 RES     \\n     304 C           15.0000     0.5980    15.3654 C             1 RES     \\n     305 H           13.9000     0.5980    15.3654 H             1 RES     \\n     306 H           16.1000     0.5980    15.3654 H             1 RES     \\n     307 C           15.0000    -0.6306    14.6942 C             1 RES     \\n     308 H           13.9000    -0.6306    14.6942 H             1 RES     \\n     309 H           16.1000    -0.6306    14.6942 H             1 RES     \\n     310 C           15.0000    -1.8592    14.0230 C             1 RES     \\n     311 H           13.9000    -1.8592    14.0230 H             1 RES     \\n     312 H           16.1000    -1.8592    14.0230 H             1 RES     \\n     313 C           15.0000     3.0552    16.7078 C             1 RES     \\n     314 H           16.0700     3.0552    16.7078 H             1 RES     \\n     315 H           14.6430     3.4170    17.6496 H             1 RES     \\n     316 H           14.6430     3.6902    15.9232 H             1 RES     \\n     317 C           15.0000    -3.0878    13.3518 C             1 RES     \\n     318 H           13.9300    -3.0878    13.3518 H             1 RES     \\n     319 H           15.3570    -4.0758    13.5562 H             1 RES     \\n     320 H           15.3570    -2.7706    12.3936 H             1 RES     \\n@<TRIPOS>BOND\\n       1        1        2 1\\n       2        3        1 1\\n       3        4        1 1\\n       4       13        1 1\\n       5        5        4 1\\n       6        6        4 1\\n       7        7        4 1\\n       8       14       13 1\\n       9       15       13 1\\n      10       16       13 1\\n      11        8        7 1\\n      12        9        7 1\\n      13       10        7 1\\n      14       11       10 1\\n      15       12       10 1\\n      16       17       10 1\\n      17       18       17 1\\n      18       19       17 1\\n      19       20       17 1\\n      20       21       22 1\\n      21       23       21 1\\n      22       24       21 1\\n      23       33       21 1\\n      24       25       24 1\\n      25       26       24 1\\n      26       27       24 1\\n      27       34       33 1\\n      28       35       33 1\\n      29       36       33 1\\n      30       28       27 1\\n      31       29       27 1\\n      32       30       27 1\\n      33       31       30 1\\n      34       32       30 1\\n      35       37       30 1\\n      36       38       37 1\\n      37       39       37 1\\n      38       40       37 1\\n      39       41       42 1\\n      40       43       41 1\\n      41       44       41 1\\n      42       53       41 1\\n      43       45       44 1\\n      44       46       44 1\\n      45       47       44 1\\n      46       54       53 1\\n      47       55       53 1\\n      48       56       53 1\\n      49       48       47 1\\n      50       49       47 1\\n      51       50       47 1\\n      52       51       50 1\\n      53       52       50 1\\n      54       57       50 1\\n      55       58       57 1\\n      56       59       57 1\\n      57       60       57 1\\n      58       61       62 1\\n      59       63       61 1\\n      60       64       61 1\\n      61       73       61 1\\n      62       65       64 1\\n      63       66       64 1\\n      64       67       64 1\\n      65       74       73 1\\n      66       75       73 1\\n      67       76       73 1\\n      68       68       67 1\\n      69       69       67 1\\n      70       70       67 1\\n      71       71       70 1\\n      72       72       70 1\\n      73       77       70 1\\n      74       78       77 1\\n      75       79       77 1\\n      76       80       77 1\\n      77       81       82 1\\n      78       83       81 1\\n      79       84       81 1\\n      80       93       81 1\\n      81       85       84 1\\n      82       86       84 1\\n      83       87       84 1\\n      84       94       93 1\\n      85       95       93 1\\n      86       96       93 1\\n      87       88       87 1\\n      88       89       87 1\\n      89       90       87 1\\n      90       91       90 1\\n      91       92       90 1\\n      92       97       90 1\\n      93       98       97 1\\n      94       99       97 1\\n      95      100       97 1\\n      96      101      102 1\\n      97      103      101 1\\n      98      104      101 1\\n      99      113      101 1\\n     100      105      104 1\\n     101      106      104 1\\n     102      107      104 1\\n     103      114      113 1\\n     104      115      113 1\\n     105      116      113 1\\n     106      108      107 1\\n     107      109      107 1\\n     108      110      107 1\\n     109      111      110 1\\n     110      112      110 1\\n     111      117      110 1\\n     112      118      117 1\\n     113      119      117 1\\n     114      120      117 1\\n     115      121      122 1\\n     116      123      121 1\\n     117      124      121 1\\n     118      133      121 1\\n     119      125      124 1\\n     120      126      124 1\\n     121      127      124 1\\n     122      134      133 1\\n     123      135      133 1\\n     124      136      133 1\\n     125      128      127 1\\n     126      129      127 1\\n     127      130      127 1\\n     128      131      130 1\\n     129      132      130 1\\n     130      137      130 1\\n     131      138      137 1\\n     132      139      137 1\\n     133      140      137 1\\n     134      141      142 1\\n     135      143      141 1\\n     136      144      141 1\\n     137      153      141 1\\n     138      145      144 1\\n     139      146      144 1\\n     140      147      144 1\\n     141      154      153 1\\n     142      155      153 1\\n     143      156      153 1\\n     144      148      147 1\\n     145      149      147 1\\n     146      150      147 1\\n     147      151      150 1\\n     148      152      150 1\\n     149      157      150 1\\n     150      158      157 1\\n     151      159      157 1\\n     152      160      157 1\\n     153      161      162 1\\n     154      163      161 1\\n     155      164      161 1\\n     156      173      161 1\\n     157      165      164 1\\n     158      166      164 1\\n     159      167      164 1\\n     160      174      173 1\\n     161      175      173 1\\n     162      176      173 1\\n     163      168      167 1\\n     164      169      167 1\\n     165      170      167 1\\n     166      171      170 1\\n     167      172      170 1\\n     168      177      170 1\\n     169      178      177 1\\n     170      179      177 1\\n     171      180      177 1\\n     172      181      182 1\\n     173      183      181 1\\n     174      184      181 1\\n     175      193      181 1\\n     176      185      184 1\\n     177      186      184 1\\n     178      187      184 1\\n     179      194      193 1\\n     180      195      193 1\\n     181      196      193 1\\n     182      188      187 1\\n     183      189      187 1\\n     184      190      187 1\\n     185      191      190 1\\n     186      192      190 1\\n     187      197      190 1\\n     188      198      197 1\\n     189      199      197 1\\n     190      200      197 1\\n     191      201      202 1\\n     192      203      201 1\\n     193      204      201 1\\n     194      213      201 1\\n     195      205      204 1\\n     196      206      204 1\\n     197      207      204 1\\n     198      214      213 1\\n     199      215      213 1\\n     200      216      213 1\\n     201      208      207 1\\n     202      209      207 1\\n     203      210      207 1\\n     204      211      210 1\\n     205      212      210 1\\n     206      217      210 1\\n     207      218      217 1\\n     208      219      217 1\\n     209      220      217 1\\n     210      221      222 1\\n     211      223      221 1\\n     212      224      221 1\\n     213      233      221 1\\n     214      225      224 1\\n     215      226      224 1\\n     216      227      224 1\\n     217      234      233 1\\n     218      235      233 1\\n     219      236      233 1\\n     220      228      227 1\\n     221      229      227 1\\n     222      230      227 1\\n     223      231      230 1\\n     224      232      230 1\\n     225      237      230 1\\n     226      238      237 1\\n     227      239      237 1\\n     228      240      237 1\\n     229      241      242 1\\n     230      243      241 1\\n     231      244      241 1\\n     232      253      241 1\\n     233      245      244 1\\n     234      246      244 1\\n     235      247      244 1\\n     236      254      253 1\\n     237      255      253 1\\n     238      256      253 1\\n     239      248      247 1\\n     240      249      247 1\\n     241      250      247 1\\n     242      251      250 1\\n     243      252      250 1\\n     244      257      250 1\\n     245      258      257 1\\n     246      259      257 1\\n     247      260      257 1\\n     248      261      262 1\\n     249      263      261 1\\n     250      264      261 1\\n     251      273      261 1\\n     252      265      264 1\\n     253      266      264 1\\n     254      267      264 1\\n     255      274      273 1\\n     256      275      273 1\\n     257      276      273 1\\n     258      268      267 1\\n     259      269      267 1\\n     260      270      267 1\\n     261      271      270 1\\n     262      272      270 1\\n     263      277      270 1\\n     264      278      277 1\\n     265      279      277 1\\n     266      280      277 1\\n     267      281      282 1\\n     268      283      281 1\\n     269      284      281 1\\n     270      293      281 1\\n     271      285      284 1\\n     272      286      284 1\\n     273      287      284 1\\n     274      294      293 1\\n     275      295      293 1\\n     276      296      293 1\\n     277      288      287 1\\n     278      289      287 1\\n     279      290      287 1\\n     280      291      290 1\\n     281      292      290 1\\n     282      297      290 1\\n     283      298      297 1\\n     284      299      297 1\\n     285      300      297 1\\n     286      301      302 1\\n     287      303      301 1\\n     288      304      301 1\\n     289      313      301 1\\n     290      305      304 1\\n     291      306      304 1\\n     292      307      304 1\\n     293      314      313 1\\n     294      315      313 1\\n     295      316      313 1\\n     296      308      307 1\\n     297      309      307 1\\n     298      310      307 1\\n     299      311      310 1\\n     300      312      310 1\\n     301      317      310 1\\n     302      318      317 1\\n     303      319      317 1\\n     304      320      317 1\\n@<TRIPOS>SUBSTRUCTURE\\n       1 RES             1 RESIDUE    0 **** ROOT      0\\n\",\"mol2\");\n",
       "\tviewer_1623442347513762.setStyle({\"stick\": {\"radius\": 0.2, \"color\": \"grey\"}, \"sphere\": {\"scale\": 0.3, \"colorscheme\": {}}});\n",
       "\tviewer_1623442347513762.zoomTo();\n",
       "viewer_1623442347513762.render();\n",
       "});\n",
       "</script>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "text/plain": [
       "<py3Dmol.view at 0x7feda8662130>"
      ]
     },
     "execution_count": 5,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "box_of_hexanes = mb.Compound()\n",
    "\n",
    "grid3d = mb.Grid3DPattern(4, 1, 4)\n",
    "\n",
    "grid3d.scale(2.0)\n",
    "for position in grid3d:\n",
    "    temp_hexane = mb.clone(hexane)\n",
    "    temp_hexane.spin(0.5, around=[1,0,0])\n",
    "    temp_hexane.translate_to(position)\n",
    "    box_of_hexanes.add(temp_hexane)\n",
    "\n",
    "box_of_hexanes.visualize()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "application/3dmoljs_load.v0": "<div id=\"3dmolviewer_1623442348027095\"  style=\"position: relative; width: 640px; height: 480px\">\n        <p id=\"3dmolwarning_1623442348027095\" 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    var tag = document.createElement('script');\n    tag.src = uri;\n    tag.async = true;\n    tag.onload = () => {\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://3dmol.org/build/3Dmol.js');\n}\n\nvar viewer_1623442348027095 = null;\nvar warn = document.getElementById(\"3dmolwarning_1623442348027095\");\nif(warn) {\n    warn.parentNode.removeChild(warn);\n}\n$3Dmolpromise.then(function() {\nviewer_1623442348027095 = $3Dmol.createViewer($(\"#3dmolviewer_1623442348027095\"),{backgroundColor:\"white\"});\nviewer_1623442348027095.zoomTo();\n\tviewer_1623442348027095.addModel(\"@<TRIPOS>MOLECULE\\nRES\\n320 304 1 0 1\\nSMALL\\nNO_CHARGES\\n@<TRIPOS>CRYSIN\\n   50.0281    13.0507    49.8734    90.0000    90.0000    90.0000  1  1\\n@<TRIPOS>ATOM\\n       1 C           -1.3968    -1.4464     0.6067 C             1 RES     \\n       2 H           -0.6128    -1.9632     1.1796 H             1 RES     \\n       3 H           -2.1808    -0.9296     0.0338 H             1 RES     \\n       4 C           -0.4709    -0.4699     0.2205 C             1 RES     \\n       5 H            0.3131    -0.9867     0.7934 H             1 RES     \\n       6 H           -1.2549     0.0470    -0.3524 H             1 RES     \\n       7 C            0.4550     0.5067    -0.1656 C             1 RES     \\n       8 H            1.2390    -0.0102     0.4073 H             1 RES     \\n       9 H           -0.3290     1.0235    -0.7385 H             1 RES     \\n      10 C            1.3809     1.4832    -0.5518 C             1 RES     \\n      11 H            2.1649     0.9664     0.0211 H             1 RES     \\n      12 H            0.5969     2.0000    -1.1247 H             1 RES     \\n      13 C           -2.3227    -2.4229     0.9929 C             1 RES     \\n      14 H           -3.0853    -1.9202     0.4356 H             1 RES     \\n      15 H           -2.7294    -2.7737     1.9184 H             1 RES     \\n      16 H           -1.9559    -3.2541     0.4265 H             1 RES     \\n      17 C            2.3068     2.4597    -0.9379 C             1 RES     \\n      18 H            3.0694     1.9570    -0.3806 H             1 RES     \\n      19 H            2.4083     3.5171    -0.8084 H             1 RES     \\n      20 H            2.4041     2.2164    -1.9760 H             1 RES     \\n      21 C           -1.1417     1.3845    13.5913 C             1 RES     \\n      22 H           -2.0109     1.1720    12.9514 H             1 RES     \\n      23 H           -0.2726     1.5969    14.2311 H             1 RES     \\n      24 C           -0.3872     0.4453    12.8781 C             1 RES     \\n      25 H           -1.2564     0.2328    12.2383 H             1 RES     \\n      26 H            0.4820     0.6577    13.5180 H             1 RES     \\n      27 C            0.3673    -0.4939    12.1650 C             1 RES     \\n      28 H           -0.5018    -0.7064    11.5252 H             1 RES     \\n      29 H            1.2365    -0.2815    12.8048 H             1 RES     \\n      30 C            1.1219    -1.4331    11.4519 C             1 RES     \\n      31 H            0.2527    -1.6456    10.8120 H             1 RES     \\n      32 H            1.9911    -1.2207    12.0917 H             1 RES     \\n      33 C           -1.8963     2.3237    14.3044 C             1 RES     \\n      34 H           -1.0508     2.5303    14.9268 H             1 RES     \\n      35 H           -2.7834     2.3031    14.9026 H             1 RES     \\n      36 H           -1.9861     3.0871    13.5592 H             1 RES     \\n      37 C            1.8764    -2.3724    10.7387 C             1 RES     \\n      38 H            1.0310    -2.5790    10.1163 H             1 RES     \\n      39 H            2.3824    -3.2868    10.9688 H             1 RES     \\n      40 H            2.5459    -1.7138    10.2244 H             1 RES     \\n      41 C           -1.8968    -0.8665    25.2502 C             1 RES     \\n      42 H           -1.5717    -1.3018    26.2067 H             1 RES     \\n      43 H           -2.2218    -0.4313    24.2937 H             1 RES     \\n      44 C           -0.6396    -0.2704    25.0943 C             1 RES     \\n      45 H           -0.3146    -0.7056    26.0508 H             1 RES     \\n      46 H           -0.9647     0.1648    24.1378 H             1 RES     \\n      47 C            0.6175     0.3257    24.9384 C             1 RES     \\n      48 H            0.9425    -0.1095    25.8949 H             1 RES     \\n      49 H            0.2925     0.7610    23.9819 H             1 RES     \\n      50 C            1.8746     0.9219    24.7825 C             1 RES     \\n      51 H            2.1996     0.4866    25.7390 H             1 RES     \\n      52 H            1.5496     1.3571    23.8260 H             1 RES     \\n      53 C           -3.1539    -1.4627    25.4061 C             1 RES     \\n      54 H           -3.4700    -1.0393    24.4757 H             1 RES     \\n      55 H           -3.9519    -1.4000    26.1163 H             1 RES     \\n      56 H           -2.8870    -2.4890    25.2590 H             1 RES     \\n      57 C            3.1317     1.5180    24.6266 C             1 RES     \\n      58 H            3.4478     1.0946    25.5570 H             1 RES     \\n      59 H            3.5037     2.5181    24.5447 H             1 RES     \\n      60 H            3.5127     0.9283    23.8183 H             1 RES     \\n      61 C           -1.7187     0.7673    36.5680 C             1 RES     \\n      62 H           -2.0066     1.2627    37.5069 H             1 RES     \\n      63 H           -1.4307     0.2718    35.6291 H             1 RES     \\n      64 C           -0.5616     0.2744    37.1830 C             1 RES     \\n      65 H           -0.8496     0.7698    38.1219 H             1 RES     \\n      66 H           -0.2736    -0.2211    36.2441 H             1 RES     \\n      67 C            0.5955    -0.2186    37.7980 C             1 RES     \\n      68 H            0.3075     0.2769    38.7369 H             1 RES     \\n      69 H            0.8835    -0.7140    36.8591 H             1 RES     \\n      70 C            1.7525    -0.7115    38.4130 C             1 RES     \\n      71 H            1.4646    -0.2160    39.3519 H             1 RES     \\n      72 H            2.0405    -1.2069    37.4740 H             1 RES     \\n      73 C           -2.8757     1.2602    35.9530 C             1 RES     \\n      74 H           -2.5956     0.7782    35.0397 H             1 RES     \\n      75 H           -3.2793     2.2275    35.7370 H             1 RES     \\n      76 H           -3.6137     0.6700    36.4563 H             1 RES     \\n      77 C            2.9096    -1.2044    39.0280 C             1 RES     \\n      78 H            2.6295    -0.7224    39.9413 H             1 RES     \\n      79 H            3.9641    -1.1002    38.8782 H             1 RES     \\n      80 H            2.6578    -2.2436    39.0809 H             1 RES     \\n      81 C           12.4681    -0.0189     2.0999 C             1 RES     \\n      82 H           13.4810    -0.4476     2.1115 H             1 RES     \\n      83 H           11.4551     0.4099     2.0884 H             1 RES     \\n      84 C           12.4982     0.0146     0.7007 C             1 RES     \\n      85 H           13.5111    -0.4142     0.7122 H             1 RES     \\n      86 H           11.4852     0.4433     0.6891 H             1 RES     \\n      87 C           12.5283     0.0480    -0.6986 C             1 RES     \\n      88 H           13.5412    -0.3807    -0.6871 H             1 RES     \\n      89 H           11.5153     0.4768    -0.7102 H             1 RES     \\n      90 C           12.5584     0.0815    -2.0979 C             1 RES     \\n      91 H           13.5713    -0.3473    -2.0863 H             1 RES     \\n      92 H           11.5455     0.5102    -2.1094 H             1 RES     \\n      93 C           12.4380    -0.0523     3.4992 C             1 RES     \\n      94 H           11.4527     0.3647     3.4880 H             1 RES     \\n      95 H           13.0044     0.3913     4.2914 H             1 RES     \\n      96 H           12.3762    -1.1100     3.6537 H             1 RES     \\n      97 C           12.5885     0.1149    -3.4972 C             1 RES     \\n      98 H           13.5738    -0.3021    -3.4859 H             1 RES     \\n      99 H           12.5305     0.8736    -4.2497 H             1 RES     \\n     100 H           11.8771    -0.6558    -3.7120 H             1 RES     \\n     101 C           11.1594     1.3281    11.5779 C             1 RES     \\n     102 H           11.9737     1.7105    10.9449 H             1 RES     \\n     103 H           10.3452     0.9457    12.2110 H             1 RES     \\n     104 C           12.0481     0.4272    12.1768 C             1 RES     \\n     105 H           12.8624     0.8096    11.5438 H             1 RES     \\n     106 H           11.2339     0.0448    12.8099 H             1 RES     \\n     107 C           12.9368    -0.4736    12.7758 C             1 RES     \\n     108 H           13.7511    -0.0912    12.1427 H             1 RES     \\n     109 H           12.1226    -0.8560    13.4088 H             1 RES     \\n     110 C           13.8255    -1.3745    13.3747 C             1 RES     \\n     111 H           14.6398    -0.9921    12.7416 H             1 RES     \\n     112 H           13.0113    -1.7568    14.0077 H             1 RES     \\n     113 C           10.2707     2.2289    10.9790 C             1 RES     \\n     114 H            9.4787     1.8570    11.5948 H             1 RES     \\n     115 H            9.9021     2.4025     9.9895 H             1 RES     \\n     116 H           10.6401     3.1467    11.3882 H             1 RES     \\n     117 C           14.7142    -2.2753    13.9736 C             1 RES     \\n     118 H           15.5063    -1.9033    13.3578 H             1 RES     \\n     119 H           14.7934    -3.3396    14.0529 H             1 RES     \\n     120 H           14.7849    -1.8387    14.9486 H             1 RES     \\n     121 C           12.5176    -1.0629    23.1886 C             1 RES     \\n     122 H           13.3813    -1.6467    23.5395 H             1 RES     \\n     123 H           11.6538    -0.4790    22.8377 H             1 RES     \\n     124 C           12.4918    -0.3699    24.4048 C             1 RES     \\n     125 H           13.3555    -0.9537    24.7557 H             1 RES     \\n     126 H           11.6281     0.2139    24.0539 H             1 RES     \\n     127 C           12.4661     0.3231    25.6210 C             1 RES     \\n     128 H           13.3298    -0.2607    25.9719 H             1 RES     \\n     129 H           11.6024     0.9069    25.2700 H             1 RES     \\n     130 C           12.4404     1.0161    26.8372 C             1 RES     \\n     131 H           13.3041     0.4323    27.1881 H             1 RES     \\n     132 H           11.5766     1.5999    26.4862 H             1 RES     \\n     133 C           12.5433    -1.7558    21.9724 C             1 RES     \\n     134 H           11.7031    -1.1879    21.6310 H             1 RES     \\n     135 H           12.4335    -2.7752    21.6657 H             1 RES     \\n     136 H           13.4416    -1.3517    21.5528 H             1 RES     \\n     137 C           12.4146     1.7090    28.0534 C             1 RES     \\n     138 H           13.2548     1.1411    28.3947 H             1 RES     \\n     139 H           11.7160     1.8299    28.8549 H             1 RES     \\n     140 H           12.7456     2.6713    27.7205 H             1 RES     \\n     141 C           14.4097    -0.4615    38.2423 C             1 RES     \\n     142 H           14.2380     0.2063    39.0994 H             1 RES     \\n     143 H           14.5815    -1.1293    37.3853 H             1 RES     \\n     144 C           13.1282    -0.1712    37.7593 C             1 RES     \\n     145 H           12.9564     0.4966    38.6164 H             1 RES     \\n     146 H           13.3000    -0.8390    36.9022 H             1 RES     \\n     147 C           11.8466     0.1191    37.2763 C             1 RES     \\n     148 H           11.6748     0.7868    38.1333 H             1 RES     \\n     149 H           12.0184    -0.5487    36.4192 H             1 RES     \\n     150 C           10.5650     0.4093    36.7933 C             1 RES     \\n     151 H           10.3932     1.0771    37.6503 H             1 RES     \\n     152 H           10.7368    -0.2584    35.9362 H             1 RES     \\n     153 C           15.6913    -0.7518    38.7254 C             1 RES     \\n     154 H           15.8584    -1.4013    37.8917 H             1 RES     \\n     155 H           16.0973    -1.1954    39.6106 H             1 RES     \\n     156 H           16.1697     0.1892    38.5463 H             1 RES     \\n     157 C            9.2835     0.6996    36.3102 C             1 RES     \\n     158 H            9.1164     1.3492    37.1439 H             1 RES     \\n     159 H            8.3930     0.1414    36.1085 H             1 RES     \\n     160 H            9.5419     1.2822    35.4500 H             1 RES     \\n     161 C           26.0728    -1.7860     0.2655 C             1 RES     \\n     162 H           26.9083    -1.3707    -0.3171 H             1 RES     \\n     163 H           25.2373    -2.2012     0.8482 H             1 RES     \\n     164 C           25.3669    -0.5873     0.1076 C             1 RES     \\n     165 H           26.2024    -0.1721    -0.4751 H             1 RES     \\n     166 H           24.5314    -1.0026     0.6902 H             1 RES     \\n     167 C           24.6610     0.6113    -0.0504 C             1 RES     \\n     168 H           25.4965     1.0266    -0.6331 H             1 RES     \\n     169 H           23.8255     0.1961     0.5323 H             1 RES     \\n     170 C           23.9551     1.8100    -0.2084 C             1 RES     \\n     171 H           24.7906     2.2252    -0.7911 H             1 RES     \\n     172 H           23.1196     1.3947     0.3743 H             1 RES     \\n     173 C           26.7787    -2.9846     0.4235 C             1 RES     \\n     174 H           25.9660    -3.3885     0.9903 H             1 RES     \\n     175 H           27.7059    -3.2779     0.8701 H             1 RES     \\n     176 H           26.7331    -3.3552    -0.5799 H             1 RES     \\n     177 C           23.2493     3.0086    -0.3663 C             1 RES     \\n     178 H           24.0620     3.4125    -0.9331 H             1 RES     \\n     179 H           22.8587     3.7626     0.2849 H             1 RES     \\n     180 H           22.4788     2.6785    -1.0324 H             1 RES     \\n     181 C           24.5566     1.7370    13.5942 C             1 RES     \\n     182 H           24.4886     2.3097    12.6575 H             1 RES     \\n     183 H           24.6245     1.1643    14.5309 H             1 RES     \\n     184 C           24.8300     0.5745    12.8636 C             1 RES     \\n     185 H           24.7621     1.1472    11.9269 H             1 RES     \\n     186 H           24.8980     0.0018    13.8003 H             1 RES     \\n     187 C           25.1034    -0.5880    12.1330 C             1 RES     \\n     188 H           25.0355    -0.0153    11.1963 H             1 RES     \\n     189 H           25.1714    -1.1607    13.0697 H             1 RES     \\n     190 C           25.3769    -1.7505    11.4023 C             1 RES     \\n     191 H           25.3089    -1.1778    10.4657 H             1 RES     \\n     192 H           25.4448    -2.3232    12.3390 H             1 RES     \\n     193 C           24.2831     2.8995    14.3249 C             1 RES     \\n     194 H           24.3492     2.3424    15.2360 H             1 RES     \\n     195 H           23.4717     3.5943    14.3893 H             1 RES     \\n     196 H           25.1977     3.4328    14.1654 H             1 RES     \\n     197 C           25.6503    -2.9130    10.6717 C             1 RES     \\n     198 H           25.5842    -2.3559     9.7606 H             1 RES     \\n     199 H           25.1834    -3.8671    10.5415 H             1 RES     \\n     200 H           26.6797    -3.0520    10.9313 H             1 RES     \\n     201 C           25.7093    -1.8989    25.5498 C             1 RES     \\n     202 H           25.6157    -2.2358    24.5069 H             1 RES     \\n     203 H           25.8030    -1.5619    26.5928 H             1 RES     \\n     204 C           25.2578    -0.6265    25.1793 C             1 RES     \\n     205 H           25.1642    -0.9635    24.1364 H             1 RES     \\n     206 H           25.3515    -0.2896    26.2222 H             1 RES     \\n     207 C           24.8063     0.6458    24.8087 C             1 RES     \\n     208 H           24.7126     0.3088    23.7658 H             1 RES     \\n     209 H           24.8999     0.9828    25.8517 H             1 RES     \\n     210 C           24.3548     1.9181    24.4382 C             1 RES     \\n     211 H           24.2611     1.5811    23.3953 H             1 RES     \\n     212 H           24.4484     2.2551    25.4811 H             1 RES     \\n     213 C           26.1609    -3.1712    25.9204 C             1 RES     \\n     214 H           26.2520    -2.8434    26.9349 H             1 RES     \\n     215 H           26.9941    -3.7944    25.6704 H             1 RES     \\n     216 H           25.2527    -3.7263    25.8048 H             1 RES     \\n     217 C           23.9032     3.1904    24.0676 C             1 RES     \\n     218 H           23.8121     2.8627    23.0531 H             1 RES     \\n     219 H           24.3012     4.1836    24.0875 H             1 RES     \\n     220 H           22.9391     3.1830    24.5331 H             1 RES     \\n     221 C           23.5880    -0.7984    38.8342 C             1 RES     \\n     222 H           23.9829    -1.8080    38.6480 H             1 RES     \\n     223 H           23.1931     0.2113    39.0204 H             1 RES     \\n     224 C           24.5438    -0.2637    37.9620 C             1 RES     \\n     225 H           24.9387    -1.2733    37.7758 H             1 RES     \\n     226 H           24.1489     0.7460    38.1483 H             1 RES     \\n     227 C           25.4995     0.2710    37.0899 C             1 RES     \\n     228 H           25.8944    -0.7386    36.9037 H             1 RES     \\n     229 H           25.1046     1.2807    37.2761 H             1 RES     \\n     230 C           26.4553     0.8057    36.2177 C             1 RES     \\n     231 H           26.8502    -0.2039    36.0315 H             1 RES     \\n     232 H           26.0604     1.8153    36.4040 H             1 RES     \\n     233 C           22.6323    -1.3330    39.7064 C             1 RES     \\n     234 H           22.2482    -0.3509    39.8875 H             1 RES     \\n     235 H           22.6511    -1.8838    40.6237 H             1 RES     \\n     236 H           22.0049    -1.8372    39.0003 H             1 RES     \\n     237 C           27.4110     1.3404    35.3456 C             1 RES     \\n     238 H           27.7951     0.3583    35.1644 H             1 RES     \\n     239 H           28.2234     2.0323    35.4256 H             1 RES     \\n     240 H           26.7744     1.6299    34.5349 H             1 RES     \\n     241 C           36.7759    -1.2377    -1.5346 C             1 RES     \\n     242 H           36.8825    -2.1139    -0.8782 H             1 RES     \\n     243 H           36.6692    -0.3614    -2.1910 H             1 RES     \\n     244 C           37.2373    -0.4097    -0.5043 C             1 RES     \\n     245 H           37.3440    -1.2860     0.1521 H             1 RES     \\n     246 H           37.1307     0.4665    -1.1607 H             1 RES     \\n     247 C           37.6988     0.4182     0.5260 C             1 RES     \\n     248 H           37.8055    -0.4580     1.1824 H             1 RES     \\n     249 H           37.5921     1.2945    -0.1303 H             1 RES     \\n     250 C           38.1603     1.2462     1.5563 C             1 RES     \\n     251 H           38.2669     0.3700     2.2127 H             1 RES     \\n     252 H           38.0536     2.1224     0.9000 H             1 RES     \\n     253 C           36.3144    -2.0656    -2.5649 C             1 RES     \\n     254 H           36.2107    -1.2133    -3.2034 H             1 RES     \\n     255 H           35.4823    -2.7230    -2.7089 H             1 RES     \\n     256 H           37.2219    -2.5815    -2.8027 H             1 RES     \\n     257 C           38.6217     2.0742     2.5866 C             1 RES     \\n     258 H           38.7255     1.2218     3.2251 H             1 RES     \\n     259 H           38.2273     2.8952     3.1485 H             1 RES     \\n     260 H           39.5793     2.3411     2.1892 H             1 RES     \\n     261 C           35.7835     1.2076    12.5804 C             1 RES     \\n     262 H           35.5009     0.8731    11.5713 H             1 RES     \\n     263 H           36.0661     1.5421    13.5895 H             1 RES     \\n     264 C           36.9158     0.3855    12.5358 C             1 RES     \\n     265 H           36.6332     0.0510    11.5267 H             1 RES     \\n     266 H           37.1984     0.7200    13.5449 H             1 RES     \\n     267 C           38.0482    -0.4365    12.4912 C             1 RES     \\n     268 H           37.7656    -0.7710    11.4821 H             1 RES     \\n     269 H           38.3308    -0.1021    13.5003 H             1 RES     \\n     270 C           39.1805    -1.2586    12.4466 C             1 RES     \\n     271 H           38.8979    -1.5931    11.4375 H             1 RES     \\n     272 H           39.4631    -0.9241    13.4557 H             1 RES     \\n     273 C           34.6512     2.0297    12.6250 C             1 RES     \\n     274 H           34.9261     2.3551    13.6066 H             1 RES     \\n     275 H           33.5921     1.8829    12.5811 H             1 RES     \\n     276 H           34.9383     2.7723    11.9093 H             1 RES     \\n     277 C           40.3129    -2.0807    12.4020 C             1 RES     \\n     278 H           40.0380    -2.4061    11.4204 H             1 RES     \\n     279 H           40.6811    -2.9136    12.9641 H             1 RES     \\n     280 H           41.0762    -1.3336    12.3297 H             1 RES     \\n     281 C           36.4241     1.1185    23.5849 C             1 RES     \\n     282 H           37.2688     1.0447    22.8843 H             1 RES     \\n     283 H           35.5793     1.1923    24.2856 H             1 RES     \\n     284 C           37.1325     0.3539    24.5196 C             1 RES     \\n     285 H           37.9772     0.2801    23.8189 H             1 RES     \\n     286 H           36.2877     0.4277    25.2202 H             1 RES     \\n     287 C           37.8409    -0.4107    25.4542 C             1 RES     \\n     288 H           38.6856    -0.4845    24.7536 H             1 RES     \\n     289 H           36.9961    -0.3369    26.1549 H             1 RES     \\n     290 C           38.5492    -1.1753    26.3889 C             1 RES     \\n     291 H           39.3940    -1.2491    25.6882 H             1 RES     \\n     292 H           37.7045    -1.1015    27.0895 H             1 RES     \\n     293 C           35.7157     1.8831    22.6503 C             1 RES     \\n     294 H           34.8939     1.9549    23.3318 H             1 RES     \\n     295 H           35.3443     1.7339    21.6578 H             1 RES     \\n     296 H           36.2881     2.7872    22.6848 H             1 RES     \\n     297 C           39.2576    -1.9399    27.3235 C             1 RES     \\n     298 H           40.0794    -2.0116    26.6420 H             1 RES     \\n     299 H           39.1162    -2.8812    27.8126 H             1 RES     \\n     300 H           39.4650    -1.1856    28.0545 H             1 RES     \\n     301 C           36.4148    -1.2401    38.8022 C             1 RES     \\n     302 H           37.1748    -1.0860    39.5823 H             1 RES     \\n     303 H           35.6548    -1.3942    38.0220 H             1 RES     \\n     304 C           37.1266    -0.3956    37.9419 C             1 RES     \\n     305 H           37.8866    -0.2415    38.7220 H             1 RES     \\n     306 H           36.3666    -0.5497    37.1617 H             1 RES     \\n     307 C           37.8384     0.4490    37.0816 C             1 RES     \\n     308 H           38.5984     0.6031    37.8618 H             1 RES     \\n     309 H           37.0784     0.2948    36.3015 H             1 RES     \\n     310 C           38.5503     1.2935    36.2213 C             1 RES     \\n     311 H           39.3103     1.4476    37.0015 H             1 RES     \\n     312 H           37.7903     1.1394    35.4412 H             1 RES     \\n     313 C           35.7030    -2.0846    39.6624 C             1 RES     \\n     314 H           34.9637    -2.2345    38.9036 H             1 RES     \\n     315 H           35.2230    -1.9858    40.6138 H             1 RES     \\n     316 H           36.3679    -2.9235    39.6837 H             1 RES     \\n     317 C           39.2621     2.1380    35.3611 C             1 RES     \\n     318 H           40.0014     2.2879    36.1199 H             1 RES     \\n     319 H           39.0708     3.0646    34.8610 H             1 RES     \\n     320 H           39.6178     1.4175    34.6535 H             1 RES     \\n@<TRIPOS>BOND\\n       1        1        2 1\\n       2        3        1 1\\n       3        4        1 1\\n       4       13        1 1\\n       5        5        4 1\\n       6        6        4 1\\n       7        7        4 1\\n       8       14       13 1\\n       9       15       13 1\\n      10       16       13 1\\n      11        8        7 1\\n      12        9        7 1\\n      13       10        7 1\\n      14       11       10 1\\n      15       12       10 1\\n      16       17       10 1\\n      17       18       17 1\\n      18       19       17 1\\n      19       20       17 1\\n      20       21       22 1\\n      21       23       21 1\\n      22       24       21 1\\n      23       33       21 1\\n      24       25       24 1\\n      25       26       24 1\\n      26       27       24 1\\n      27       34       33 1\\n      28       35       33 1\\n      29       36       33 1\\n      30       28       27 1\\n      31       29       27 1\\n      32       30       27 1\\n      33       31       30 1\\n      34       32       30 1\\n      35       37       30 1\\n      36       38       37 1\\n      37       39       37 1\\n      38       40       37 1\\n      39       41       42 1\\n      40       43       41 1\\n      41       44       41 1\\n      42       53       41 1\\n      43       45       44 1\\n      44       46       44 1\\n      45       47       44 1\\n      46       54       53 1\\n      47       55       53 1\\n      48       56       53 1\\n      49       48       47 1\\n      50       49       47 1\\n      51       50       47 1\\n      52       51       50 1\\n      53       52       50 1\\n      54       57       50 1\\n      55       58       57 1\\n      56       59       57 1\\n      57       60       57 1\\n      58       61       62 1\\n      59       63       61 1\\n      60       64       61 1\\n      61       73       61 1\\n      62       65       64 1\\n      63       66       64 1\\n      64       67       64 1\\n      65       74       73 1\\n      66       75       73 1\\n      67       76       73 1\\n      68       68       67 1\\n      69       69       67 1\\n      70       70       67 1\\n      71       71       70 1\\n      72       72       70 1\\n      73       77       70 1\\n      74       78       77 1\\n      75       79       77 1\\n      76       80       77 1\\n      77       81       82 1\\n      78       83       81 1\\n      79       84       81 1\\n      80       93       81 1\\n      81       85       84 1\\n      82       86       84 1\\n      83       87       84 1\\n      84       94       93 1\\n      85       95       93 1\\n      86       96       93 1\\n      87       88       87 1\\n      88       89       87 1\\n      89       90       87 1\\n      90       91       90 1\\n      91       92       90 1\\n      92       97       90 1\\n      93       98       97 1\\n      94       99       97 1\\n      95      100       97 1\\n      96      101      102 1\\n      97      103      101 1\\n      98      104      101 1\\n      99      113      101 1\\n     100      105      104 1\\n     101      106      104 1\\n     102      107      104 1\\n     103      114      113 1\\n     104      115      113 1\\n     105      116      113 1\\n     106      108      107 1\\n     107      109      107 1\\n     108      110      107 1\\n     109      111      110 1\\n     110      112      110 1\\n     111      117      110 1\\n     112      118      117 1\\n     113      119      117 1\\n     114      120      117 1\\n     115      121      122 1\\n     116      123      121 1\\n     117      124      121 1\\n     118      133      121 1\\n     119      125      124 1\\n     120      126      124 1\\n     121      127      124 1\\n     122      134      133 1\\n     123      135      133 1\\n     124      136      133 1\\n     125      128      127 1\\n     126      129      127 1\\n     127      130      127 1\\n     128      131      130 1\\n     129      132      130 1\\n     130      137      130 1\\n     131      138      137 1\\n     132      139      137 1\\n     133      140      137 1\\n     134      141      142 1\\n     135      143      141 1\\n     136      144      141 1\\n     137      153      141 1\\n     138      145      144 1\\n     139      146      144 1\\n     140      147      144 1\\n     141      154      153 1\\n     142      155      153 1\\n     143      156      153 1\\n     144      148      147 1\\n     145      149      147 1\\n     146      150      147 1\\n     147      151      150 1\\n     148      152      150 1\\n     149      157      150 1\\n     150      158      157 1\\n     151      159      157 1\\n     152      160      157 1\\n     153      161      162 1\\n     154      163      161 1\\n     155      164      161 1\\n     156      173      161 1\\n     157      165      164 1\\n     158      166      164 1\\n     159      167      164 1\\n     160      174      173 1\\n     161      175      173 1\\n     162      176      173 1\\n     163      168      167 1\\n     164      169      167 1\\n     165      170      167 1\\n     166      171      170 1\\n     167      172      170 1\\n     168      177      170 1\\n     169      178      177 1\\n     170      179      177 1\\n     171      180      177 1\\n     172      181      182 1\\n     173      183      181 1\\n     174      184      181 1\\n     175      193      181 1\\n     176      185      184 1\\n     177      186      184 1\\n     178      187      184 1\\n     179      194      193 1\\n     180      195      193 1\\n     181      196      193 1\\n     182      188      187 1\\n     183      189      187 1\\n     184      190      187 1\\n     185      191      190 1\\n     186      192      190 1\\n     187      197      190 1\\n     188      198      197 1\\n     189      199      197 1\\n     190      200      197 1\\n     191      201      202 1\\n     192      203      201 1\\n     193      204      201 1\\n     194      213      201 1\\n     195      205      204 1\\n     196      206      204 1\\n     197      207      204 1\\n     198      214      213 1\\n     199      215      213 1\\n     200      216      213 1\\n     201      208      207 1\\n     202      209      207 1\\n     203      210      207 1\\n     204      211      210 1\\n     205      212      210 1\\n     206      217      210 1\\n     207      218      217 1\\n     208      219      217 1\\n     209      220      217 1\\n     210      221      222 1\\n     211      223      221 1\\n     212      224      221 1\\n     213      233      221 1\\n     214      225      224 1\\n     215      226      224 1\\n 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       "        <p id=\"3dmolwarning_1623442348027095\" 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",
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       "\tviewer_1623442348027095.addModel(\"@<TRIPOS>MOLECULE\\nRES\\n320 304 1 0 1\\nSMALL\\nNO_CHARGES\\n@<TRIPOS>CRYSIN\\n   50.0281    13.0507    49.8734    90.0000    90.0000    90.0000  1  1\\n@<TRIPOS>ATOM\\n       1 C           -1.3968    -1.4464     0.6067 C             1 RES     \\n       2 H           -0.6128    -1.9632     1.1796 H             1 RES     \\n       3 H           -2.1808    -0.9296     0.0338 H             1 RES     \\n       4 C           -0.4709    -0.4699     0.2205 C             1 RES     \\n       5 H            0.3131    -0.9867     0.7934 H             1 RES     \\n       6 H           -1.2549     0.0470    -0.3524 H             1 RES     \\n       7 C            0.4550     0.5067    -0.1656 C             1 RES     \\n       8 H            1.2390    -0.0102     0.4073 H             1 RES     \\n       9 H           -0.3290     1.0235    -0.7385 H             1 RES     \\n      10 C            1.3809     1.4832    -0.5518 C             1 RES     \\n      11 H            2.1649     0.9664     0.0211 H             1 RES     \\n      12 H            0.5969     2.0000    -1.1247 H             1 RES     \\n      13 C           -2.3227    -2.4229     0.9929 C             1 RES     \\n      14 H           -3.0853    -1.9202     0.4356 H             1 RES     \\n      15 H           -2.7294    -2.7737     1.9184 H             1 RES     \\n      16 H           -1.9559    -3.2541     0.4265 H             1 RES     \\n      17 C            2.3068     2.4597    -0.9379 C             1 RES     \\n      18 H            3.0694     1.9570    -0.3806 H             1 RES     \\n      19 H            2.4083     3.5171    -0.8084 H             1 RES     \\n      20 H            2.4041     2.2164    -1.9760 H             1 RES     \\n      21 C           -1.1417     1.3845    13.5913 C             1 RES     \\n      22 H           -2.0109     1.1720    12.9514 H             1 RES     \\n      23 H           -0.2726     1.5969    14.2311 H             1 RES     \\n      24 C           -0.3872     0.4453    12.8781 C             1 RES     \\n      25 H           -1.2564     0.2328    12.2383 H             1 RES     \\n      26 H            0.4820     0.6577    13.5180 H             1 RES     \\n      27 C            0.3673    -0.4939    12.1650 C             1 RES     \\n      28 H           -0.5018    -0.7064    11.5252 H             1 RES     \\n      29 H            1.2365    -0.2815    12.8048 H             1 RES     \\n      30 C            1.1219    -1.4331    11.4519 C             1 RES     \\n      31 H            0.2527    -1.6456    10.8120 H             1 RES     \\n      32 H            1.9911    -1.2207    12.0917 H             1 RES     \\n      33 C           -1.8963     2.3237    14.3044 C             1 RES     \\n      34 H           -1.0508     2.5303    14.9268 H             1 RES     \\n      35 H           -2.7834     2.3031    14.9026 H             1 RES     \\n      36 H           -1.9861     3.0871    13.5592 H             1 RES     \\n      37 C            1.8764    -2.3724    10.7387 C             1 RES     \\n      38 H            1.0310    -2.5790    10.1163 H             1 RES     \\n      39 H            2.3824    -3.2868    10.9688 H             1 RES     \\n      40 H            2.5459    -1.7138    10.2244 H             1 RES     \\n      41 C           -1.8968    -0.8665    25.2502 C             1 RES     \\n      42 H           -1.5717    -1.3018    26.2067 H             1 RES     \\n      43 H           -2.2218    -0.4313    24.2937 H             1 RES     \\n      44 C           -0.6396    -0.2704    25.0943 C             1 RES     \\n      45 H           -0.3146    -0.7056    26.0508 H             1 RES     \\n      46 H           -0.9647     0.1648    24.1378 H             1 RES     \\n      47 C            0.6175     0.3257    24.9384 C             1 RES     \\n      48 H            0.9425    -0.1095    25.8949 H             1 RES     \\n      49 H            0.2925     0.7610    23.9819 H             1 RES     \\n      50 C            1.8746     0.9219    24.7825 C             1 RES     \\n      51 H            2.1996     0.4866    25.7390 H             1 RES     \\n      52 H            1.5496     1.3571    23.8260 H             1 RES     \\n      53 C           -3.1539    -1.4627    25.4061 C             1 RES     \\n      54 H           -3.4700    -1.0393    24.4757 H             1 RES     \\n      55 H           -3.9519    -1.4000    26.1163 H             1 RES     \\n      56 H           -2.8870    -2.4890    25.2590 H             1 RES     \\n      57 C            3.1317     1.5180    24.6266 C             1 RES     \\n      58 H            3.4478     1.0946    25.5570 H             1 RES     \\n      59 H            3.5037     2.5181    24.5447 H             1 RES     \\n      60 H            3.5127     0.9283    23.8183 H             1 RES     \\n      61 C           -1.7187     0.7673    36.5680 C             1 RES     \\n      62 H           -2.0066     1.2627    37.5069 H             1 RES     \\n      63 H           -1.4307     0.2718    35.6291 H             1 RES     \\n      64 C           -0.5616     0.2744    37.1830 C             1 RES     \\n      65 H           -0.8496     0.7698    38.1219 H             1 RES     \\n      66 H           -0.2736    -0.2211    36.2441 H             1 RES     \\n      67 C            0.5955    -0.2186    37.7980 C             1 RES     \\n      68 H            0.3075     0.2769    38.7369 H             1 RES     \\n      69 H            0.8835    -0.7140    36.8591 H             1 RES     \\n      70 C            1.7525    -0.7115    38.4130 C             1 RES     \\n      71 H            1.4646    -0.2160    39.3519 H             1 RES     \\n      72 H            2.0405    -1.2069    37.4740 H             1 RES     \\n      73 C           -2.8757     1.2602    35.9530 C             1 RES     \\n      74 H           -2.5956     0.7782    35.0397 H             1 RES     \\n      75 H           -3.2793     2.2275    35.7370 H             1 RES     \\n      76 H           -3.6137     0.6700    36.4563 H             1 RES     \\n      77 C            2.9096    -1.2044    39.0280 C             1 RES     \\n      78 H            2.6295    -0.7224    39.9413 H             1 RES     \\n      79 H            3.9641    -1.1002    38.8782 H             1 RES     \\n      80 H            2.6578    -2.2436    39.0809 H             1 RES     \\n      81 C           12.4681    -0.0189     2.0999 C             1 RES     \\n      82 H           13.4810    -0.4476     2.1115 H             1 RES     \\n      83 H           11.4551     0.4099     2.0884 H             1 RES     \\n      84 C           12.4982     0.0146     0.7007 C             1 RES     \\n      85 H           13.5111    -0.4142     0.7122 H             1 RES     \\n      86 H           11.4852     0.4433     0.6891 H             1 RES     \\n      87 C           12.5283     0.0480    -0.6986 C             1 RES     \\n      88 H           13.5412    -0.3807    -0.6871 H             1 RES     \\n      89 H           11.5153     0.4768    -0.7102 H             1 RES     \\n      90 C           12.5584     0.0815    -2.0979 C             1 RES     \\n      91 H           13.5713    -0.3473    -2.0863 H             1 RES     \\n      92 H           11.5455     0.5102    -2.1094 H             1 RES     \\n      93 C           12.4380    -0.0523     3.4992 C             1 RES     \\n      94 H           11.4527     0.3647     3.4880 H             1 RES     \\n      95 H           13.0044     0.3913     4.2914 H             1 RES     \\n      96 H           12.3762    -1.1100     3.6537 H             1 RES     \\n      97 C           12.5885     0.1149    -3.4972 C             1 RES     \\n      98 H           13.5738    -0.3021    -3.4859 H             1 RES     \\n      99 H           12.5305     0.8736    -4.2497 H             1 RES     \\n     100 H           11.8771    -0.6558    -3.7120 H             1 RES     \\n     101 C           11.1594     1.3281    11.5779 C             1 RES     \\n     102 H           11.9737     1.7105    10.9449 H             1 RES     \\n     103 H           10.3452     0.9457    12.2110 H             1 RES     \\n     104 C           12.0481     0.4272    12.1768 C             1 RES     \\n     105 H           12.8624     0.8096    11.5438 H             1 RES     \\n     106 H           11.2339     0.0448    12.8099 H             1 RES     \\n     107 C           12.9368    -0.4736    12.7758 C             1 RES     \\n     108 H           13.7511    -0.0912    12.1427 H             1 RES     \\n     109 H           12.1226    -0.8560    13.4088 H             1 RES     \\n     110 C           13.8255    -1.3745    13.3747 C             1 RES     \\n     111 H           14.6398    -0.9921    12.7416 H             1 RES     \\n     112 H           13.0113    -1.7568    14.0077 H             1 RES     \\n     113 C           10.2707     2.2289    10.9790 C             1 RES     \\n     114 H            9.4787     1.8570    11.5948 H             1 RES     \\n     115 H            9.9021     2.4025     9.9895 H             1 RES     \\n     116 H           10.6401     3.1467    11.3882 H             1 RES     \\n     117 C           14.7142    -2.2753    13.9736 C             1 RES     \\n     118 H           15.5063    -1.9033    13.3578 H             1 RES     \\n     119 H           14.7934    -3.3396    14.0529 H             1 RES     \\n     120 H           14.7849    -1.8387    14.9486 H             1 RES     \\n     121 C           12.5176    -1.0629    23.1886 C             1 RES     \\n     122 H           13.3813    -1.6467    23.5395 H             1 RES     \\n     123 H           11.6538    -0.4790    22.8377 H             1 RES     \\n     124 C           12.4918    -0.3699    24.4048 C             1 RES     \\n     125 H           13.3555    -0.9537    24.7557 H             1 RES     \\n     126 H           11.6281     0.2139    24.0539 H             1 RES     \\n     127 C           12.4661     0.3231    25.6210 C             1 RES     \\n     128 H           13.3298    -0.2607    25.9719 H             1 RES     \\n     129 H           11.6024     0.9069    25.2700 H             1 RES     \\n     130 C           12.4404     1.0161    26.8372 C             1 RES     \\n     131 H           13.3041     0.4323    27.1881 H             1 RES     \\n     132 H           11.5766     1.5999    26.4862 H             1 RES     \\n     133 C           12.5433    -1.7558    21.9724 C             1 RES     \\n     134 H           11.7031    -1.1879    21.6310 H             1 RES     \\n     135 H           12.4335    -2.7752    21.6657 H             1 RES     \\n     136 H           13.4416    -1.3517    21.5528 H             1 RES     \\n     137 C           12.4146     1.7090    28.0534 C             1 RES     \\n     138 H           13.2548     1.1411    28.3947 H             1 RES     \\n     139 H           11.7160     1.8299    28.8549 H             1 RES     \\n     140 H           12.7456     2.6713    27.7205 H             1 RES     \\n     141 C           14.4097    -0.4615    38.2423 C             1 RES     \\n     142 H           14.2380     0.2063    39.0994 H             1 RES     \\n     143 H           14.5815    -1.1293    37.3853 H             1 RES     \\n     144 C           13.1282    -0.1712    37.7593 C             1 RES     \\n     145 H           12.9564     0.4966    38.6164 H             1 RES     \\n     146 H           13.3000    -0.8390    36.9022 H             1 RES     \\n     147 C           11.8466     0.1191    37.2763 C             1 RES     \\n     148 H           11.6748     0.7868    38.1333 H             1 RES     \\n     149 H           12.0184    -0.5487    36.4192 H             1 RES     \\n     150 C           10.5650     0.4093    36.7933 C             1 RES     \\n     151 H           10.3932     1.0771    37.6503 H             1 RES     \\n     152 H           10.7368    -0.2584    35.9362 H             1 RES     \\n     153 C           15.6913    -0.7518    38.7254 C             1 RES     \\n     154 H           15.8584    -1.4013    37.8917 H             1 RES     \\n     155 H           16.0973    -1.1954    39.6106 H             1 RES     \\n     156 H           16.1697     0.1892    38.5463 H             1 RES     \\n     157 C            9.2835     0.6996    36.3102 C             1 RES     \\n     158 H            9.1164     1.3492    37.1439 H             1 RES     \\n     159 H            8.3930     0.1414    36.1085 H             1 RES     \\n     160 H            9.5419     1.2822    35.4500 H             1 RES     \\n     161 C           26.0728    -1.7860     0.2655 C             1 RES     \\n     162 H           26.9083    -1.3707    -0.3171 H             1 RES     \\n     163 H           25.2373    -2.2012     0.8482 H             1 RES     \\n     164 C           25.3669    -0.5873     0.1076 C             1 RES     \\n     165 H           26.2024    -0.1721    -0.4751 H             1 RES     \\n     166 H           24.5314    -1.0026     0.6902 H             1 RES     \\n     167 C           24.6610     0.6113    -0.0504 C             1 RES     \\n     168 H           25.4965     1.0266    -0.6331 H             1 RES     \\n     169 H           23.8255     0.1961     0.5323 H             1 RES     \\n     170 C           23.9551     1.8100    -0.2084 C             1 RES     \\n     171 H           24.7906     2.2252    -0.7911 H             1 RES     \\n     172 H           23.1196     1.3947     0.3743 H             1 RES     \\n     173 C           26.7787    -2.9846     0.4235 C             1 RES     \\n     174 H           25.9660    -3.3885     0.9903 H             1 RES     \\n     175 H           27.7059    -3.2779     0.8701 H             1 RES     \\n     176 H           26.7331    -3.3552    -0.5799 H             1 RES     \\n     177 C           23.2493     3.0086    -0.3663 C             1 RES     \\n     178 H           24.0620     3.4125    -0.9331 H             1 RES     \\n     179 H           22.8587     3.7626     0.2849 H             1 RES     \\n     180 H           22.4788     2.6785    -1.0324 H             1 RES     \\n     181 C           24.5566     1.7370    13.5942 C             1 RES     \\n     182 H           24.4886     2.3097    12.6575 H             1 RES     \\n     183 H           24.6245     1.1643    14.5309 H             1 RES     \\n     184 C           24.8300     0.5745    12.8636 C             1 RES     \\n     185 H           24.7621     1.1472    11.9269 H             1 RES     \\n     186 H           24.8980     0.0018    13.8003 H             1 RES     \\n     187 C           25.1034    -0.5880    12.1330 C             1 RES     \\n     188 H           25.0355    -0.0153    11.1963 H             1 RES     \\n     189 H           25.1714    -1.1607    13.0697 H             1 RES     \\n     190 C           25.3769    -1.7505    11.4023 C             1 RES     \\n     191 H           25.3089    -1.1778    10.4657 H             1 RES     \\n     192 H           25.4448    -2.3232    12.3390 H             1 RES     \\n     193 C           24.2831     2.8995    14.3249 C             1 RES     \\n     194 H           24.3492     2.3424    15.2360 H             1 RES     \\n     195 H           23.4717     3.5943    14.3893 H             1 RES     \\n     196 H           25.1977     3.4328    14.1654 H             1 RES     \\n     197 C           25.6503    -2.9130    10.6717 C             1 RES     \\n     198 H           25.5842    -2.3559     9.7606 H             1 RES     \\n     199 H           25.1834    -3.8671    10.5415 H             1 RES     \\n     200 H           26.6797    -3.0520    10.9313 H             1 RES     \\n     201 C           25.7093    -1.8989    25.5498 C             1 RES     \\n     202 H           25.6157    -2.2358    24.5069 H             1 RES     \\n     203 H           25.8030    -1.5619    26.5928 H             1 RES     \\n     204 C           25.2578    -0.6265    25.1793 C             1 RES     \\n     205 H           25.1642    -0.9635    24.1364 H             1 RES     \\n     206 H           25.3515    -0.2896    26.2222 H             1 RES     \\n     207 C           24.8063     0.6458    24.8087 C             1 RES     \\n     208 H           24.7126     0.3088    23.7658 H             1 RES     \\n     209 H           24.8999     0.9828    25.8517 H             1 RES     \\n     210 C           24.3548     1.9181    24.4382 C             1 RES     \\n     211 H           24.2611     1.5811    23.3953 H             1 RES     \\n     212 H           24.4484     2.2551    25.4811 H             1 RES     \\n     213 C           26.1609    -3.1712    25.9204 C             1 RES     \\n     214 H           26.2520    -2.8434    26.9349 H             1 RES     \\n     215 H           26.9941    -3.7944    25.6704 H             1 RES     \\n     216 H           25.2527    -3.7263    25.8048 H             1 RES     \\n     217 C           23.9032     3.1904    24.0676 C             1 RES     \\n     218 H           23.8121     2.8627    23.0531 H             1 RES     \\n     219 H           24.3012     4.1836    24.0875 H             1 RES     \\n     220 H           22.9391     3.1830    24.5331 H             1 RES     \\n     221 C           23.5880    -0.7984    38.8342 C             1 RES     \\n     222 H           23.9829    -1.8080    38.6480 H             1 RES     \\n     223 H           23.1931     0.2113    39.0204 H             1 RES     \\n     224 C           24.5438    -0.2637    37.9620 C             1 RES     \\n     225 H           24.9387    -1.2733    37.7758 H             1 RES     \\n     226 H           24.1489     0.7460    38.1483 H             1 RES     \\n     227 C           25.4995     0.2710    37.0899 C             1 RES     \\n     228 H           25.8944    -0.7386    36.9037 H             1 RES     \\n     229 H           25.1046     1.2807    37.2761 H             1 RES     \\n     230 C           26.4553     0.8057    36.2177 C             1 RES     \\n     231 H           26.8502    -0.2039    36.0315 H             1 RES     \\n     232 H           26.0604     1.8153    36.4040 H             1 RES     \\n     233 C           22.6323    -1.3330    39.7064 C             1 RES     \\n     234 H           22.2482    -0.3509    39.8875 H             1 RES     \\n     235 H           22.6511    -1.8838    40.6237 H             1 RES     \\n     236 H           22.0049    -1.8372    39.0003 H             1 RES     \\n     237 C           27.4110     1.3404    35.3456 C             1 RES     \\n     238 H           27.7951     0.3583    35.1644 H             1 RES     \\n     239 H           28.2234     2.0323    35.4256 H             1 RES     \\n     240 H           26.7744     1.6299    34.5349 H             1 RES     \\n     241 C           36.7759    -1.2377    -1.5346 C             1 RES     \\n     242 H           36.8825    -2.1139    -0.8782 H             1 RES     \\n     243 H           36.6692    -0.3614    -2.1910 H             1 RES     \\n     244 C           37.2373    -0.4097    -0.5043 C             1 RES     \\n     245 H           37.3440    -1.2860     0.1521 H             1 RES     \\n     246 H           37.1307     0.4665    -1.1607 H             1 RES     \\n     247 C           37.6988     0.4182     0.5260 C             1 RES     \\n     248 H           37.8055    -0.4580     1.1824 H             1 RES     \\n     249 H           37.5921     1.2945    -0.1303 H             1 RES     \\n     250 C           38.1603     1.2462     1.5563 C             1 RES     \\n     251 H           38.2669     0.3700     2.2127 H             1 RES     \\n     252 H           38.0536     2.1224     0.9000 H             1 RES     \\n     253 C           36.3144    -2.0656    -2.5649 C             1 RES     \\n     254 H           36.2107    -1.2133    -3.2034 H             1 RES     \\n     255 H           35.4823    -2.7230    -2.7089 H             1 RES     \\n     256 H           37.2219    -2.5815    -2.8027 H             1 RES     \\n     257 C           38.6217     2.0742     2.5866 C             1 RES     \\n     258 H           38.7255     1.2218     3.2251 H             1 RES     \\n     259 H           38.2273     2.8952     3.1485 H             1 RES     \\n     260 H           39.5793     2.3411     2.1892 H             1 RES     \\n     261 C           35.7835     1.2076    12.5804 C             1 RES     \\n     262 H           35.5009     0.8731    11.5713 H             1 RES     \\n     263 H           36.0661     1.5421    13.5895 H             1 RES     \\n     264 C           36.9158     0.3855    12.5358 C             1 RES     \\n     265 H           36.6332     0.0510    11.5267 H             1 RES     \\n     266 H           37.1984     0.7200    13.5449 H             1 RES     \\n     267 C           38.0482    -0.4365    12.4912 C             1 RES     \\n     268 H           37.7656    -0.7710    11.4821 H             1 RES     \\n     269 H           38.3308    -0.1021    13.5003 H             1 RES     \\n     270 C           39.1805    -1.2586    12.4466 C             1 RES     \\n     271 H           38.8979    -1.5931    11.4375 H             1 RES     \\n     272 H           39.4631    -0.9241    13.4557 H             1 RES     \\n     273 C           34.6512     2.0297    12.6250 C             1 RES     \\n     274 H           34.9261     2.3551    13.6066 H             1 RES     \\n     275 H           33.5921     1.8829    12.5811 H             1 RES     \\n     276 H           34.9383     2.7723    11.9093 H             1 RES     \\n     277 C           40.3129    -2.0807    12.4020 C             1 RES     \\n     278 H           40.0380    -2.4061    11.4204 H             1 RES     \\n     279 H           40.6811    -2.9136    12.9641 H             1 RES     \\n     280 H           41.0762    -1.3336    12.3297 H             1 RES     \\n     281 C           36.4241     1.1185    23.5849 C             1 RES     \\n     282 H           37.2688     1.0447    22.8843 H             1 RES     \\n     283 H           35.5793     1.1923    24.2856 H             1 RES     \\n     284 C           37.1325     0.3539    24.5196 C             1 RES     \\n     285 H           37.9772     0.2801    23.8189 H             1 RES     \\n     286 H           36.2877     0.4277    25.2202 H             1 RES     \\n     287 C           37.8409    -0.4107    25.4542 C             1 RES     \\n     288 H           38.6856    -0.4845    24.7536 H             1 RES     \\n     289 H           36.9961    -0.3369    26.1549 H             1 RES     \\n     290 C           38.5492    -1.1753    26.3889 C             1 RES     \\n     291 H           39.3940    -1.2491    25.6882 H             1 RES     \\n     292 H           37.7045    -1.1015    27.0895 H             1 RES     \\n     293 C           35.7157     1.8831    22.6503 C             1 RES     \\n     294 H           34.8939     1.9549    23.3318 H             1 RES     \\n     295 H           35.3443     1.7339    21.6578 H             1 RES     \\n     296 H           36.2881     2.7872    22.6848 H             1 RES     \\n     297 C           39.2576    -1.9399    27.3235 C             1 RES     \\n     298 H           40.0794    -2.0116    26.6420 H             1 RES     \\n     299 H           39.1162    -2.8812    27.8126 H             1 RES     \\n     300 H           39.4650    -1.1856    28.0545 H             1 RES     \\n     301 C           36.4148    -1.2401    38.8022 C             1 RES     \\n     302 H           37.1748    -1.0860    39.5823 H             1 RES     \\n     303 H           35.6548    -1.3942    38.0220 H             1 RES     \\n     304 C           37.1266    -0.3956    37.9419 C             1 RES     \\n     305 H           37.8866    -0.2415    38.7220 H             1 RES     \\n     306 H           36.3666    -0.5497    37.1617 H             1 RES     \\n     307 C           37.8384     0.4490    37.0816 C             1 RES     \\n     308 H           38.5984     0.6031    37.8618 H             1 RES     \\n     309 H           37.0784     0.2948    36.3015 H             1 RES     \\n     310 C           38.5503     1.2935    36.2213 C             1 RES     \\n     311 H           39.3103     1.4476    37.0015 H             1 RES     \\n     312 H           37.7903     1.1394    35.4412 H             1 RES     \\n     313 C           35.7030    -2.0846    39.6624 C             1 RES     \\n     314 H           34.9637    -2.2345    38.9036 H             1 RES     \\n     315 H           35.2230    -1.9858    40.6138 H             1 RES     \\n     316 H           36.3679    -2.9235    39.6837 H             1 RES     \\n     317 C           39.2621     2.1380    35.3611 C             1 RES     \\n     318 H           40.0014     2.2879    36.1199 H             1 RES     \\n     319 H           39.0708     3.0646    34.8610 H             1 RES     \\n     320 H           39.6178     1.4175    34.6535 H             1 RES     \\n@<TRIPOS>BOND\\n       1        1        2 1\\n       2        3        1 1\\n       3        4        1 1\\n       4       13        1 1\\n       5        5        4 1\\n       6        6        4 1\\n       7        7        4 1\\n       8       14       13 1\\n       9       15       13 1\\n      10       16       13 1\\n      11        8        7 1\\n      12        9        7 1\\n      13       10        7 1\\n      14       11       10 1\\n      15       12       10 1\\n      16       17       10 1\\n      17       18       17 1\\n      18       19       17 1\\n      19       20       17 1\\n      20       21       22 1\\n      21       23       21 1\\n      22       24       21 1\\n      23       33       21 1\\n      24       25       24 1\\n      25       26       24 1\\n      26       27       24 1\\n      27       34       33 1\\n      28       35       33 1\\n      29       36       33 1\\n      30       28       27 1\\n      31       29       27 1\\n      32       30       27 1\\n      33       31       30 1\\n      34       32       30 1\\n      35       37       30 1\\n      36       38       37 1\\n      37       39       37 1\\n      38       40       37 1\\n      39       41       42 1\\n      40       43       41 1\\n      41       44       41 1\\n      42       53       41 1\\n      43       45       44 1\\n      44       46       44 1\\n      45       47       44 1\\n      46       54       53 1\\n      47       55       53 1\\n      48       56       53 1\\n      49       48       47 1\\n      50       49       47 1\\n      51       50       47 1\\n      52       51       50 1\\n      53       52       50 1\\n      54       57       50 1\\n      55       58       57 1\\n      56       59       57 1\\n      57       60       57 1\\n      58       61       62 1\\n      59       63       61 1\\n      60       64       61 1\\n      61       73       61 1\\n      62       65       64 1\\n      63       66       64 1\\n      64       67       64 1\\n      65       74       73 1\\n      66       75       73 1\\n      67       76       73 1\\n      68       68       67 1\\n      69       69       67 1\\n      70       70       67 1\\n      71       71       70 1\\n      72       72       70 1\\n      73       77       70 1\\n      74       78       77 1\\n      75       79       77 1\\n      76       80       77 1\\n      77       81       82 1\\n      78       83       81 1\\n      79       84       81 1\\n      80       93       81 1\\n      81       85       84 1\\n      82       86       84 1\\n      83       87       84 1\\n      84       94       93 1\\n      85       95       93 1\\n      86       96       93 1\\n      87       88       87 1\\n      88       89       87 1\\n      89       90       87 1\\n      90       91       90 1\\n      91       92       90 1\\n      92       97       90 1\\n      93       98       97 1\\n      94       99       97 1\\n      95      100       97 1\\n      96      101      102 1\\n      97      103      101 1\\n      98      104      101 1\\n      99      113      101 1\\n     100      105      104 1\\n     101      106      104 1\\n     102      107      104 1\\n     103      114      113 1\\n     104      115      113 1\\n     105      116      113 1\\n     106      108      107 1\\n     107      109      107 1\\n     108      110      107 1\\n     109      111      110 1\\n     110      112      110 1\\n     111      117      110 1\\n     112      118      117 1\\n     113      119      117 1\\n     114      120      117 1\\n     115      121      122 1\\n     116      123      121 1\\n     117      124      121 1\\n     118      133      121 1\\n     119      125      124 1\\n     120      126      124 1\\n     121      127      124 1\\n     122      134      133 1\\n     123      135      133 1\\n     124      136      133 1\\n     125      128      127 1\\n     126      129      127 1\\n     127      130      127 1\\n     128      131      130 1\\n     129      132      130 1\\n     130      137      130 1\\n     131      138      137 1\\n     132      139      137 1\\n     133      140      137 1\\n     134      141      142 1\\n     135      143      141 1\\n     136      144      141 1\\n     137      153      141 1\\n     138      145      144 1\\n     139      146      144 1\\n     140      147      144 1\\n     141      154      153 1\\n     142      155      153 1\\n     143      156      153 1\\n     144      148      147 1\\n     145      149      147 1\\n     146      150      147 1\\n     147      151      150 1\\n     148      152      150 1\\n     149      157      150 1\\n     150      158      157 1\\n     151      159      157 1\\n     152      160      157 1\\n     153      161      162 1\\n     154      163      161 1\\n     155      164      161 1\\n     156      173      161 1\\n     157      165      164 1\\n     158      166      164 1\\n     159      167      164 1\\n     160      174      173 1\\n     161      175      173 1\\n     162      176      173 1\\n     163      168      167 1\\n     164      169      167 1\\n     165      170      167 1\\n     166      171      170 1\\n     167      172      170 1\\n     168      177      170 1\\n     169      178      177 1\\n     170      179      177 1\\n     171      180      177 1\\n     172      181      182 1\\n     173      183      181 1\\n     174      184      181 1\\n     175      193      181 1\\n     176      185      184 1\\n     177      186      184 1\\n     178      187      184 1\\n     179      194      193 1\\n     180      195      193 1\\n     181      196      193 1\\n     182      188      187 1\\n     183      189      187 1\\n     184      190      187 1\\n     185      191      190 1\\n     186      192      190 1\\n     187      197      190 1\\n     188      198      197 1\\n     189      199      197 1\\n     190      200      197 1\\n     191      201      202 1\\n     192      203      201 1\\n     193      204      201 1\\n     194      213      201 1\\n     195      205      204 1\\n     196      206      204 1\\n     197      207      204 1\\n     198      214      213 1\\n     199      215      213 1\\n     200      216      213 1\\n     201      208      207 1\\n     202      209      207 1\\n     203      210      207 1\\n     204      211      210 1\\n     205      212      210 1\\n     206      217      210 1\\n     207      218      217 1\\n     208      219      217 1\\n     209      220      217 1\\n     210      221      222 1\\n     211      223      221 1\\n     212      224      221 1\\n     213      233      221 1\\n     214      225      224 1\\n     215      226      224 1\\n     216      227      224 1\\n     217      234      233 1\\n     218      235      233 1\\n     219      236      233 1\\n     220      228      227 1\\n     221      229      227 1\\n     222      230      227 1\\n     223      231      230 1\\n     224      232      230 1\\n     225      237      230 1\\n     226      238      237 1\\n     227      239      237 1\\n     228      240      237 1\\n     229      241      242 1\\n     230      243      241 1\\n     231      244      241 1\\n     232      253      241 1\\n     233      245      244 1\\n     234      246      244 1\\n     235      247      244 1\\n     236      254      253 1\\n     237      255      253 1\\n     238      256      253 1\\n     239      248      247 1\\n     240      249      247 1\\n     241      250      247 1\\n     242      251      250 1\\n     243      252      250 1\\n     244      257      250 1\\n     245      258      257 1\\n     246      259      257 1\\n     247      260      257 1\\n     248      261      262 1\\n     249      263      261 1\\n     250      264      261 1\\n     251      273      261 1\\n     252      265      264 1\\n     253      266      264 1\\n     254      267      264 1\\n     255      274      273 1\\n     256      275      273 1\\n     257      276      273 1\\n     258      268      267 1\\n     259      269      267 1\\n     260      270      267 1\\n     261      271      270 1\\n     262      272      270 1\\n     263      277      270 1\\n     264      278      277 1\\n     265      279      277 1\\n     266      280      277 1\\n     267      281      282 1\\n     268      283      281 1\\n     269      284      281 1\\n     270      293      281 1\\n     271      285      284 1\\n     272      286      284 1\\n     273      287      284 1\\n     274      294      293 1\\n     275      295      293 1\\n     276      296      293 1\\n     277      288      287 1\\n     278      289      287 1\\n     279      290      287 1\\n     280      291      290 1\\n     281      292      290 1\\n     282      297      290 1\\n     283      298      297 1\\n     284      299      297 1\\n     285      300      297 1\\n     286      301      302 1\\n     287      303      301 1\\n     288      304      301 1\\n     289      313      301 1\\n     290      305      304 1\\n     291      306      304 1\\n     292      307      304 1\\n     293      314      313 1\\n     294      315      313 1\\n     295      316      313 1\\n     296      308      307 1\\n     297      309      307 1\\n     298      310      307 1\\n     299      311      310 1\\n     300      312      310 1\\n     301      317      310 1\\n     302      318      317 1\\n     303      319      317 1\\n     304      320      317 1\\n@<TRIPOS>SUBSTRUCTURE\\n       1 RES             1 RESIDUE    0 **** ROOT      0\\n\",\"mol2\");\n",
       "\tviewer_1623442348027095.setStyle({\"stick\": {\"radius\": 0.2, \"color\": \"grey\"}, \"sphere\": {\"scale\": 0.3, \"colorscheme\": {}}});\n",
       "\tviewer_1623442348027095.zoomTo();\n",
       "viewer_1623442348027095.render();\n",
       "});\n",
       "</script>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "text/plain": [
       "<py3Dmol.view at 0x7feda8e62040>"
      ]
     },
     "execution_count": 6,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "import random\n",
    "from numpy import pi\n",
    "box_of_hexanes = mb.Compound()\n",
    "\n",
    "grid3d = mb.Grid3DPattern(4, 1, 4)\n",
    "\n",
    "rnd = random.Random()\n",
    "rnd.seed(123)\n",
    "    \n",
    "grid3d.scale(5.0)\n",
    "for position in grid3d:\n",
    "    temp_hexane = mb.clone(hexane)\n",
    "    #randomly rotate around each of the axes\n",
    "    temp_hexane.spin(rnd.uniform(0, 2 * pi), around=[1,0,0])\n",
    "    temp_hexane.spin(rnd.uniform(0, 2 * pi), around=[0,1,0])\n",
    "    temp_hexane.spin(rnd.uniform(0, 2 * pi), around=[0,0,1])\n",
    "    temp_hexane.translate_to(position)\n",
    "    box_of_hexanes.add(temp_hexane)\n",
    "\n",
    "box_of_hexanes.visualize()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Using Packmol"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "In cases where it may be desirable to create randomized initial configurations, especially one of higher density, mBuild can interface with [packmol](http://www.ime.unicamp.br/~martinez/packmol) using the `fill_box` routine.\n",
    "\n",
    "Let's take a look at the docstring for the `fill_box` function. Note that several optional arguments are available including a `seed` for PACKMOL's random number generator and `overlap` to control how close any two particles may be."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Help on function fill_box in module mbuild.packing:\n",
      "\n",
      "fill_box(compound, n_compounds=None, box=None, density=None, overlap=0.2, seed=12345, sidemax=100.0, edge=0.2, compound_ratio=None, aspect_ratio=None, fix_orientation=False, temp_file=None, update_port_locations=False)\n",
      "    Fill a box with an `mbuild.compound` or `Compound` s using PACKMOL.\n",
      "    \n",
      "    `fill_box` takes a single `Compound` or a list of `Compound` s and\n",
      "    returns a `Compound` that has been filled to specification by PACKMOL.\n",
      "    \n",
      "    When filling a system, two arguments of `n_compounds` , `box` , and\n",
      "    `density` must be specified.\n",
      "    \n",
      "    If `n_compounds` and `box` are not None, the specified number of\n",
      "    compounds will be inserted into a box of the specified size.\n",
      "    \n",
      "    If `n_compounds` and `density` are not None, the corresponding box size\n",
      "    will be calculated internally. In this case, `n_compounds` must be an int\n",
      "    and not a list of int.\n",
      "    \n",
      "    If `box` and `density` are not None, the corresponding number of\n",
      "    compounds will be calculated internally.\n",
      "    \n",
      "    For the cases in which `box` is not specified but generated internally,\n",
      "    the default behavior is to calculate a cubic box. Optionally,\n",
      "    `aspect_ratio` can be passed to generate a non-cubic box.\n",
      "    \n",
      "    Parameters\n",
      "    ----------\n",
      "    compound : mb.Compound or list of mb.Compound\n",
      "        Compound or list of compounds to fill in box.\n",
      "    n_compounds : int or list of int\n",
      "        Number of compounds to be filled in box.\n",
      "    box : mb.Box\n",
      "        Box to be filled by compounds.\n",
      "    density : float, units :math:`kg/m^3` , default=None\n",
      "        Target density for the system in macroscale units. If not None, one of\n",
      "        `n_compounds` or `box` , but not both, must be specified.\n",
      "    overlap : float, units nm, default=0.2\n",
      "        Minimum separation between atoms of different molecules.\n",
      "    seed : int, default=12345\n",
      "        Random seed to be passed to PACKMOL.\n",
      "    sidemax : float, optional, default=100.0\n",
      "        Needed to build an initial approximation of the molecule distribution in\n",
      "        PACKMOL. All system coordinates must fit with in +/- sidemax, so\n",
      "        increase sidemax accordingly to your final box size.\n",
      "    edge : float, units nm, default=0.2\n",
      "        Buffer at the edge of the box to not place molecules. This is necessary\n",
      "        in some systems because PACKMOL does not account for periodic boundary\n",
      "        conditions in its optimization.\n",
      "    compound_ratio : list, default=None\n",
      "        Ratio of number of each compound to be put in box. Only used in the case\n",
      "        of `density` and `box` having been specified, `n_compounds` not\n",
      "        specified, and more than one `compound` .\n",
      "    aspect_ratio : list of float\n",
      "        If a non-cubic box is desired, the ratio of box lengths in the x, y, and\n",
      "        z directions.\n",
      "    fix_orientation : bool or list of bools\n",
      "        Specify that compounds should not be rotated when filling the box,\n",
      "        default=False.\n",
      "    temp_file : str, default=None\n",
      "        File name to write PACKMOL raw output to.\n",
      "    update_port_locations : bool, default=False\n",
      "        After packing, port locations can be updated, but since compounds can be\n",
      "        rotated, port orientation may be incorrect.\n",
      "    \n",
      "    Returns\n",
      "    -------\n",
      "    filled : mb.Compound\n",
      "\n"
     ]
    }
   ],
   "source": [
    "help(mb.fill_box)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Here, first define a box (again, note, dimensions are in nanometers) and use the `fill_box` command to create `n` copies of our hexane molecule (here set to be 10)."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "application/3dmoljs_load.v0": "<div id=\"3dmolviewer_1623442348491269\"  style=\"position: relative; width: 640px; height: 480px\">\n        <p id=\"3dmolwarning_1623442348491269\" 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    var tag = document.createElement('script');\n    tag.src = uri;\n    tag.async = true;\n    tag.onload = () => {\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://3dmol.org/build/3Dmol.js');\n}\n\nvar viewer_1623442348491269 = null;\nvar warn = document.getElementById(\"3dmolwarning_1623442348491269\");\nif(warn) {\n    warn.parentNode.removeChild(warn);\n}\n$3Dmolpromise.then(function() {\nviewer_1623442348491269 = $3Dmol.createViewer($(\"#3dmolviewer_1623442348491269\"),{backgroundColor:\"white\"});\nviewer_1623442348491269.zoomTo();\n\tviewer_1623442348491269.addModel(\"@<TRIPOS>MOLECULE\\nRES\\n200 190 1 0 1\\nSMALL\\nNO_CHARGES\\n@<TRIPOS>CRYSIN\\n   50.0000    50.0000    50.0000    90.0000    90.0000    90.0000  1  1\\n@<TRIPOS>ATOM\\n       1 C           22.1313    21.0955    16.0208 C             1 RES     \\n       2 H           22.8517    21.0625    15.1902 H             1 RES     \\n       3 H           21.4110    21.1284    16.8515 H             1 RES     \\n       4 C           21.3454    20.1319    15.3775 C             1 RES     \\n       5 H           22.0658    20.0990    14.5468 H             1 RES     \\n       6 H           20.6251    20.1649    16.2082 H             1 RES     \\n       7 C           20.5595    19.1684    14.7342 C             1 RES     \\n       8 H           21.2799    19.1354    13.9035 H             1 RES     \\n       9 H           19.8391    19.2013    15.5648 H             1 RES     \\n      10 C           19.7736    18.2048    14.0908 C             1 RES     \\n      11 H           20.4939    18.1719    13.2602 H             1 RES     \\n      12 H           19.0532    18.2378    14.9215 H             1 RES     \\n      13 C           22.9173    22.0590    16.6642 C             1 RES     \\n      14 H           22.2166    22.0911    17.4722 H             1 RES     \\n      15 H           23.2524    23.0509    16.4427 H             1 RES     \\n      16 H           23.7551    21.4531    16.9420 H             1 RES     \\n      17 C           18.9876    17.2413    13.4475 C             1 RES     \\n      18 H           19.6884    17.2092    12.6395 H             1 RES     \\n      19 H           17.9918    17.1960    13.0584 H             1 RES     \\n      20 H           19.1547    16.4076    14.0981 H             1 RES     \\n      21 C           17.7720     7.8596    15.5005 C             1 RES     \\n      22 H           17.8026     7.0953    16.2910 H             1 RES     \\n      23 H           17.7415     8.6238    14.7099 H             1 RES     \\n      24 C           17.1901     8.7637    16.3970 C             1 RES     \\n      25 H           17.2206     7.9994    17.1876 H             1 RES     \\n      26 H           17.1595     9.5280    15.6065 H             1 RES     \\n      27 C           16.6081     9.6678    17.2936 C             1 RES     \\n      28 H           16.6387     8.9035    18.0842 H             1 RES     \\n      29 H           16.5776    10.4321    16.5031 H             1 RES     \\n      30 C           16.0262    10.5720    18.1902 C             1 RES     \\n      31 H           16.0567     9.8077    18.9808 H             1 RES     \\n      32 H           15.9956    11.3362    17.3997 H             1 RES     \\n      33 C           18.3540     6.9554    14.6039 C             1 RES     \\n      34 H           18.3242     7.6989    13.8349 H             1 RES     \\n      35 H           18.0899     6.0041    14.1910 H             1 RES     \\n      36 H           19.3418     6.9048    15.0135 H             1 RES     \\n      37 C           15.4443    11.4761    19.0868 C             1 RES     \\n      38 H           15.4740    10.7326    19.8558 H             1 RES     \\n      39 H           14.5210    12.0141    19.1459 H             1 RES     \\n      40 H           16.2618    12.1553    19.2152 H             1 RES     \\n      41 C           27.2045    13.9056     4.7542 C             1 RES     \\n      42 H           27.3137    14.9950     4.8605 H             1 RES     \\n      43 H           27.0953    12.8162     4.6479 H             1 RES     \\n      44 C           25.8390    14.0681     4.4913 C             1 RES     \\n      45 H           25.9482    15.1575     4.5976 H             1 RES     \\n      46 H           25.7298    12.9787     4.3851 H             1 RES     \\n      47 C           24.4735    14.2306     4.2285 C             1 RES     \\n      48 H           24.5827    15.3200     4.3348 H             1 RES     \\n      49 H           24.3644    13.1412     4.1222 H             1 RES     \\n      50 C           23.1081    14.3931     3.9656 C             1 RES     \\n      51 H           23.2172    15.4825     4.0719 H             1 RES     \\n      52 H           22.9989    13.3037     3.8594 H             1 RES     \\n      53 C           28.5699    13.7431     5.0171 C             1 RES     \\n      54 H           28.4637    12.6834     4.9137 H             1 RES     \\n      55 H           29.2267    13.9581     5.8342 H             1 RES     \\n      56 H           28.9777    14.1507     4.1149 H             1 RES     \\n      57 C           21.7426    14.5556     3.7028 C             1 RES     \\n      58 H           21.8488    15.6153     3.8062 H             1 RES     \\n      59 H           20.8284    14.2419     4.1622 H             1 RES     \\n      60 H           21.7264    14.2981     2.6637 H             1 RES     \\n      61 C           16.8018    19.0181    37.5819 C             1 RES     \\n      62 H           17.6917    19.0631    38.2269 H             1 RES     \\n      63 H           15.9119    18.9731    36.9368 H             1 RES     \\n      64 C           16.2937    17.9681    38.3561 C             1 RES     \\n      65 H           17.1836    18.0131    39.0011 H             1 RES     \\n      66 H           15.4038    17.9231    37.7110 H             1 RES     \\n      67 C           15.7856    16.9182    39.1303 C             1 RES     \\n      68 H           16.6755    16.9631    39.7753 H             1 RES     \\n      69 H           14.8957    16.8732    38.4853 H             1 RES     \\n      70 C           15.2775    15.8682    39.9045 C             1 RES     \\n      71 H           16.1674    15.9132    40.5495 H             1 RES     \\n      72 H           14.3876    15.8232    39.2595 H             1 RES     \\n      73 C           17.3099    20.0680    36.8076 C             1 RES     \\n      74 H           16.4442    20.0243    36.1802 H             1 RES     \\n      75 H           18.1797    20.2283    36.2052 H             1 RES     \\n      76 H           17.2052    20.8740    37.5046 H             1 RES     \\n      77 C           14.7694    14.8182    40.6787 C             1 RES     \\n      78 H           15.6350    14.8620    41.3061 H             1 RES     \\n      79 H           14.5034    13.7958    40.5081 H             1 RES     \\n      80 H           13.9557    15.3235    41.1572 H             1 RES     \\n      81 C            9.5139    24.0542    33.0924 C             1 RES     \\n      82 H            8.4243    24.0470    32.9417 H             1 RES     \\n      83 H           10.6035    24.0613    33.2431 H             1 RES     \\n      84 C            9.4878    22.6777    33.3466 C             1 RES     \\n      85 H            8.3982    22.6706    33.1959 H             1 RES     \\n      86 H           10.5774    22.6849    33.4973 H             1 RES     \\n      87 C            9.4617    21.3012    33.6007 C             1 RES     \\n      88 H            8.3721    21.2941    33.4500 H             1 RES     \\n      89 H           10.5513    21.3084    33.7514 H             1 RES     \\n      90 C            9.4356    19.9247    33.8549 C             1 RES     \\n      91 H            8.3460    19.9176    33.7042 H             1 RES     \\n      92 H           10.5252    19.9319    34.0056 H             1 RES     \\n      93 C            9.5400    25.4307    32.8383 C             1 RES     \\n      94 H           10.5999    25.4376    32.9849 H             1 RES     \\n      95 H            9.1120    26.3035    33.2856 H             1 RES     \\n      96 H            9.3247    25.4252    31.7895 H             1 RES     \\n      97 C            9.4095    18.5482    34.1090 C             1 RES     \\n      98 H            8.3496    18.5413    33.9624 H             1 RES     \\n      99 H            9.6600    17.9136    34.9334 H             1 RES     \\n     100 H            9.8947    18.1915    33.2238 H             1 RES     \\n     101 C            6.8182    35.2747    35.4273 C             1 RES     \\n     102 H            6.5913    35.3798    36.4985 H             1 RES     \\n     103 H            7.0451    35.1696    34.3561 H             1 RES     \\n     104 C            7.4214    34.0362    35.6766 C             1 RES     \\n     105 H            7.1945    34.1413    36.7478 H             1 RES     \\n     106 H            7.6483    33.9311    34.6054 H             1 RES     \\n     107 C            8.0245    32.7976    35.9259 C             1 RES     \\n     108 H            7.7976    32.9027    36.9971 H             1 RES     \\n     109 H            8.2514    32.6925    34.8547 H             1 RES     \\n     110 C            8.6277    31.5591    36.1751 C             1 RES     \\n     111 H            8.4008    31.6641    37.2463 H             1 RES     \\n     112 H            8.8546    31.4540    35.1039 H             1 RES     \\n     113 C            6.2150    36.5133    35.1781 C             1 RES     \\n     114 H            6.4357    36.4111    34.1361 H             1 RES     \\n     115 H            6.3837    37.5257    35.4811 H             1 RES     \\n     116 H            5.1910    36.2544    35.3531 H             1 RES     \\n     117 C            9.2309    30.3205    36.4244 C             1 RES     \\n     118 H            9.0102    30.4227    37.4664 H             1 RES     \\n     119 H           10.2096    29.9040    36.3060 H             1 RES     \\n     120 H            8.5102    29.6732    35.9687 H             1 RES     \\n     121 C           40.3004    18.3678    40.7610 C             1 RES     \\n     122 H           41.1766    17.7065    40.8311 H             1 RES     \\n     123 H           39.4241    19.0291    40.6909 H             1 RES     \\n     124 C           40.8442    19.1934    41.7523 C             1 RES    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       "        <p id=\"3dmolwarning_1623442348491269\" 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",
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       "viewer_1623442348491269 = $3Dmol.createViewer($(\"#3dmolviewer_1623442348491269\"),{backgroundColor:\"white\"});\n",
       "viewer_1623442348491269.zoomTo();\n",
       "\tviewer_1623442348491269.addModel(\"@<TRIPOS>MOLECULE\\nRES\\n200 190 1 0 1\\nSMALL\\nNO_CHARGES\\n@<TRIPOS>CRYSIN\\n   50.0000    50.0000    50.0000    90.0000    90.0000    90.0000  1  1\\n@<TRIPOS>ATOM\\n       1 C           22.1313    21.0955    16.0208 C             1 RES     \\n       2 H           22.8517    21.0625    15.1902 H             1 RES     \\n       3 H           21.4110    21.1284    16.8515 H             1 RES     \\n       4 C           21.3454    20.1319    15.3775 C             1 RES     \\n       5 H           22.0658    20.0990    14.5468 H             1 RES     \\n       6 H           20.6251    20.1649    16.2082 H             1 RES     \\n       7 C           20.5595    19.1684    14.7342 C             1 RES     \\n       8 H           21.2799    19.1354    13.9035 H             1 RES     \\n       9 H           19.8391    19.2013    15.5648 H             1 RES     \\n      10 C           19.7736    18.2048    14.0908 C             1 RES     \\n      11 H           20.4939    18.1719    13.2602 H             1 RES     \\n      12 H           19.0532    18.2378    14.9215 H             1 RES     \\n      13 C           22.9173    22.0590    16.6642 C             1 RES     \\n      14 H           22.2166    22.0911    17.4722 H             1 RES     \\n      15 H           23.2524    23.0509    16.4427 H             1 RES     \\n      16 H           23.7551    21.4531    16.9420 H             1 RES     \\n      17 C           18.9876    17.2413    13.4475 C             1 RES     \\n      18 H           19.6884    17.2092    12.6395 H             1 RES     \\n      19 H           17.9918    17.1960    13.0584 H             1 RES     \\n      20 H           19.1547    16.4076    14.0981 H             1 RES     \\n      21 C           17.7720     7.8596    15.5005 C             1 RES     \\n      22 H           17.8026     7.0953    16.2910 H             1 RES     \\n      23 H           17.7415     8.6238    14.7099 H             1 RES     \\n      24 C           17.1901     8.7637    16.3970 C             1 RES     \\n      25 H           17.2206     7.9994    17.1876 H             1 RES     \\n      26 H           17.1595     9.5280    15.6065 H             1 RES     \\n      27 C           16.6081     9.6678    17.2936 C             1 RES     \\n      28 H           16.6387     8.9035    18.0842 H             1 RES     \\n      29 H           16.5776    10.4321    16.5031 H             1 RES     \\n      30 C           16.0262    10.5720    18.1902 C             1 RES     \\n      31 H           16.0567     9.8077    18.9808 H             1 RES     \\n      32 H           15.9956    11.3362    17.3997 H             1 RES     \\n      33 C           18.3540     6.9554    14.6039 C             1 RES     \\n      34 H           18.3242     7.6989    13.8349 H             1 RES     \\n      35 H           18.0899     6.0041    14.1910 H             1 RES     \\n      36 H           19.3418     6.9048    15.0135 H             1 RES     \\n      37 C           15.4443    11.4761    19.0868 C             1 RES     \\n      38 H           15.4740    10.7326    19.8558 H             1 RES     \\n      39 H           14.5210    12.0141    19.1459 H             1 RES     \\n      40 H           16.2618    12.1553    19.2152 H             1 RES     \\n      41 C           27.2045    13.9056     4.7542 C             1 RES     \\n      42 H           27.3137    14.9950     4.8605 H             1 RES     \\n      43 H           27.0953    12.8162     4.6479 H             1 RES     \\n      44 C           25.8390    14.0681     4.4913 C             1 RES     \\n      45 H           25.9482    15.1575     4.5976 H             1 RES     \\n      46 H           25.7298    12.9787     4.3851 H             1 RES     \\n      47 C           24.4735    14.2306     4.2285 C             1 RES     \\n      48 H           24.5827    15.3200     4.3348 H             1 RES     \\n      49 H           24.3644    13.1412     4.1222 H             1 RES     \\n      50 C           23.1081    14.3931     3.9656 C             1 RES     \\n      51 H           23.2172    15.4825     4.0719 H             1 RES     \\n      52 H           22.9989    13.3037     3.8594 H             1 RES     \\n      53 C           28.5699    13.7431     5.0171 C             1 RES     \\n      54 H           28.4637    12.6834     4.9137 H             1 RES     \\n      55 H           29.2267    13.9581     5.8342 H             1 RES     \\n      56 H           28.9777    14.1507     4.1149 H             1 RES     \\n      57 C           21.7426    14.5556     3.7028 C             1 RES     \\n      58 H           21.8488    15.6153     3.8062 H             1 RES     \\n      59 H           20.8284    14.2419     4.1622 H             1 RES     \\n      60 H           21.7264    14.2981     2.6637 H             1 RES     \\n      61 C           16.8018    19.0181    37.5819 C             1 RES     \\n      62 H           17.6917    19.0631    38.2269 H             1 RES     \\n      63 H           15.9119    18.9731    36.9368 H             1 RES     \\n      64 C           16.2937    17.9681    38.3561 C             1 RES     \\n      65 H           17.1836    18.0131    39.0011 H             1 RES     \\n      66 H           15.4038    17.9231    37.7110 H             1 RES     \\n      67 C           15.7856    16.9182    39.1303 C             1 RES     \\n      68 H           16.6755    16.9631    39.7753 H             1 RES     \\n      69 H           14.8957    16.8732    38.4853 H             1 RES     \\n      70 C           15.2775    15.8682    39.9045 C             1 RES     \\n      71 H           16.1674    15.9132    40.5495 H             1 RES     \\n      72 H           14.3876    15.8232    39.2595 H             1 RES     \\n      73 C           17.3099    20.0680    36.8076 C             1 RES     \\n      74 H           16.4442    20.0243    36.1802 H             1 RES     \\n      75 H           18.1797    20.2283    36.2052 H             1 RES     \\n      76 H           17.2052    20.8740    37.5046 H             1 RES     \\n      77 C           14.7694    14.8182    40.6787 C             1 RES     \\n      78 H           15.6350    14.8620    41.3061 H             1 RES     \\n      79 H           14.5034    13.7958    40.5081 H             1 RES     \\n      80 H           13.9557    15.3235    41.1572 H             1 RES     \\n      81 C            9.5139    24.0542    33.0924 C             1 RES     \\n      82 H            8.4243    24.0470    32.9417 H             1 RES     \\n      83 H           10.6035    24.0613    33.2431 H             1 RES     \\n      84 C            9.4878    22.6777    33.3466 C             1 RES     \\n      85 H            8.3982    22.6706    33.1959 H             1 RES     \\n      86 H           10.5774    22.6849    33.4973 H             1 RES     \\n      87 C            9.4617    21.3012    33.6007 C             1 RES     \\n      88 H            8.3721    21.2941    33.4500 H             1 RES     \\n      89 H           10.5513    21.3084    33.7514 H             1 RES     \\n      90 C            9.4356    19.9247    33.8549 C             1 RES     \\n      91 H            8.3460    19.9176    33.7042 H             1 RES     \\n      92 H           10.5252    19.9319    34.0056 H             1 RES     \\n      93 C            9.5400    25.4307    32.8383 C             1 RES     \\n      94 H           10.5999    25.4376    32.9849 H             1 RES     \\n      95 H            9.1120    26.3035    33.2856 H             1 RES     \\n      96 H            9.3247    25.4252    31.7895 H             1 RES     \\n      97 C            9.4095    18.5482    34.1090 C             1 RES     \\n      98 H            8.3496    18.5413    33.9624 H             1 RES     \\n      99 H            9.6600    17.9136    34.9334 H             1 RES     \\n     100 H            9.8947    18.1915    33.2238 H             1 RES     \\n     101 C            6.8182    35.2747    35.4273 C             1 RES     \\n     102 H            6.5913    35.3798    36.4985 H             1 RES     \\n     103 H            7.0451    35.1696    34.3561 H             1 RES     \\n     104 C            7.4214    34.0362    35.6766 C             1 RES     \\n     105 H            7.1945    34.1413    36.7478 H             1 RES     \\n     106 H            7.6483    33.9311    34.6054 H             1 RES     \\n     107 C            8.0245    32.7976    35.9259 C             1 RES     \\n     108 H            7.7976    32.9027    36.9971 H             1 RES     \\n     109 H            8.2514    32.6925    34.8547 H             1 RES     \\n     110 C            8.6277    31.5591    36.1751 C             1 RES     \\n     111 H            8.4008    31.6641    37.2463 H             1 RES     \\n     112 H            8.8546    31.4540    35.1039 H             1 RES     \\n     113 C            6.2150    36.5133    35.1781 C             1 RES     \\n     114 H            6.4357    36.4111    34.1361 H             1 RES     \\n     115 H            6.3837    37.5257    35.4811 H             1 RES     \\n     116 H            5.1910    36.2544    35.3531 H             1 RES     \\n     117 C            9.2309    30.3205    36.4244 C             1 RES     \\n     118 H            9.0102    30.4227    37.4664 H             1 RES     \\n     119 H           10.2096    29.9040    36.3060 H             1 RES     \\n     120 H            8.5102    29.6732    35.9687 H             1 RES     \\n     121 C           40.3004    18.3678    40.7610 C             1 RES     \\n     122 H           41.1766    17.7065    40.8311 H             1 RES     \\n     123 H           39.4241    19.0291    40.6909 H             1 RES     \\n     124 C           40.8442    19.1934    41.7523 C             1 RES     \\n     125 H           41.7204    18.5321    41.8224 H             1 RES     \\n     126 H           39.9679    19.8547    41.6823 H             1 RES     \\n     127 C           41.3879    20.0189    42.7437 C             1 RES     \\n     128 H           42.2642    19.3576    42.8137 H             1 RES     \\n     129 H           40.5117    20.6802    42.6736 H             1 RES     \\n     130 C           41.9317    20.8445    43.7350 C             1 RES     \\n     131 H           42.8080    20.1832    43.8051 H             1 RES     \\n     132 H           41.0555    21.5058    43.6649 H             1 RES     \\n     133 C           39.7566    17.5422    39.7697 C             1 RES     \\n     134 H           38.9042    18.1855    39.7015 H             1 RES     \\n     135 H           39.4397    16.5220    39.7071 H             1 RES     \\n     136 H           40.4307    17.7564    38.9659 H             1 RES     \\n     137 C           42.4755    21.6701    44.7263 C             1 RES     \\n     138 H           43.3279    21.0268    44.7945 H             1 RES     \\n     139 H           42.1873    21.9860    45.7073 H             1 RES     \\n     140 H           42.7215    22.5269    44.1334 H             1 RES     \\n     141 C           26.3238    42.1286    40.1811 C             1 RES     \\n     142 H           25.8770    43.0307    39.7378 H             1 RES     \\n     143 H           26.7706    41.2265    40.6245 H             1 RES     \\n     144 C           25.3006    42.0911    41.1360 C             1 RES     \\n     145 H           24.8538    42.9932    40.6926 H             1 RES     \\n     146 H           25.7475    41.1890    41.5794 H             1 RES     \\n     147 C           24.2775    42.0536    42.0908 C             1 RES     \\n     148 H           23.8306    42.9557    41.6475 H             1 RES     \\n     149 H           24.7243    41.1515    42.5342 H             1 RES     \\n     150 C           23.2543    42.0161    43.0457 C             1 RES     \\n     151 H           22.8075    42.9182    42.6023 H             1 RES     \\n     152 H           23.7012    41.1140    43.4891 H             1 RES     \\n     153 C           27.3470    42.1661    39.2263 C             1 RES     \\n     154 H           27.7816    41.2886    39.6576 H             1 RES     \\n     155 H           28.1221    42.8527    38.9564 H             1 RES     \\n     156 H           26.7895    41.8961    38.3530 H             1 RES     \\n     157 C           22.2312    41.9786    44.0006 C             1 RES     \\n     158 H           21.7965    42.8561    43.5693 H             1 RES     \\n     159 H           22.1724    42.0385    45.0674 H             1 RES     \\n     160 H           21.6992    41.1133    43.6620 H             1 RES     \\n     161 C           15.0347    41.6708    38.8636 C             1 RES     \\n     162 H           14.2080    42.0340    39.4918 H             1 RES     \\n     163 H           15.8614    41.3077    38.2353 H             1 RES     \\n     164 C           15.1815    42.9512    38.3166 C             1 RES     \\n     165 H           14.3548    43.3143    38.9448 H             1 RES     \\n     166 H           16.0082    42.5880    37.6883 H             1 RES     \\n     167 C           15.3282    44.2315    37.7696 C             1 RES     \\n     168 H           14.5015    44.5947    38.3978 H             1 RES     \\n     169 H           16.1549    43.8683    37.1414 H             1 RES     \\n     170 C           15.4750    45.5118    37.2226 C             1 RES     \\n     171 H           14.6483    45.8750    37.8508 H             1 RES     \\n     172 H           16.3017    45.1487    36.5944 H             1 RES     \\n     173 C           14.8880    40.3905    39.4106 C             1 RES     \\n     174 H           15.6921    40.0372    38.7995 H             1 RES     \\n     175 H           14.1137    39.6524    39.4435 H             1 RES     \\n     176 H           15.2474    40.5749    40.4020 H             1 RES     \\n     177 C           15.6217    46.7922    36.6756 C             1 RES     \\n     178 H           14.8176    47.1454    37.2867 H             1 RES     \\n     179 H           15.5454    47.2249    35.6998 H             1 RES     \\n     180 H           16.5558    47.0720    37.1179 H             1 RES     \\n     181 C            4.0763    16.7545    17.5133 C             1 RES     \\n     182 H            3.3162    15.9600    17.4833 H             1 RES     \\n     183 H            4.8365    17.5490    17.5433 H             1 RES     \\n     184 C            5.0869    15.7862    17.5497 C             1 RES     \\n     185 H            4.3267    14.9917    17.5197 H             1 RES     \\n     186 H            5.8470    16.5807    17.5797 H             1 RES     \\n     187 C            6.0974    14.8180    17.5861 C             1 RES     \\n     188 H            5.3372    14.0235    17.5561 H             1 RES     \\n     189 H            6.8576    15.6125    17.6161 H             1 RES     \\n     190 C            7.1079    13.8498    17.6225 C             1 RES     \\n     191 H            6.3478    13.0552    17.5925 H             1 RES     \\n     192 H            7.8681    14.6443    17.6525 H             1 RES     \\n     193 C            3.0658    17.7227    17.4769 C             1 RES     \\n     194 H            3.8053    18.4956    17.5061 H             1 RES     \\n     195 H            2.2395    17.9956    18.0997 H             1 RES     \\n     196 H            2.7258    17.5918    16.4702 H             1 RES     \\n     197 C            8.1185    12.8815    17.6589 C             1 RES     \\n     198 H            7.3790    12.1087    17.6298 H             1 RES     \\n     199 H            8.8957    12.6064    18.3412 H             1 RES     \\n     200 H            8.5332    13.0159    16.6811 H             1 RES     \\n@<TRIPOS>BOND\\n       1        1        2 1\\n       2        3        1 1\\n       3        4        1 1\\n       4       13        1 1\\n       5        5        4 1\\n       6        6        4 1\\n       7        7        4 1\\n       8       14       13 1\\n       9       15       13 1\\n      10       16       13 1\\n      11        8        7 1\\n      12        9        7 1\\n      13       10        7 1\\n      14       11       10 1\\n      15       12       10 1\\n      16       17       10 1\\n      17       18       17 1\\n      18       19       17 1\\n      19       20       17 1\\n      20       21       22 1\\n      21       23       21 1\\n      22       24       21 1\\n      23       33       21 1\\n      24       25       24 1\\n      25       26       24 1\\n      26       27       24 1\\n      27       34       33 1\\n      28       35       33 1\\n      29       36       33 1\\n      30       28       27 1\\n      31       29       27 1\\n      32       30       27 1\\n      33       31       30 1\\n      34       32       30 1\\n      35       37       30 1\\n      36       38       37 1\\n      37       39       37 1\\n      38       40       37 1\\n      39       41       42 1\\n      40       43       41 1\\n      41       44       41 1\\n      42       53       41 1\\n      43       45       44 1\\n      44       46       44 1\\n      45       47       44 1\\n      46       54       53 1\\n      47       55       53 1\\n      48       56       53 1\\n      49       48       47 1\\n      50       49       47 1\\n      51       50       47 1\\n      52       51       50 1\\n      53       52       50 1\\n      54       57       50 1\\n      55       58       57 1\\n      56       59       57 1\\n      57       60       57 1\\n      58       61       62 1\\n      59       63       61 1\\n      60       64       61 1\\n      61       73       61 1\\n      62       65       64 1\\n      63       66       64 1\\n      64       67       64 1\\n      65       74       73 1\\n      66       75       73 1\\n      67       76       73 1\\n      68       68       67 1\\n      69       69       67 1\\n      70       70       67 1\\n      71       71       70 1\\n      72       72       70 1\\n      73       77       70 1\\n      74       78       77 1\\n      75       79       77 1\\n      76       80       77 1\\n      77       81       82 1\\n      78       83       81 1\\n      79       84       81 1\\n      80       93       81 1\\n      81       85       84 1\\n      82       86       84 1\\n      83       87       84 1\\n      84       94       93 1\\n      85       95       93 1\\n      86       96       93 1\\n      87       88       87 1\\n      88       89       87 1\\n      89       90       87 1\\n      90       91       90 1\\n      91       92       90 1\\n      92       97       90 1\\n      93       98       97 1\\n      94       99       97 1\\n      95      100       97 1\\n      96      101      102 1\\n      97      103      101 1\\n      98      104      101 1\\n      99      113      101 1\\n     100      105      104 1\\n     101      106      104 1\\n     102      107      104 1\\n     103      114      113 1\\n     104      115      113 1\\n     105      116      113 1\\n     106      108      107 1\\n     107      109      107 1\\n     108      110      107 1\\n     109      111      110 1\\n     110      112      110 1\\n     111      117      110 1\\n     112      118      117 1\\n     113      119      117 1\\n     114      120      117 1\\n     115      121      122 1\\n     116      123      121 1\\n     117      124      121 1\\n     118      133      121 1\\n     119      125      124 1\\n     120      126      124 1\\n     121      127      124 1\\n     122      134      133 1\\n     123      135      133 1\\n     124      136      133 1\\n     125      128      127 1\\n     126      129      127 1\\n     127      130      127 1\\n     128      131      130 1\\n     129      132      130 1\\n     130      137      130 1\\n     131      138      137 1\\n     132      139      137 1\\n     133      140      137 1\\n     134      141      142 1\\n     135      143      141 1\\n     136      144      141 1\\n     137      153      141 1\\n     138      145      144 1\\n     139      146      144 1\\n     140      147      144 1\\n     141      154      153 1\\n     142      155      153 1\\n     143      156      153 1\\n     144      148      147 1\\n     145      149      147 1\\n     146      150      147 1\\n     147      151      150 1\\n     148      152      150 1\\n     149      157      150 1\\n     150      158      157 1\\n     151      159      157 1\\n     152      160      157 1\\n     153      161      162 1\\n     154      163      161 1\\n     155      164      161 1\\n     156      173      161 1\\n     157      165      164 1\\n     158      166      164 1\\n     159      167      164 1\\n     160      174      173 1\\n     161      175      173 1\\n     162      176      173 1\\n     163      168      167 1\\n     164      169      167 1\\n     165      170      167 1\\n     166      171      170 1\\n     167      172      170 1\\n     168      177      170 1\\n     169      178      177 1\\n     170      179      177 1\\n     171      180      177 1\\n     172      181      182 1\\n     173      183      181 1\\n     174      184      181 1\\n     175      193      181 1\\n     176      185      184 1\\n     177      186      184 1\\n     178      187      184 1\\n     179      194      193 1\\n     180      195      193 1\\n     181      196      193 1\\n     182      188      187 1\\n     183      189      187 1\\n     184      190      187 1\\n     185      191      190 1\\n     186      192      190 1\\n     187      197      190 1\\n     188      198      197 1\\n     189      199      197 1\\n     190      200      197 1\\n@<TRIPOS>SUBSTRUCTURE\\n       1 RES             1 RESIDUE    0 **** ROOT      0\\n\",\"mol2\");\n",
       "\tviewer_1623442348491269.setStyle({\"stick\": {\"radius\": 0.2, \"color\": \"grey\"}, \"sphere\": {\"scale\": 0.3, \"colorscheme\": {}}});\n",
       "\tviewer_1623442348491269.zoomTo();\n",
       "viewer_1623442348491269.render();\n",
       "});\n",
       "</script>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "text/plain": [
       "<py3Dmol.view at 0x7feda8fc90a0>"
      ]
     },
     "execution_count": 8,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "box = mb.Box(lengths=[5, 5, 5])\n",
    "\n",
    "box_of_hexanes = mb.fill_box(compound=hexane, n_compounds=10, box=box)\n",
    "box_of_hexanes.visualize()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "To create a system with more than a single type of molecule, we can use the solvate command. To additionally demonstrate functionality, we will create a perfluorohexane molecule, whereby hydrogen atoms are swapped with fluorine."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {},
   "outputs": [
    {
     "data": {
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       "        <tt>jupyter labextension install jupyterlab_3dmol</tt></p>\n",
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     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "text/plain": [
       "<py3Dmol.view at 0x7feda91790a0>"
      ]
     },
     "execution_count": 9,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "perfluorohexane = mb.recipes.Alkane(6)\n",
    "for particle in perfluorohexane.particles():\n",
    "    if particle.name == 'H':\n",
    "        particle.name = 'F'\n",
    "\n",
    "perfluorohexane.visualize()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "To solvate, we can take our previously defined system (`box_of_hexanes`) and pass perfluorohexane as our solvent. "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {},
   "outputs": [
    {
     "data": {
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12.1977 H             1 RES     \\n      10 C           26.4704    19.5615    10.7237 C             1 RES     \\n      11 H           27.1908    19.5286     9.8930 H             1 RES     \\n      12 H           25.7500    19.5945    11.5543 H             1 RES     \\n      13 C           29.6141    23.4157    13.2970 C             1 RES     \\n      14 H           28.9134    23.4478    14.1050 H             1 RES     \\n      15 H           29.9492    24.4076    13.0755 H             1 RES     \\n      16 H           30.4519    22.8098    13.5749 H             1 RES     \\n      17 C           25.6845    18.5980    10.0803 C             1 RES     \\n      18 H           26.3852    18.5659     9.2723 H             1 RES     \\n      19 H           24.6886    18.5527     9.6912 H             1 RES     \\n      20 H           25.8515    17.7643    10.7310 H             1 RES     \\n      21 C           24.4689     9.2163    12.1333 C             1 RES     \\n      22 H           24.4994     8.4520    12.9238 H             1 RES     \\n      23 H           24.4383     9.9805    11.3428 H             1 RES     \\n      24 C           23.8869    10.1204    13.0299 C             1 RES     \\n      25 H           23.9175     9.3561    13.8204 H             1 RES     \\n      26 H           23.8564    10.8847    12.2394 H             1 RES     \\n      27 C           23.3050    11.0245    13.9265 C             1 RES     \\n      28 H           23.3355    10.2602    14.7170 H             1 RES     \\n      29 H           23.2744    11.7888    13.1360 H             1 RES     \\n      30 C           22.7230    11.9287    14.8231 C             1 RES     \\n      31 H           22.7536    11.1644    15.6136 H             1 RES     \\n      32 H           22.6925    12.6929    14.0326 H             1 RES     \\n      33 C           25.0508     8.3121    11.2367 C             1 RES     \\n      34 H           25.0211     9.0556    10.4677 H             1 RES     \\n      35 H           24.7867     7.3608    10.8239 H             1 RES     \\n      36 H           26.0387     8.2615    11.6463 H             1 RES     \\n      37 C           22.1411    12.8328    15.7197 C             1 RES     \\n      38 H           22.1708    12.0893    16.4887 H             1 RES     \\n      39 H           21.2179    13.3708    15.7787 H             1 RES     \\n      40 H           22.9587    13.5120    15.8480 H             1 RES     \\n      41 C           33.9013    15.2623     1.3870 C             1 RES     \\n      42 H           34.0105    16.3517     1.4933 H             1 RES     \\n      43 H           33.7921    14.1729     1.2808 H             1 RES     \\n      44 C           32.5358    15.4248     1.1242 C             1 RES     \\n      45 H           32.6450    16.5142     1.2305 H             1 RES     \\n      46 H           32.4267    14.3354     1.0179 H             1 RES     \\n      47 C           31.1704    15.5873     0.8613 C             1 RES     \\n      48 H           31.2796    16.6767     0.9676 H             1 RES     \\n      49 H           31.0612    14.4979     0.7551 H             1 RES     \\n      50 C           29.8049    15.7498     0.5985 C             1 RES     \\n      51 H           29.9141    16.8392     0.7047 H             1 RES     \\n      52 H           29.6957    14.6604     0.4922 H             1 RES     \\n      53 C           35.2668    15.0998     1.6499 C             1 RES     \\n      54 H           35.1606    14.0401     1.5465 H             1 RES     \\n      55 H           35.9235    15.3148     2.4671 H             1 RES     \\n      56 H           35.6745    15.5074     0.7478 H             1 RES     \\n      57 C           28.4394    15.9123     0.3356 C             1 RES     \\n      58 H           28.5456    16.9720     0.4390 H             1 RES     \\n      59 H           27.5252    15.5986     0.7950 H             1 RES     \\n      60 H           28.4232    15.6548    -0.7035 H             1 RES     \\n      61 C           23.4986    20.3748    34.2147 C             1 RES     \\n      62 H           24.3885    20.4198    34.8597 H             1 RES     \\n      63 H           22.6087    20.3298    33.5697 H             1 RES     \\n      64 C           22.9905    19.3248    34.9889 C             1 RES     \\n      65 H           23.8804    19.3698    35.6339 H             1 RES     \\n      66 H           22.1006    19.2798    34.3439 H             1 RES     \\n      67 C           22.4824    18.2749    35.7631 C             1 RES     \\n      68 H           23.3723    18.3198    36.4081 H             1 RES     \\n      69 H           21.5925    18.2299    35.1181 H             1 RES     \\n      70 C           21.9743    17.2249    36.5373 C             1 RES     \\n      71 H           22.8642    17.2699    37.1824 H             1 RES     \\n      72 H           21.0844    17.1799    35.8923 H             1 RES     \\n      73 C           24.0067    21.4247    33.4405 C             1 RES     \\n      74 H           23.1411    21.3810    32.8130 H             1 RES     \\n      75 H           24.8766    21.5850    32.8380 H             1 RES     \\n      76 H           23.9021    22.2307    34.1375 H             1 RES     \\n      77 C           21.4662    16.1749    37.3116 C             1 RES     \\n      78 H           22.3318    16.2187    37.9390 H             1 RES     \\n      79 H           21.2002    15.1525    37.1410 H             1 RES     \\n      80 H           20.6525    16.6802    37.7901 H             1 RES     \\n      81 C           16.2108    25.4109    29.7253 C             1 RES     \\n      82 H           15.1212    25.4037    29.5745 H             1 RES     \\n      83 H           17.3004    25.4180    29.8760 H             1 RES     \\n      84 C           16.1846    24.0344    29.9794 C             1 RES     \\n      85 H           15.0950    24.0273    29.8287 H             1 RES     \\n      86 H           17.2743    24.0416  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16.3568    19.2703    31.5663 H             1 RES     \\n     100 H           16.5915    19.5482    29.8567 H             1 RES     \\n     101 C           13.5150    36.6314    32.0602 C             1 RES     \\n     102 H           13.2881    36.7365    33.1314 H             1 RES     \\n     103 H           13.7419    36.5263    30.9890 H             1 RES     \\n     104 C           14.1182    35.3929    32.3094 C             1 RES     \\n     105 H           13.8913    35.4980    33.3806 H             1 RES     \\n     106 H           14.3451    35.2878    31.2382 H             1 RES     \\n     107 C           14.7214    34.1543    32.5587 C             1 RES     \\n     108 H           14.4945    34.2594    33.6299 H             1 RES     \\n     109 H           14.9483    34.0492    31.4875 H             1 RES     \\n     110 C           15.3246    32.9158    32.8080 C             1 RES     \\n     111 H           15.0977    33.0208    33.8792 H             1 RES     \\n     112 H           15.5515    32.8107    31.7368 H             1 RES     \\n     113 C           12.9118    37.8700    31.8109 C             1 RES     \\n     114 H           13.1325    37.7678    30.7689 H             1 RES     \\n     115 H           13.0805    38.8824    32.1139 H             1 RES     \\n     116 H           11.8878    37.6111    31.9860 H             1 RES     \\n     117 C           15.9278    31.6772    33.0573 C             1 RES     \\n     118 H           15.7070    31.7794    34.0992 H             1 RES     \\n     119 H           16.9064    31.2607    32.9388 H             1 RES     \\n     120 H           15.2070    31.0299    32.6015 H             1 RES     \\n     121 C           46.9972    19.7245    37.3939 C             1 RES     \\n     122 H           47.8734    19.0632    37.4639 H             1 RES     \\n     123 H           46.1210    20.3858    37.3238 H             1 RES     \\n     124 C           47.5410    20.5501    38.3852 C             1 RES     \\n     125 H           48.4172    19.8888    38.4553 H             1 RES     \\n     126 H           46.6648    21.2114    38.3151 H             1 RES     \\n     127 C           48.0848    21.3756    39.3765 C             1 RES     \\n     128 H           48.9610    20.7143    39.4466 H             1 RES     \\n     129 H           47.2086    22.0369    39.3064 H             1 RES     \\n     130 C           48.6286    22.2012    40.3678 C             1 RES     \\n     131 H           49.5048    21.5399    40.4379 H             1 RES     \\n     132 H           47.7523    22.8625    40.2978 H             1 RES     \\n     133 C           46.4534    18.8989    36.4025 C             1 RES     \\n     134 H           45.6011    19.5422    36.3344 H             1 RES     \\n     135 H           46.1366    17.8787    36.3400 H             1 RES     \\n     136 H           47.1275    19.1131    35.5988 H             1 RES     \\n     137 C           49.1724    23.0268    41.3592 C             1 RES     \\n     138 H           50.0247    22.3835    41.4273 H             1 RES     \\n     139 H           48.8842    23.3427    42.3402 H             1 RES     \\n     140 H           49.4183    23.8836    40.7663 H             1 RES     \\n     141 C           33.0206    43.4853    36.8140 C             1 RES     \\n     142 H           32.5738    44.3874    36.3706 H             1 RES     \\n     143 H           33.4675    42.5832    37.2574 H             1 RES     \\n     144 C           31.9975    43.4478    37.7688 C             1 RES     \\n     145 H           31.5506    44.3499    37.3255 H             1 RES     \\n     146 H           32.4443    42.5457    38.2122 H             1 RES     \\n     147 C           30.9743    43.4103    38.7237 C             1 RES     \\n     148 H           30.5275    44.3124    38.2803 H             1 RES     \\n     149 H           31.4212    42.5082    39.1671 H             1 RES     \\n     150 C           29.9512    43.3728    39.6785 C             1 RES     \\n     151 H           29.5043    44.2749    39.2352 H             1 RES     \\n     152 H           30.3980    42.4707    40.1219 H             1 RES     \\n     153 C           34.0438    43.5228    35.8591 C             1 RES     \\n     154 H           34.4785    42.6453    36.2904 H             1 RES     \\n     155 H           34.8190    44.2094    35.5892 H             1 RES     \\n     156 H           33.4864    43.2528    34.9858 H             1 RES     \\n     157 C           28.9280    43.3353    40.6334 C             1 RES     \\n     158 H           28.4934    44.2128    40.2021 H             1 RES     \\n     159 H           28.8692    43.3952    41.7002 H             1 RES     \\n     160 H           28.3961    42.4700    40.2948 H             1 RES     \\n     161 C           21.7315    43.0275    35.4964 C             1 RES     \\n     162 H           20.9048    43.3907    36.1246 H             1 RES     \\n     163 H           22.5583    42.6644    34.8682 H             1 RES     \\n     164 C           21.8783    44.3079    34.9494 C             1 RES     \\n     165 H           21.0516    44.6710    35.5776 H             1 RES     \\n     166 H           22.7050    43.9447    34.3212 H             1 RES     \\n     167 C           22.0251    45.5882    34.4024 C             1 RES     \\n     168 H           21.1984    45.9514    35.0307 H             1 RES     \\n     169 H           22.8518    45.2250    33.7742 H             1 RES     \\n     170 C           22.1718    46.8685    33.8554 C             1 RES     \\n     171 H           21.3451    47.2317    34.4837 H             1 RES     \\n     172 H           22.9985    46.5054    33.2272 H             1 RES     \\n     173 C           21.5848    41.7472    36.0434 C             1 RES     \\n     174 H           22.3890    41.3939    35.4323 H             1 RES     \\n     175 H           20.8106    41.0091    36.0763 H             1 RES     \\n     176 H           21.9442    41.9316    37.0349 H             1 RES     \\n     177 C           22.3186    48.1489    33.3084 C             1 RES     \\n     178 H           21.5144    48.5021    33.9195 H             1 RES     \\n     179 H           22.2422    48.5816    32.3327 H             1 RES     \\n     180 H           23.2526    48.4287    33.7507 H             1 RES     \\n     181 C           10.7732    18.1112    14.1462 C             1 RES     \\n     182 H           10.0130    17.3167    14.1162 H             1 RES     \\n     183 H           11.5334    18.9057    14.1761 H             1 RES     \\n     184 C           11.7837    17.1429    14.1826 C             1 RES     \\n     185 H           11.0235    16.3484    14.1526 H             1 RES     \\n     186 H           12.5439    17.9374    14.2125 H             1 RES     \\n     187 C           12.7942    16.1747    14.2190 C             1 RES     \\n     188 H           12.0341    15.3802    14.1890 H             1 RES     \\n     189 H           13.5544    16.9692    14.2490 H             1 RES     \\n     190 C           13.8048    15.2065    14.2554 C             1 RES     \\n     191 H           13.0446    14.4119    14.2254 H             1 RES     \\n     192 H           14.5649    16.0010    14.2854 H             1 RES     \\n     193 C            9.7626    19.0794    14.1097 C             1 RES     \\n     194 H           10.5021    19.8523    14.1389 H             1 RES     \\n     195 H            8.9363    19.3523    14.7326 H             1 RES     \\n     196 H            9.4227    18.9485    13.1030 H             1 RES     \\n     197 C           14.8153    14.2382    14.2918 C             1 RES     \\n     198 H           14.0759    13.4654    14.2626 H             1 RES     \\n     199 H           15.5925    13.9631    14.9740 H             1 RES     \\n     200 H           15.2300    14.3726    13.3139 H             1 RES     \\n     201 C           36.3381    20.8662    29.4521 C             1 RES     \\n     202 F           35.9210    21.7670    28.9781 F             1 RES     \\n     203 F           36.7552    19.9655    29.9261 F             1 RES     \\n     204 C           37.0975    21.6698    30.3109 C             1 RES     \\n     205 F           36.6804    22.5706    29.8369 F             1 RES     \\n     206 F           37.5146    20.7691    30.7849 F             1 RES     \\n     207 C           37.8570    22.4734    31.1697 C             1 RES     \\n     208 F           37.4398    23.3742    30.6957 F             1 RES     \\n     209 F           38.2741    21.5727    31.6437 F             1 RES     \\n     210 C           38.6164    23.2770    32.0284 C             1 RES     \\n     211 F           38.1993    24.1778    31.5545 F             1 RES     \\n     212 F           39.0335    22.3763    32.5024 F             1 RES     \\n     213 C           35.5786    20.0627    28.5934 C             1 RES     \\n     214 F           35.9844    19.1865    29.0544 F             1 RES     \\n     215 F           35.5156    19.9128    27.5356 F             1 RES     \\n     216 F           34.6007    20.2522    28.9857 F             1 RES     \\n     217 C           39.3758    24.0806    32.8872 C             1 RES     \\n     218 F           38.9701    24.9568    32.4262 F             1 RES     \\n     219 F           40.4179    24.2290    33.0806 F             1 RES     \\n     220 F           38.8650    23.8933    33.8093 F             1 RES     \\n     221 C           25.3968    32.6992     6.8270 C             1 RES     \\n     222 F           25.8082    31.7775     7.2642 F             1 RES     \\n     223 F           24.9854    33.6210     6.3899 F             1 RES     \\n     224 C           25.7868    33.4135     7.9661 C             1 RES     \\n     225 F           26.1982    32.4918     8.4033 F             1 RES     \\n     226 F           25.3755    34.3353     7.5290 F             1 RES     \\n     227 C           26.1769    34.1279     9.1053 C             1 RES     \\n     228 F           26.5883    33.2061     9.5424 F             1 RES     \\n     229 F           25.7655    35.0496     8.6681 F             1 RES     \\n     230 C           26.5669    34.8422    10.2444 C             1 RES     \\n     231 F           26.9783    33.9204    10.6815 F             1 RES     \\n     232 F           26.1556    35.7640     9.8072 F             1 RES     \\n     233 C           25.0068    31.9849     5.6879 C             1 RES     \\n     234 F           24.6066    32.8815     5.2627 F             1 RES     \\n     235 F           24.3484    31.1670     5.4811 F             1 RES     \\n     236 F           25.9682    31.7856     5.2612 F             1 RES     \\n     237 C           26.9570    35.5565    11.3835 C             1 RES     \\n     238 F           27.3572    34.6599    11.8087 F             1 RES     \\n     239 F           26.4601    36.1216    12.1444 F             1 RES     \\n     240 F           27.7523    36.1402    10.9676 F             1 RES     \\n     241 C            8.4194    44.1134     5.3250 C             1 RES     \\n     242 F            7.4009    44.4930     5.4945 F             1 RES     \\n     243 F            9.4378    43.7339     5.1555 F             1 RES     \\n     244 C            7.9560    42.8013     5.4790 C             1 RES     \\n     245 F            6.9376    43.1809     5.6485 F             1 RES     \\n     246 F            8.9745    42.4218     5.3095 F             1 RES     \\n     247 C            7.4927    41.4892     5.6329 C             1 RES     \\n     248 F            6.4742    41.8688     5.8024 F             1 RES     \\n     249 F            8.5111    41.1097     5.4634 F             1 RES     \\n     250 C            7.0293    40.1771     5.7868 C             1 RES     \\n     251 F            6.0109    40.5566     5.9563 F             1 RES     \\n     252 F            8.0478    39.7976     5.6173 F             1 RES     \\n     253 C            8.8827    45.4255     5.1711 C             1 RES     \\n     254 F            9.8734    45.0564     5.0062 F             1 RES     \\n     255 F            8.9257    46.3026     5.7828 F             1 RES     \\n     256 F            8.4310    45.6679     4.2312 F             1 RES     \\n     257 C            6.5660    38.8650     5.9408 C             1 RES     \\n     258 F            5.5753    39.2342     6.1056 F             1 RES     \\n     259 F            6.7611    38.0543     6.6115 F             1 RES     \\n     260 F            6.6555    38.5218     4.9306 F             1 RES     \\n     261 C           27.4326    29.2094    36.8039 C             1 RES     \\n     262 F           28.4375    29.5313    36.4930 F             1 RES     \\n     263 F           26.4277    28.8876    37.1148 F             1 RES     \\n     264 C           27.3151    30.3510    37.6058 C             1 RES     \\n     265 F           28.3199    30.6728    37.2949 F             1 RES     \\n     266 F           26.3102    30.0292    37.9167 F             1 RES     \\n     267 C           27.1975    31.4925    38.4077 C             1 RES     \\n     268 F           28.2024    31.8144    38.0968 F             1 RES     \\n     269 F           26.1927    31.1707    38.7186 F             1 RES     \\n     270 C           27.0800    32.6341    39.2096 C             1 RES     \\n     271 F           28.0849    32.9559    38.8987 F             1 RES     \\n     272 F           26.0751    32.3123    39.5205 F             1 RES     \\n     273 C           27.5501    28.0679    36.0020 C             1 RES     \\n     274 F           26.5726    27.7548    36.3044 F             1 RES     \\n     275 F           28.2007    27.2191    35.9631 F             1 RES     \\n     276 F           27.4962    28.5208    35.0334 F             1 RES     \\n     277 C           26.9625    33.7756    40.0115 C             1 RES     \\n     278 F           27.9400    34.0887    39.7091 F             1 RES     \\n     279 F           26.8317    33.9720    41.0553 F             1 RES     \\n     280 F           26.2259    34.3148    39.4520 F             1 RES     \\n     281 C           31.0923    32.3306    18.1760 C             1 RES     \\n     282 F           32.0463    32.8469    18.3580 F             1 RES     \\n     283 F           30.1382    31.8142    17.9940 F             1 RES     \\n     284 C           30.4062    33.3769    18.8040 C             1 RES     \\n     285 F           31.3602    33.8933    18.9860 F             1 RES     \\n     286 F           29.4521    32.8606    18.6220 F             1 RES     \\n     287 C           29.7200    34.4233    19.4320 C             1 RES     \\n     288 F           30.6741    34.9397    19.6140 F             1 RES     \\n     289 F           28.7660    33.9069    19.2501 F             1 RES     \\n     290 C           29.0339    35.4697    20.0601 C             1 RES     \\n     291 F           29.9880    35.9860    20.2420 F             1 RES     \\n     292 F           28.0799    34.9533    19.8781 F             1 RES     \\n     293 C           31.7784    31.2842    17.5480 C             1 RES     \\n     294 F           30.8503    30.7819    17.3710 F             1 RES     \\n     295 F           32.5216    30.5701    17.8357 F             1 RES     \\n     296 F           32.0904    31.7834    16.6537 F             1 RES     \\n     297 C           28.3478    36.5160    20.6881 C             1 RES     \\n     298 F           29.2759    37.0183    20.8651 F             1 RES     \\n     299 F           27.7181    36.6162    21.5475 F             1 RES     \\n     300 F           27.8632    36.9506    19.8380 F             1 RES     \\n     301 C            9.2388    33.7420     5.2309 C             1 RES     \\n     302 F            9.3756    34.6513     5.8346 F             1 RES     \\n     303 F            9.1020    32.8327     4.6272 F             1 RES     \\n     304 C            7.9977    34.2194     4.7929 C             1 RES     \\n     305 F            8.1345    35.1288     5.3966 F             1 RES     \\n     306 F            7.8609    33.3101     4.1893 F             1 RES     \\n     307 C            6.7566    34.6969     4.3550 C             1 RES     \\n     308 F            6.8934    35.6062     4.9587 F             1 RES     \\n     309 F            6.6198    33.7875     3.7513 F             1 RES     \\n     310 C            5.5155    35.1743     3.9171 C             1 RES     \\n     311 F            5.6523    36.0836     4.5207 F             1 RES     \\n     312 F            5.3788    34.2649     3.3134 F             1 RES     \\n     313 C           10.4799    33.2646     5.6688 C             1 RES     \\n     314 F           10.3468    32.3801     5.0816 F             1 RES     \\n     315 F           10.9149    33.0052     6.6115 F             1 RES     \\n     316 F           11.1273    33.9424     5.1516 F             1 RES     \\n     317 C            4.2745    35.6517     3.4791 C             1 RES     \\n     318 F            4.4075    36.5362     4.0663 F             1 RES     \\n     319 F            3.2573    35.3265     3.5489 F             1 RES     \\n     320 F            4.5122    35.8628     2.4568 F             1 RES     \\n     321 C           32.6373    12.2490    38.8187 C             1 RES     \\n     322 F           31.5922    12.1410    38.4929 F             1 RES     \\n     323 F           33.6824    12.3570    39.1445 F             1 RES     \\n     324 C           32.5792    10.9876    39.4232 C             1 RES     \\n     325 F           31.5342    10.8796    39.0974 F             1 RES     \\n     326 F           33.6243    11.0956    39.7490 F             1 RES     \\n     327 C           32.5211     9.7261    40.0277 C             1 RES     \\n     328 F           31.4761     9.6182    39.7019 F             1 RES     \\n     329 F           33.5662     9.8341    40.3535 F             1 RES     \\n     330 C           32.4630     8.4647    40.6322 C             1 RES     \\n     331 F           31.4180     8.3567    40.3064 F             1 RES     \\n     332 F           33.5081     8.5727    40.9580 F             1 RES     \\n     333 C           32.6954    13.5104    38.2142 C             1 RES     \\n     334 F           33.7120    13.6155    38.5311 F             1 RES     \\n     335 F           32.1862    14.4442    38.3327 F             1 RES     \\n     336 F           32.6709    13.2189    37.1843 F             1 RES     \\n     337 C           32.4049     7.2033    41.2367 C             1 RES     \\n     338 F           31.3884     7.0982    40.9198 F             1 RES     \\n     339 F           32.5103     6.8214    42.2308 F             1 RES     \\n     340 F           33.0437     6.6557    40.5746 F             1 RES     \\n     341 C           40.9708    38.5887    17.5255 C             1 RES     \\n     342 F           41.4363    39.4580    17.0381 F             1 RES     \\n     343 F           40.5053    37.7193    18.0128 F             1 RES     \\n     344 C           39.8014    39.3303    17.7314 C             1 RES     \\n     345 F           40.2669    40.1997    17.2441 F             1 RES     \\n     346 F           39.3359    38.4609    18.2188 F             1 RES     \\n     347 C           38.6320    40.0719    17.9374 C             1 RES     \\n     348 F           39.0975    40.9413    17.4501 F             1 RES     \\n     349 F           38.1665    39.2026    18.4247 F             1 RES     \\n     350 C           37.4626    40.8136    18.1434 C             1 RES     \\n     351 F           37.9281    41.6830    17.6561 F             1 RES     \\n     352 F           36.9971    39.9442    18.6307 F             1 RES     \\n     353 C           42.1403    37.8470    17.3195 C             1 RES     \\n     354 F           41.6874    37.0014    17.7935 F             1 RES     \\n     355 F           43.1629    37.9228    17.6257 F             1 RES     \\n     356 F           42.0940    37.7277    16.2565 F             1 RES     \\n     357 C           36.2931    41.5552    18.3494 C             1 RES     \\n     358 F           36.7460    42.4009    17.8753 F             1 RES     \\n     359 F           35.7289    41.8814    19.1981 F             1 RES     \\n     360 F           35.6424    41.0633    17.6560 F             1 RES     \\n     361 C           21.1069    42.6029    11.1479 C             1 RES     \\n     362 F           21.8346    43.4276    11.1296 F             1 RES     \\n     363 F           20.3792    41.7782    11.1663 F             1 RES     \\n     364 C           20.0762    43.5059    10.8610 C             1 RES     \\n     365 F           20.8040    44.3306    10.8427 F             1 RES     \\n     366 F           19.3485    42.6812    10.8793 F             1 RES     \\n     367 C           19.0456    44.4090    10.5740 C             1 RES     \\n     368 F           19.7733    45.2336    10.5557 F             1 RES     \\n     369 F           18.3179    43.5843    10.5923 F             1 RES     \\n     370 C           18.0150    45.3120    10.2871 C             1 RES     \\n     371 F           18.7427    46.1367    10.2688 F             1 RES     \\n     372 F           17.2873    44.4873    10.3054 F             1 RES     \\n     373 C           22.1375    41.6998    11.4349 C             1 RES     \\n     374 F           21.4296    40.8976    11.4527 F             1 RES     \\n     375 F           22.8464    41.5680    12.2256 F             1 RES     \\n     376 F           22.6488    41.7039    10.4943 F             1 RES     \\n     377 C           16.9844    46.2150    10.0001 C             1 RES     \\n     378 F           17.6922    47.0172     9.9823 F             1 RES     \\n     379 F           16.0888    46.5400    10.4875 F             1 RES     \\n     380 F           16.7569    45.9173     8.9972 F             1 RES     \\n     381 C           42.6139    28.8987    14.8125 C             1 RES     \\n     382 F           43.3781    28.1095    14.7567 F             1 RES     \\n     383 F           41.8496    29.6879    14.8683 F             1 RES     \\n     384 C           43.5515    29.8382    14.3675 C             1 RES     \\n     385 F           44.3158    29.0491    14.3117 F             1 RES     \\n     386 F           42.7873    30.6274    14.4233 F             1 RES     \\n     387 C           44.4892    30.7778    13.9224 C             1 RES     \\n     388 F           45.2535    29.9886    13.8666 F             1 RES     \\n     389 F           43.7249    31.5669    13.9782 F             1 RES     \\n     390 C           45.4269    31.7173    13.4774 C             1 RES     \\n     391 F           46.1911    30.9281    13.4216 F             1 RES     \\n     392 F           44.6626    32.5065    13.5332 F             1 RES     \\n     393 C           41.6762    27.9592    15.2575 C             1 RES     \\n     394 F           40.9328    28.7268    15.3118 F             1 RES     \\n     395 F           41.5803    27.3090    16.1021 F             1 RES     \\n     396 F           41.5427    27.3960    14.3568 F             1 RES     \\n     397 C           46.3646    32.6568    13.0324 C             1 RES     \\n     398 F           47.1080    31.8892    12.9781 F             1 RES     \\n     399 F           46.8027    33.5511    13.4243 F             1 RES     \\n     400 F           45.9775    32.8488    12.0528 F             1 RES     \\n@<TRIPOS>BOND\\n       1        1        2 1\\n       2        3        1 1\\n       3        4        1 1\\n       4       13        1 1\\n       5        5        4 1\\n       6        6        4 1\\n       7        7        4 1\\n       8       14       13 1\\n       9       15       13 1\\n      10       16       13 1\\n      11        8        7 1\\n      12        9        7 1\\n      13       10        7 1\\n      14       11       10 1\\n      15       12       10 1\\n      16       17       10 1\\n      17       18       17 1\\n      18       19       17 1\\n      19       20       17 1\\n      20       21       22 1\\n      21       23       21 1\\n      22       24       21 1\\n      23       33       21 1\\n      24       25       24 1\\n      25       26       24 1\\n      26       27       24 1\\n      27       34       33 1\\n      28       35       33 1\\n      29       36       33 1\\n      30       28       27 1\\n      31       29       27 1\\n      32       30       27 1\\n      33       31       30 1\\n      34       32       30 1\\n      35       37       30 1\\n      36       38       37 1\\n      37       39       37 1\\n      38       40       37 1\\n      39       41       42 1\\n      40       43       41 1\\n      41       44       41 1\\n      42       53       41 1\\n      43       45       44 1\\n      44       46       44 1\\n      45       47       44 1\\n      46       54       53 1\\n      47       55       53 1\\n      48       56       53 1\\n      49       48       47 1\\n      50       49       47 1\\n      51       50       47 1\\n      52       51       50 1\\n      53       52       50 1\\n      54       57       50 1\\n      55       58       57 1\\n      56       59       57 1\\n      57       60       57 1\\n      58       61       62 1\\n      59       63       61 1\\n      60       64       61 1\\n      61       73       61 1\\n      62       65       64 1\\n      63       66       64 1\\n      64       67       64 1\\n      65       74       73 1\\n      66       75       73 1\\n      67       76       73 1\\n      68       68       67 1\\n      69       69       67 1\\n      70       70       67 1\\n      71       71       70 1\\n      72       72       70 1\\n      73       77       70 1\\n      74       78       77 1\\n      75       79       77 1\\n      76       80       77 1\\n      77       81       82 1\\n      78       83       81 1\\n      79       84       81 1\\n      80       93       81 1\\n      81       85       84 1\\n      82       86       84 1\\n      83       87       84 1\\n      84       94       93 1\\n      85       95       93 1\\n      86       96       93 1\\n      87       88       87 1\\n      88       89       87 1\\n      89       90       87 1\\n      90       91       90 1\\n      91       92       90 1\\n      92       97       90 1\\n      93       98       97 1\\n      94       99       97 1\\n      95      100       97 1\\n      96      101      102 1\\n      97      103      101 1\\n      98      104      101 1\\n      99      113      101 1\\n     100      105      104 1\\n     101      106      104 1\\n     102      107      104 1\\n     103      114      113 1\\n     104      115      113 1\\n     105      116      113 1\\n     106      108      107 1\\n     107      109      107 1\\n     108      110      107 1\\n     109      111      110 1\\n     110      112      110 1\\n     111      117      110 1\\n     112      118      117 1\\n     113      119      117 1\\n     114      120      117 1\\n     115      121      122 1\\n     116      123      121 1\\n     117      124      121 1\\n     118      133      121 1\\n     119      125      124 1\\n     120      126      124 1\\n     121      127      124 1\\n     122      134      133 1\\n     123      135      133 1\\n     124      136      133 1\\n     125      128      127 1\\n     126      129      127 1\\n     127      130      127 1\\n     128      131      130 1\\n     129      132      130 1\\n     130      137      130 1\\n     131      138      137 1\\n     132      139      137 1\\n     133      140      137 1\\n     134      141      142 1\\n     135      143      141 1\\n     136      144      141 1\\n     137      153      141 1\\n     138      145      144 1\\n     139      146      144 1\\n     140      147      144 1\\n     141      154      153 1\\n     142      155      153 1\\n     143      156      153 1\\n     144      148      147 1\\n     145      149      147 1\\n     146      150      147 1\\n     147      151      150 1\\n     148      152      150 1\\n     149      157      150 1\\n     150      158      157 1\\n     151      159      157 1\\n     152      160      157 1\\n     153      161      162 1\\n     154      163      161 1\\n     155      164      161 1\\n     156      173      161 1\\n     157      165      164 1\\n     158      166      164 1\\n     159      167      164 1\\n     160      174      173 1\\n     161      175      173 1\\n     162      176      173 1\\n     163      168      167 1\\n     164      169      167 1\\n     165      170      167 1\\n     166      171      170 1\\n     167      172      170 1\\n     168      177      170 1\\n     169      178      177 1\\n     170      179      177 1\\n     171      180      177 1\\n     172      181      182 1\\n     173      183      181 1\\n     174      184      181 1\\n     175      193      181 1\\n     176      185      184 1\\n     177      186      184 1\\n     178      187      184 1\\n     179      194      193 1\\n     180      195      193 1\\n     181      196      193 1\\n     182      188      187 1\\n     183      189      187 1\\n     184      190      187 1\\n     185      191      190 1\\n     186      192      190 1\\n     187      197      190 1\\n     188      198      197 1\\n     189      199      197 1\\n     190      200      197 1\\n     191      201      202 1\\n     192      203      201 1\\n     193      204      201 1\\n     194      213      201 1\\n     195      205      204 1\\n     196      206      204 1\\n     197      207      204 1\\n     198      214      213 1\\n     199      215      213 1\\n     200      216      213 1\\n     201      208      207 1\\n     202      209      207 1\\n     203      210      207 1\\n     204      211      210 1\\n     205      212      210 1\\n     206      217      210 1\\n     207      218      217 1\\n     208      219      217 1\\n     209      220      217 1\\n     210      221      222 1\\n     211      223      221 1\\n     212      224      221 1\\n     213      233      221 1\\n     214      225      224 1\\n     215      226      224 1\\n     216      227      224 1\\n     217      234      233 1\\n     218      235      233 1\\n     219      236      233 1\\n     220      228      227 1\\n     221      229      227 1\\n     222      230      227 1\\n     223      231      230 1\\n     224      232      230 1\\n     225      237      230 1\\n     226      238      237 1\\n     227      239      237 1\\n     228      240      237 1\\n     229      241      242 1\\n     230      243      241 1\\n     231      244      241 1\\n     232      253      241 1\\n     233      245      244 1\\n     234      246      244 1\\n     235      247      244 1\\n     236      254      253 1\\n     237      255      253 1\\n     238      256      253 1\\n     239      248      247 1\\n     240      249      247 1\\n     241      250      247 1\\n     242      251      250 1\\n     243      252      250 1\\n     244      257      250 1\\n     245      258      257 1\\n     246      259      257 1\\n     247      260      257 1\\n     248      261      262 1\\n     249      263      261 1\\n     250      264      261 1\\n     251      273      261 1\\n     252      265      264 1\\n     253      266      264 1\\n     254      267      264 1\\n     255      274      273 1\\n     256      275      273 1\\n     257      276      273 1\\n     258      268      267 1\\n     259      269      267 1\\n     260      270      267 1\\n     261      271      270 1\\n     262      272      270 1\\n     263      277      270 1\\n     264      278      277 1\\n     265      279      277 1\\n     266      280      277 1\\n     267      281      282 1\\n     268      283      281 1\\n     269      284      281 1\\n     270      293      281 1\\n     271      285      284 1\\n     272      286      284 1\\n     273      287      284 1\\n     274      294      293 1\\n     275      295      293 1\\n     276      296      293 1\\n     277      288      287 1\\n     278      289      287 1\\n     279      290      287 1\\n     280      291      290 1\\n     281      292      290 1\\n     282      297      290 1\\n     283      298      297 1\\n     284      299      297 1\\n     285      300      297 1\\n     286      301      302 1\\n     287      303      301 1\\n     288      304      301 1\\n     289      313      301 1\\n     290      305      304 1\\n     291      306      304 1\\n     292      307      304 1\\n     293      314      313 1\\n     294      315      313 1\\n     295      316      313 1\\n     296      308      307 1\\n     297      309      307 1\\n     298      310      307 1\\n     299      311      310 1\\n     300      312      310 1\\n     301      317      310 1\\n     302      318      317 1\\n     303      319      317 1\\n     304      320      317 1\\n     305      321      322 1\\n     306      323      321 1\\n     307      324      321 1\\n     308      333      321 1\\n     309      325      324 1\\n     310      326      324 1\\n     311      327      324 1\\n     312      334      333 1\\n     313      335      333 1\\n     314      336      333 1\\n     315      328      327 1\\n     316      329      327 1\\n     317      330      327 1\\n     318      331      330 1\\n     319      332      330 1\\n     320      337      330 1\\n     321      338      337 1\\n     322      339      337 1\\n     323      340      337 1\\n     324      341      342 1\\n     325      343      341 1\\n     326      344      341 1\\n     327      353      341 1\\n     328      345      344 1\\n     329      346      344 1\\n     330      347      344 1\\n     331      354      353 1\\n     332      355      353 1\\n     333      356      353 1\\n     334      348      347 1\\n     335      349      347 1\\n     336      350      347 1\\n     337      351      350 1\\n     338      352      350 1\\n     339      357      350 1\\n     340      358      357 1\\n     341      359      357 1\\n     342      360      357 1\\n     343      361      362 1\\n     344      363      361 1\\n     345      364      361 1\\n     346      373      361 1\\n     347      365      364 1\\n     348      366      364 1\\n     349      367      364 1\\n     350      374      373 1\\n     351      375      373 1\\n     352      376      373 1\\n     353      368      367 1\\n     354      369      367 1\\n     355      370      367 1\\n     356      371      370 1\\n     357      372      370 1\\n     358      377      370 1\\n     359      378      377 1\\n     360      379      377 1\\n     361      380      377 1\\n     362      381      382 1\\n     363      383      381 1\\n     364      384      381 1\\n     365      393      381 1\\n     366      385      384 1\\n     367      386      384 1\\n     368      387      384 1\\n     369      394      393 1\\n     370      395      393 1\\n     371      396      393 1\\n     372      388      387 1\\n     373      389      387 1\\n     374      390      387 1\\n     375      391      390 1\\n     376      392      390 1\\n     377      397      390 1\\n     378      398      397 1\\n     379      399      397 1\\n     380      400      397 1\\n@<TRIPOS>SUBSTRUCTURE\\n       1 RES             1 RESIDUE    0 **** ROOT      0\\n\",\"mol2\");\n\tviewer_1623442349123816.setStyle({\"stick\": {\"radius\": 0.2, \"color\": \"grey\"}, \"sphere\": {\"scale\": 0.3, \"colorscheme\": {}}});\n\tviewer_1623442349123816.zoomTo();\nviewer_1623442349123816.render();\n});\n</script>",
      "text/html": [
       "<div id=\"3dmolviewer_1623442349123816\"  style=\"position: relative; width: 640px; height: 480px\">\n",
       "        <p id=\"3dmolwarning_1623442349123816\" 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",
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       "}\n",
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       "var warn = document.getElementById(\"3dmolwarning_1623442349123816\");\n",
       "if(warn) {\n",
       "    warn.parentNode.removeChild(warn);\n",
       "}\n",
       "$3Dmolpromise.then(function() {\n",
       "viewer_1623442349123816 = $3Dmol.createViewer($(\"#3dmolviewer_1623442349123816\"),{backgroundColor:\"white\"});\n",
       "viewer_1623442349123816.zoomTo();\n",
       "\tviewer_1623442349123816.addModel(\"@<TRIPOS>MOLECULE\\nRES\\n400 380 1 0 1\\nSMALL\\nNO_CHARGES\\n@<TRIPOS>CRYSIN\\n   50.0000    50.0000    50.0000    90.0000    90.0000    90.0000  1  1\\n@<TRIPOS>ATOM\\n       1 C           28.8282    22.4522    12.6537 C             1 RES     \\n       2 H           29.5485    22.4192    11.8230 H             1 RES     \\n       3 H           28.1078    22.4851    13.4843 H             1 RES     \\n       4 C           28.0423    21.4886    12.0103 C             1 RES     \\n       5 H           28.7626    21.4557    11.1797 H             1 RES     \\n       6 H           27.3219    21.5216    12.8410 H             1 RES     \\n       7 C           27.2563    20.5251    11.3670 C             1 RES     \\n       8 H           27.9767    20.4921    10.5363 H             1 RES     \\n       9 H           26.5360    20.5580    12.1977 H             1 RES     \\n      10 C           26.4704    19.5615    10.7237 C             1 RES     \\n      11 H           27.1908    19.5286     9.8930 H             1 RES     \\n      12 H           25.7500    19.5945    11.5543 H             1 RES     \\n      13 C           29.6141    23.4157    13.2970 C             1 RES     \\n      14 H           28.9134    23.4478    14.1050 H             1 RES     \\n      15 H           29.9492    24.4076    13.0755 H             1 RES     \\n      16 H           30.4519    22.8098    13.5749 H             1 RES     \\n      17 C           25.6845    18.5980    10.0803 C             1 RES     \\n      18 H           26.3852    18.5659     9.2723 H             1 RES     \\n      19 H           24.6886    18.5527     9.6912 H             1 RES     \\n      20 H           25.8515    17.7643    10.7310 H             1 RES     \\n      21 C           24.4689     9.2163    12.1333 C             1 RES     \\n      22 H           24.4994     8.4520    12.9238 H             1 RES     \\n      23 H           24.4383     9.9805    11.3428 H             1 RES     \\n      24 C           23.8869    10.1204    13.0299 C             1 RES     \\n      25 H           23.9175     9.3561    13.8204 H             1 RES     \\n      26 H           23.8564    10.8847    12.2394 H             1 RES     \\n      27 C           23.3050    11.0245    13.9265 C             1 RES     \\n      28 H           23.3355    10.2602    14.7170 H             1 RES     \\n      29 H           23.2744    11.7888    13.1360 H             1 RES     \\n      30 C           22.7230    11.9287    14.8231 C             1 RES     \\n      31 H           22.7536    11.1644    15.6136 H             1 RES     \\n      32 H           22.6925    12.6929    14.0326 H             1 RES     \\n      33 C           25.0508     8.3121    11.2367 C             1 RES     \\n      34 H           25.0211     9.0556    10.4677 H             1 RES     \\n      35 H           24.7867     7.3608    10.8239 H             1 RES     \\n      36 H           26.0387     8.2615    11.6463 H             1 RES     \\n      37 C           22.1411    12.8328    15.7197 C             1 RES     \\n      38 H           22.1708    12.0893    16.4887 H             1 RES     \\n      39 H           21.2179    13.3708    15.7787 H             1 RES     \\n      40 H           22.9587    13.5120    15.8480 H             1 RES     \\n      41 C           33.9013    15.2623     1.3870 C             1 RES     \\n      42 H           34.0105    16.3517     1.4933 H             1 RES     \\n      43 H           33.7921    14.1729     1.2808 H             1 RES     \\n      44 C           32.5358    15.4248     1.1242 C             1 RES     \\n      45 H           32.6450    16.5142     1.2305 H             1 RES     \\n      46 H           32.4267    14.3354     1.0179 H             1 RES     \\n      47 C           31.1704    15.5873     0.8613 C             1 RES     \\n      48 H           31.2796    16.6767     0.9676 H             1 RES     \\n      49 H           31.0612    14.4979     0.7551 H             1 RES     \\n      50 C           29.8049    15.7498     0.5985 C             1 RES     \\n      51 H           29.9141    16.8392     0.7047 H             1 RES     \\n      52 H           29.6957    14.6604     0.4922 H             1 RES     \\n      53 C           35.2668    15.0998     1.6499 C             1 RES     \\n      54 H           35.1606    14.0401     1.5465 H             1 RES     \\n      55 H           35.9235    15.3148     2.4671 H             1 RES     \\n      56 H           35.6745    15.5074     0.7478 H             1 RES     \\n      57 C           28.4394    15.9123     0.3356 C             1 RES     \\n      58 H           28.5456    16.9720     0.4390 H             1 RES     \\n      59 H           27.5252    15.5986     0.7950 H             1 RES     \\n      60 H           28.4232    15.6548    -0.7035 H             1 RES     \\n      61 C           23.4986    20.3748    34.2147 C             1 RES     \\n      62 H           24.3885    20.4198    34.8597 H             1 RES     \\n      63 H           22.6087    20.3298    33.5697 H             1 RES     \\n      64 C           22.9905    19.3248    34.9889 C             1 RES     \\n      65 H           23.8804    19.3698    35.6339 H             1 RES     \\n      66 H           22.1006    19.2798    34.3439 H             1 RES     \\n      67 C           22.4824    18.2749    35.7631 C             1 RES     \\n      68 H           23.3723    18.3198    36.4081 H             1 RES     \\n      69 H           21.5925    18.2299    35.1181 H             1 RES     \\n      70 C           21.9743    17.2249    36.5373 C             1 RES     \\n      71 H           22.8642    17.2699    37.1824 H             1 RES     \\n      72 H           21.0844    17.1799    35.8923 H             1 RES     \\n      73 C           24.0067    21.4247    33.4405 C             1 RES     \\n      74 H           23.1411    21.3810    32.8130 H             1 RES     \\n      75 H           24.8766    21.5850    32.8380 H             1 RES     \\n      76 H           23.9021    22.2307    34.1375 H             1 RES     \\n      77 C           21.4662    16.1749    37.3116 C             1 RES     \\n      78 H           22.3318    16.2187    37.9390 H             1 RES     \\n      79 H           21.2002    15.1525    37.1410 H             1 RES     \\n      80 H           20.6525    16.6802    37.7901 H             1 RES     \\n      81 C           16.2108    25.4109    29.7253 C             1 RES     \\n      82 H           15.1212    25.4037    29.5745 H             1 RES     \\n      83 H           17.3004    25.4180    29.8760 H             1 RES     \\n      84 C           16.1846    24.0344    29.9794 C             1 RES     \\n      85 H           15.0950    24.0273    29.8287 H             1 RES     \\n      86 H           17.2743    24.0416    30.1301 H             1 RES     \\n      87 C           16.1585    22.6579    30.2336 C             1 RES     \\n      88 H           15.0689    22.6508    30.0829 H             1 RES     \\n      89 H           17.2481    22.6651    30.3843 H             1 RES     \\n      90 C           16.1324    21.2814    30.4877 C             1 RES     \\n      91 H           15.0428    21.2743    30.3370 H             1 RES     \\n      92 H           17.2220    21.2886    30.6384 H             1 RES     \\n      93 C           16.2369    26.7874    29.4711 C             1 RES     \\n      94 H           17.2968    26.7943    29.6177 H             1 RES     \\n      95 H           15.8089    27.6602    29.9185 H             1 RES     \\n      96 H           16.0216    26.7819    28.4224 H             1 RES     \\n      97 C           16.1063    19.9049    30.7419 C             1 RES     \\n      98 H           15.0464    19.8980    30.5953 H             1 RES     \\n      99 H           16.3568    19.2703    31.5663 H             1 RES     \\n     100 H           16.5915    19.5482    29.8567 H             1 RES     \\n     101 C           13.5150    36.6314    32.0602 C             1 RES     \\n     102 H           13.2881    36.7365    33.1314 H             1 RES     \\n     103 H           13.7419    36.5263    30.9890 H             1 RES     \\n     104 C           14.1182    35.3929    32.3094 C             1 RES     \\n     105 H           13.8913    35.4980    33.3806 H             1 RES     \\n     106 H           14.3451    35.2878    31.2382 H             1 RES     \\n     107 C           14.7214    34.1543    32.5587 C             1 RES     \\n     108 H           14.4945    34.2594    33.6299 H             1 RES     \\n     109 H           14.9483    34.0492    31.4875 H             1 RES     \\n     110 C           15.3246    32.9158    32.8080 C             1 RES     \\n     111 H           15.0977    33.0208    33.8792 H             1 RES     \\n     112 H           15.5515    32.8107    31.7368 H             1 RES     \\n     113 C           12.9118    37.8700    31.8109 C             1 RES     \\n     114 H           13.1325    37.7678    30.7689 H             1 RES     \\n     115 H           13.0805    38.8824    32.1139 H             1 RES     \\n     116 H           11.8878    37.6111    31.9860 H             1 RES     \\n     117 C           15.9278    31.6772    33.0573 C             1 RES     \\n     118 H           15.7070    31.7794    34.0992 H             1 RES     \\n     119 H           16.9064    31.2607    32.9388 H             1 RES     \\n     120 H           15.2070    31.0299    32.6015 H             1 RES     \\n     121 C           46.9972    19.7245    37.3939 C             1 RES     \\n     122 H           47.8734    19.0632    37.4639 H             1 RES     \\n     123 H           46.1210    20.3858    37.3238 H             1 RES     \\n     124 C           47.5410    20.5501    38.3852 C             1 RES     \\n     125 H           48.4172    19.8888    38.4553 H             1 RES     \\n     126 H           46.6648    21.2114    38.3151 H             1 RES     \\n     127 C           48.0848    21.3756    39.3765 C             1 RES     \\n     128 H           48.9610    20.7143    39.4466 H             1 RES     \\n     129 H           47.2086    22.0369    39.3064 H             1 RES     \\n     130 C           48.6286    22.2012    40.3678 C             1 RES     \\n     131 H           49.5048    21.5399    40.4379 H             1 RES     \\n     132 H           47.7523    22.8625    40.2978 H             1 RES     \\n     133 C           46.4534    18.8989    36.4025 C             1 RES     \\n     134 H           45.6011    19.5422    36.3344 H             1 RES     \\n     135 H           46.1366    17.8787    36.3400 H             1 RES     \\n     136 H           47.1275    19.1131    35.5988 H             1 RES     \\n     137 C           49.1724    23.0268    41.3592 C             1 RES     \\n     138 H           50.0247    22.3835    41.4273 H             1 RES     \\n     139 H           48.8842    23.3427    42.3402 H             1 RES     \\n     140 H           49.4183    23.8836    40.7663 H             1 RES     \\n     141 C           33.0206    43.4853    36.8140 C             1 RES     \\n     142 H           32.5738    44.3874    36.3706 H             1 RES     \\n     143 H           33.4675    42.5832    37.2574 H             1 RES     \\n     144 C           31.9975    43.4478    37.7688 C             1 RES     \\n     145 H           31.5506    44.3499    37.3255 H             1 RES     \\n     146 H           32.4443    42.5457    38.2122 H             1 RES     \\n     147 C           30.9743    43.4103    38.7237 C             1 RES     \\n     148 H           30.5275    44.3124    38.2803 H             1 RES     \\n     149 H           31.4212    42.5082    39.1671 H             1 RES     \\n     150 C           29.9512    43.3728    39.6785 C             1 RES     \\n     151 H           29.5043    44.2749    39.2352 H             1 RES     \\n     152 H           30.3980    42.4707    40.1219 H             1 RES     \\n     153 C           34.0438    43.5228    35.8591 C             1 RES     \\n     154 H           34.4785    42.6453    36.2904 H             1 RES     \\n     155 H           34.8190    44.2094    35.5892 H             1 RES     \\n     156 H           33.4864    43.2528    34.9858 H             1 RES     \\n     157 C           28.9280    43.3353    40.6334 C             1 RES     \\n     158 H           28.4934    44.2128    40.2021 H             1 RES     \\n     159 H           28.8692    43.3952    41.7002 H             1 RES     \\n     160 H           28.3961    42.4700    40.2948 H             1 RES     \\n     161 C           21.7315    43.0275    35.4964 C             1 RES     \\n     162 H           20.9048    43.3907    36.1246 H             1 RES     \\n     163 H           22.5583    42.6644    34.8682 H             1 RES     \\n     164 C           21.8783    44.3079    34.9494 C             1 RES     \\n     165 H           21.0516    44.6710    35.5776 H             1 RES     \\n     166 H           22.7050    43.9447    34.3212 H             1 RES     \\n     167 C           22.0251    45.5882    34.4024 C             1 RES     \\n     168 H           21.1984    45.9514    35.0307 H             1 RES     \\n     169 H           22.8518    45.2250    33.7742 H             1 RES     \\n     170 C           22.1718    46.8685    33.8554 C             1 RES     \\n     171 H           21.3451    47.2317    34.4837 H             1 RES     \\n     172 H           22.9985    46.5054    33.2272 H             1 RES     \\n     173 C           21.5848    41.7472    36.0434 C             1 RES     \\n     174 H           22.3890    41.3939    35.4323 H             1 RES     \\n     175 H           20.8106    41.0091    36.0763 H             1 RES     \\n     176 H           21.9442    41.9316    37.0349 H             1 RES     \\n     177 C           22.3186    48.1489    33.3084 C             1 RES     \\n     178 H           21.5144    48.5021    33.9195 H             1 RES     \\n     179 H           22.2422    48.5816    32.3327 H             1 RES     \\n     180 H           23.2526    48.4287    33.7507 H             1 RES     \\n     181 C           10.7732    18.1112    14.1462 C             1 RES     \\n     182 H           10.0130    17.3167    14.1162 H             1 RES     \\n     183 H           11.5334    18.9057    14.1761 H             1 RES     \\n     184 C           11.7837    17.1429    14.1826 C             1 RES     \\n     185 H           11.0235    16.3484    14.1526 H             1 RES     \\n     186 H           12.5439    17.9374    14.2125 H             1 RES     \\n     187 C           12.7942    16.1747    14.2190 C             1 RES     \\n     188 H           12.0341    15.3802    14.1890 H             1 RES     \\n     189 H           13.5544    16.9692    14.2490 H             1 RES     \\n     190 C           13.8048    15.2065    14.2554 C             1 RES     \\n     191 H           13.0446    14.4119    14.2254 H             1 RES     \\n     192 H           14.5649    16.0010    14.2854 H             1 RES     \\n     193 C            9.7626    19.0794    14.1097 C             1 RES     \\n     194 H           10.5021    19.8523    14.1389 H             1 RES     \\n     195 H            8.9363    19.3523    14.7326 H             1 RES     \\n     196 H            9.4227    18.9485    13.1030 H             1 RES     \\n     197 C           14.8153    14.2382    14.2918 C             1 RES     \\n     198 H           14.0759    13.4654    14.2626 H             1 RES     \\n     199 H           15.5925    13.9631    14.9740 H             1 RES     \\n     200 H           15.2300    14.3726    13.3139 H             1 RES     \\n     201 C           36.3381    20.8662    29.4521 C             1 RES     \\n     202 F           35.9210    21.7670    28.9781 F             1 RES     \\n     203 F           36.7552    19.9655    29.9261 F             1 RES     \\n     204 C           37.0975    21.6698    30.3109 C             1 RES     \\n     205 F           36.6804    22.5706    29.8369 F             1 RES     \\n     206 F           37.5146    20.7691    30.7849 F             1 RES     \\n     207 C           37.8570    22.4734    31.1697 C             1 RES     \\n     208 F           37.4398    23.3742    30.6957 F             1 RES     \\n     209 F           38.2741    21.5727    31.6437 F             1 RES     \\n     210 C           38.6164    23.2770    32.0284 C             1 RES     \\n     211 F           38.1993    24.1778    31.5545 F             1 RES     \\n     212 F           39.0335    22.3763    32.5024 F             1 RES     \\n     213 C           35.5786    20.0627    28.5934 C             1 RES     \\n     214 F           35.9844    19.1865    29.0544 F             1 RES     \\n     215 F           35.5156    19.9128    27.5356 F             1 RES     \\n     216 F           34.6007    20.2522    28.9857 F             1 RES     \\n     217 C           39.3758    24.0806    32.8872 C             1 RES     \\n     218 F           38.9701    24.9568    32.4262 F             1 RES     \\n     219 F           40.4179    24.2290    33.0806 F             1 RES     \\n     220 F           38.8650    23.8933    33.8093 F             1 RES     \\n     221 C           25.3968    32.6992     6.8270 C             1 RES     \\n     222 F           25.8082    31.7775     7.2642 F             1 RES     \\n     223 F           24.9854    33.6210     6.3899 F             1 RES     \\n     224 C           25.7868    33.4135     7.9661 C             1 RES     \\n     225 F           26.1982    32.4918     8.4033 F             1 RES     \\n     226 F           25.3755    34.3353     7.5290 F             1 RES     \\n     227 C           26.1769    34.1279     9.1053 C             1 RES     \\n     228 F           26.5883    33.2061     9.5424 F             1 RES     \\n     229 F           25.7655    35.0496     8.6681 F             1 RES     \\n     230 C           26.5669    34.8422    10.2444 C             1 RES     \\n     231 F           26.9783    33.9204    10.6815 F             1 RES     \\n     232 F           26.1556    35.7640     9.8072 F             1 RES     \\n     233 C           25.0068    31.9849     5.6879 C             1 RES     \\n     234 F           24.6066    32.8815     5.2627 F             1 RES     \\n     235 F           24.3484    31.1670     5.4811 F             1 RES     \\n     236 F           25.9682    31.7856     5.2612 F             1 RES     \\n     237 C           26.9570    35.5565    11.3835 C             1 RES     \\n     238 F           27.3572    34.6599    11.8087 F             1 RES     \\n     239 F           26.4601    36.1216    12.1444 F             1 RES     \\n     240 F           27.7523    36.1402    10.9676 F             1 RES     \\n     241 C            8.4194    44.1134     5.3250 C             1 RES     \\n     242 F            7.4009    44.4930     5.4945 F             1 RES     \\n     243 F            9.4378    43.7339     5.1555 F             1 RES     \\n     244 C            7.9560    42.8013     5.4790 C             1 RES     \\n     245 F            6.9376    43.1809     5.6485 F             1 RES     \\n     246 F            8.9745    42.4218     5.3095 F             1 RES     \\n     247 C            7.4927    41.4892     5.6329 C             1 RES     \\n     248 F            6.4742    41.8688     5.8024 F             1 RES     \\n     249 F            8.5111    41.1097     5.4634 F             1 RES     \\n     250 C            7.0293    40.1771     5.7868 C             1 RES     \\n     251 F            6.0109    40.5566     5.9563 F             1 RES     \\n     252 F            8.0478    39.7976     5.6173 F             1 RES     \\n     253 C            8.8827    45.4255     5.1711 C             1 RES     \\n     254 F            9.8734    45.0564     5.0062 F             1 RES     \\n     255 F            8.9257    46.3026     5.7828 F             1 RES     \\n     256 F            8.4310    45.6679     4.2312 F             1 RES     \\n     257 C            6.5660    38.8650     5.9408 C             1 RES     \\n     258 F            5.5753    39.2342     6.1056 F             1 RES     \\n     259 F            6.7611    38.0543     6.6115 F             1 RES     \\n     260 F            6.6555    38.5218     4.9306 F             1 RES     \\n     261 C           27.4326    29.2094    36.8039 C             1 RES     \\n     262 F           28.4375    29.5313    36.4930 F             1 RES     \\n     263 F           26.4277    28.8876    37.1148 F             1 RES     \\n     264 C           27.3151    30.3510    37.6058 C             1 RES     \\n     265 F           28.3199    30.6728    37.2949 F             1 RES     \\n     266 F           26.3102    30.0292    37.9167 F             1 RES     \\n     267 C           27.1975    31.4925    38.4077 C             1 RES     \\n     268 F           28.2024    31.8144    38.0968 F             1 RES     \\n     269 F           26.1927    31.1707    38.7186 F             1 RES     \\n     270 C           27.0800    32.6341    39.2096 C             1 RES     \\n     271 F           28.0849    32.9559    38.8987 F             1 RES     \\n     272 F           26.0751    32.3123    39.5205 F             1 RES     \\n     273 C           27.5501    28.0679    36.0020 C             1 RES     \\n     274 F           26.5726    27.7548    36.3044 F             1 RES     \\n     275 F           28.2007    27.2191    35.9631 F             1 RES     \\n     276 F           27.4962    28.5208    35.0334 F             1 RES     \\n     277 C           26.9625    33.7756    40.0115 C             1 RES     \\n     278 F           27.9400    34.0887    39.7091 F             1 RES     \\n     279 F           26.8317    33.9720    41.0553 F             1 RES     \\n     280 F           26.2259    34.3148    39.4520 F             1 RES     \\n     281 C           31.0923    32.3306    18.1760 C             1 RES     \\n     282 F           32.0463    32.8469    18.3580 F             1 RES     \\n     283 F           30.1382    31.8142    17.9940 F             1 RES     \\n     284 C           30.4062    33.3769    18.8040 C             1 RES     \\n     285 F           31.3602    33.8933    18.9860 F             1 RES     \\n     286 F           29.4521    32.8606    18.6220 F             1 RES     \\n     287 C           29.7200    34.4233    19.4320 C             1 RES     \\n     288 F           30.6741    34.9397    19.6140 F             1 RES     \\n     289 F           28.7660    33.9069    19.2501 F             1 RES     \\n     290 C           29.0339    35.4697    20.0601 C             1 RES     \\n     291 F           29.9880    35.9860    20.2420 F             1 RES     \\n     292 F           28.0799    34.9533    19.8781 F             1 RES     \\n     293 C           31.7784    31.2842    17.5480 C             1 RES     \\n     294 F           30.8503    30.7819    17.3710 F             1 RES     \\n     295 F           32.5216    30.5701    17.8357 F             1 RES     \\n     296 F           32.0904    31.7834    16.6537 F             1 RES     \\n     297 C           28.3478    36.5160    20.6881 C             1 RES     \\n     298 F           29.2759    37.0183    20.8651 F             1 RES     \\n     299 F           27.7181    36.6162    21.5475 F             1 RES     \\n     300 F           27.8632    36.9506    19.8380 F             1 RES     \\n     301 C            9.2388    33.7420     5.2309 C             1 RES     \\n     302 F            9.3756    34.6513     5.8346 F             1 RES     \\n     303 F            9.1020    32.8327     4.6272 F             1 RES     \\n     304 C            7.9977    34.2194     4.7929 C             1 RES     \\n     305 F            8.1345    35.1288     5.3966 F             1 RES     \\n     306 F            7.8609    33.3101     4.1893 F             1 RES     \\n     307 C            6.7566    34.6969     4.3550 C             1 RES     \\n     308 F            6.8934    35.6062     4.9587 F             1 RES     \\n     309 F            6.6198    33.7875     3.7513 F             1 RES     \\n     310 C            5.5155    35.1743     3.9171 C             1 RES     \\n     311 F            5.6523    36.0836     4.5207 F             1 RES     \\n     312 F            5.3788    34.2649     3.3134 F             1 RES     \\n     313 C           10.4799    33.2646     5.6688 C             1 RES     \\n     314 F           10.3468    32.3801     5.0816 F             1 RES     \\n     315 F           10.9149    33.0052     6.6115 F             1 RES     \\n     316 F           11.1273    33.9424     5.1516 F             1 RES     \\n     317 C            4.2745    35.6517     3.4791 C             1 RES     \\n     318 F            4.4075    36.5362     4.0663 F             1 RES     \\n     319 F            3.2573    35.3265     3.5489 F             1 RES     \\n     320 F            4.5122    35.8628     2.4568 F             1 RES     \\n     321 C           32.6373    12.2490    38.8187 C             1 RES     \\n     322 F           31.5922    12.1410    38.4929 F             1 RES     \\n     323 F           33.6824    12.3570    39.1445 F             1 RES     \\n     324 C           32.5792    10.9876    39.4232 C             1 RES     \\n     325 F           31.5342    10.8796    39.0974 F             1 RES     \\n     326 F           33.6243    11.0956    39.7490 F             1 RES     \\n     327 C           32.5211     9.7261    40.0277 C             1 RES     \\n     328 F           31.4761     9.6182    39.7019 F             1 RES     \\n     329 F           33.5662     9.8341    40.3535 F             1 RES     \\n     330 C           32.4630     8.4647    40.6322 C             1 RES     \\n     331 F           31.4180     8.3567    40.3064 F             1 RES     \\n     332 F           33.5081     8.5727    40.9580 F             1 RES     \\n     333 C           32.6954    13.5104    38.2142 C             1 RES     \\n     334 F           33.7120    13.6155    38.5311 F             1 RES     \\n     335 F           32.1862    14.4442    38.3327 F             1 RES     \\n     336 F           32.6709    13.2189    37.1843 F             1 RES     \\n     337 C           32.4049     7.2033    41.2367 C             1 RES     \\n     338 F           31.3884     7.0982    40.9198 F             1 RES     \\n     339 F           32.5103     6.8214    42.2308 F             1 RES     \\n     340 F           33.0437     6.6557    40.5746 F             1 RES     \\n     341 C           40.9708    38.5887    17.5255 C             1 RES     \\n     342 F           41.4363    39.4580    17.0381 F             1 RES     \\n     343 F           40.5053    37.7193    18.0128 F             1 RES     \\n     344 C           39.8014    39.3303    17.7314 C             1 RES     \\n     345 F           40.2669    40.1997    17.2441 F             1 RES     \\n     346 F           39.3359    38.4609    18.2188 F             1 RES     \\n     347 C           38.6320    40.0719    17.9374 C             1 RES     \\n     348 F           39.0975    40.9413    17.4501 F             1 RES     \\n     349 F           38.1665    39.2026    18.4247 F             1 RES     \\n     350 C           37.4626    40.8136    18.1434 C             1 RES     \\n     351 F           37.9281    41.6830    17.6561 F             1 RES     \\n     352 F           36.9971    39.9442    18.6307 F             1 RES     \\n     353 C           42.1403    37.8470    17.3195 C             1 RES     \\n     354 F           41.6874    37.0014    17.7935 F             1 RES     \\n     355 F           43.1629    37.9228    17.6257 F             1 RES     \\n     356 F           42.0940    37.7277    16.2565 F             1 RES     \\n     357 C           36.2931    41.5552    18.3494 C             1 RES     \\n     358 F           36.7460    42.4009    17.8753 F             1 RES     \\n     359 F           35.7289    41.8814    19.1981 F             1 RES     \\n     360 F           35.6424    41.0633    17.6560 F             1 RES     \\n     361 C           21.1069    42.6029    11.1479 C             1 RES     \\n     362 F           21.8346    43.4276    11.1296 F             1 RES     \\n     363 F           20.3792    41.7782    11.1663 F             1 RES     \\n     364 C           20.0762    43.5059    10.8610 C             1 RES     \\n     365 F           20.8040    44.3306    10.8427 F             1 RES     \\n     366 F           19.3485    42.6812    10.8793 F             1 RES     \\n     367 C           19.0456    44.4090    10.5740 C             1 RES     \\n     368 F           19.7733    45.2336    10.5557 F             1 RES     \\n     369 F           18.3179    43.5843    10.5923 F             1 RES     \\n     370 C           18.0150    45.3120    10.2871 C             1 RES     \\n     371 F           18.7427    46.1367    10.2688 F             1 RES     \\n     372 F           17.2873    44.4873    10.3054 F             1 RES     \\n     373 C           22.1375    41.6998    11.4349 C             1 RES     \\n     374 F           21.4296    40.8976    11.4527 F             1 RES     \\n     375 F           22.8464    41.5680    12.2256 F             1 RES     \\n     376 F           22.6488    41.7039    10.4943 F             1 RES     \\n     377 C           16.9844    46.2150    10.0001 C             1 RES     \\n     378 F           17.6922    47.0172     9.9823 F             1 RES     \\n     379 F           16.0888    46.5400    10.4875 F             1 RES     \\n     380 F           16.7569    45.9173     8.9972 F             1 RES     \\n     381 C           42.6139    28.8987    14.8125 C             1 RES     \\n     382 F           43.3781    28.1095    14.7567 F             1 RES     \\n     383 F           41.8496    29.6879    14.8683 F             1 RES     \\n     384 C           43.5515    29.8382    14.3675 C             1 RES     \\n     385 F           44.3158    29.0491    14.3117 F             1 RES     \\n     386 F           42.7873    30.6274    14.4233 F             1 RES     \\n     387 C           44.4892    30.7778    13.9224 C             1 RES     \\n     388 F           45.2535    29.9886    13.8666 F             1 RES     \\n     389 F           43.7249    31.5669    13.9782 F             1 RES     \\n     390 C           45.4269    31.7173    13.4774 C             1 RES     \\n     391 F           46.1911    30.9281    13.4216 F             1 RES     \\n     392 F           44.6626    32.5065    13.5332 F             1 RES     \\n     393 C           41.6762    27.9592    15.2575 C             1 RES     \\n     394 F           40.9328    28.7268    15.3118 F             1 RES     \\n     395 F           41.5803    27.3090    16.1021 F             1 RES     \\n     396 F           41.5427    27.3960    14.3568 F             1 RES     \\n     397 C           46.3646    32.6568    13.0324 C             1 RES     \\n     398 F           47.1080    31.8892    12.9781 F             1 RES     \\n     399 F           46.8027    33.5511    13.4243 F             1 RES     \\n     400 F           45.9775    32.8488    12.0528 F             1 RES     \\n@<TRIPOS>BOND\\n       1        1        2 1\\n       2        3        1 1\\n       3        4        1 1\\n       4       13        1 1\\n       5        5        4 1\\n       6        6        4 1\\n       7        7        4 1\\n       8       14       13 1\\n       9       15       13 1\\n      10       16       13 1\\n      11        8        7 1\\n      12        9        7 1\\n      13       10        7 1\\n      14       11       10 1\\n      15       12       10 1\\n      16       17       10 1\\n      17       18       17 1\\n      18       19       17 1\\n      19       20       17 1\\n      20       21       22 1\\n      21       23       21 1\\n      22       24       21 1\\n      23       33       21 1\\n      24       25       24 1\\n      25       26       24 1\\n      26       27       24 1\\n      27       34       33 1\\n      28       35       33 1\\n      29       36       33 1\\n      30       28       27 1\\n      31       29       27 1\\n      32       30       27 1\\n      33       31       30 1\\n      34       32       30 1\\n      35       37       30 1\\n      36       38       37 1\\n      37       39       37 1\\n      38       40       37 1\\n      39       41       42 1\\n      40       43       41 1\\n      41       44       41 1\\n      42       53       41 1\\n      43       45       44 1\\n      44       46       44 1\\n      45       47       44 1\\n      46       54       53 1\\n      47       55       53 1\\n      48       56       53 1\\n      49       48       47 1\\n      50       49       47 1\\n      51       50       47 1\\n      52       51       50 1\\n      53       52       50 1\\n      54       57       50 1\\n      55       58       57 1\\n      56       59       57 1\\n      57       60       57 1\\n      58       61       62 1\\n      59       63       61 1\\n      60       64       61 1\\n      61       73       61 1\\n      62       65       64 1\\n      63       66       64 1\\n      64       67       64 1\\n      65       74       73 1\\n      66       75       73 1\\n      67       76       73 1\\n      68       68       67 1\\n      69       69       67 1\\n      70       70       67 1\\n      71       71       70 1\\n      72       72       70 1\\n      73       77       70 1\\n      74       78       77 1\\n      75       79       77 1\\n      76       80       77 1\\n      77       81       82 1\\n      78       83       81 1\\n      79       84       81 1\\n      80       93       81 1\\n      81       85       84 1\\n      82       86       84 1\\n      83       87       84 1\\n      84       94       93 1\\n      85       95       93 1\\n      86       96       93 1\\n      87       88       87 1\\n      88       89       87 1\\n      89       90       87 1\\n      90       91       90 1\\n      91       92       90 1\\n      92       97       90 1\\n      93       98       97 1\\n      94       99       97 1\\n      95      100       97 1\\n      96      101      102 1\\n      97      103      101 1\\n      98      104      101 1\\n      99      113      101 1\\n     100      105      104 1\\n     101      106      104 1\\n     102      107      104 1\\n     103      114      113 1\\n     104      115      113 1\\n     105      116      113 1\\n     106      108      107 1\\n     107      109      107 1\\n     108      110      107 1\\n     109      111      110 1\\n     110      112      110 1\\n     111      117      110 1\\n     112      118      117 1\\n     113      119      117 1\\n     114      120      117 1\\n     115      121      122 1\\n     116      123      121 1\\n     117      124      121 1\\n     118      133      121 1\\n     119      125      124 1\\n     120      126      124 1\\n     121      127      124 1\\n     122      134      133 1\\n     123      135      133 1\\n     124      136      133 1\\n     125      128      127 1\\n     126      129      127 1\\n     127      130      127 1\\n     128      131      130 1\\n     129      132      130 1\\n     130      137      130 1\\n     131      138      137 1\\n     132      139      137 1\\n     133      140      137 1\\n     134      141      142 1\\n     135      143      141 1\\n     136      144      141 1\\n     137      153      141 1\\n     138      145      144 1\\n     139      146      144 1\\n     140      147      144 1\\n     141      154      153 1\\n     142      155      153 1\\n     143      156      153 1\\n     144      148      147 1\\n     145      149      147 1\\n     146      150      147 1\\n     147      151      150 1\\n     148      152      150 1\\n     149      157      150 1\\n     150      158      157 1\\n     151      159      157 1\\n     152      160      157 1\\n     153      161      162 1\\n     154      163      161 1\\n     155      164      161 1\\n     156      173      161 1\\n     157      165      164 1\\n     158      166      164 1\\n     159      167      164 1\\n     160      174      173 1\\n     161      175      173 1\\n     162      176      173 1\\n     163      168      167 1\\n     164      169      167 1\\n     165      170      167 1\\n     166      171      170 1\\n     167      172      170 1\\n     168      177      170 1\\n     169      178      177 1\\n     170      179      177 1\\n     171      180      177 1\\n     172      181      182 1\\n     173      183      181 1\\n     174      184      181 1\\n     175      193      181 1\\n     176      185      184 1\\n     177      186      184 1\\n     178      187      184 1\\n     179      194      193 1\\n     180      195      193 1\\n     181      196      193 1\\n     182      188      187 1\\n     183      189      187 1\\n     184      190      187 1\\n     185      191      190 1\\n     186      192      190 1\\n     187      197      190 1\\n     188      198      197 1\\n     189      199      197 1\\n     190      200      197 1\\n     191      201      202 1\\n     192      203      201 1\\n     193      204      201 1\\n     194      213      201 1\\n     195      205      204 1\\n     196      206      204 1\\n     197      207      204 1\\n     198      214      213 1\\n     199      215      213 1\\n     200      216      213 1\\n     201      208      207 1\\n     202      209      207 1\\n     203      210      207 1\\n     204      211      210 1\\n     205      212      210 1\\n     206      217      210 1\\n     207      218      217 1\\n     208      219      217 1\\n     209      220      217 1\\n     210      221      222 1\\n     211      223      221 1\\n     212      224      221 1\\n     213      233      221 1\\n     214      225      224 1\\n     215      226      224 1\\n     216      227      224 1\\n     217      234      233 1\\n     218      235      233 1\\n     219      236      233 1\\n     220      228      227 1\\n     221      229      227 1\\n     222      230      227 1\\n     223      231      230 1\\n     224      232      230 1\\n     225      237      230 1\\n     226      238      237 1\\n     227      239      237 1\\n     228      240      237 1\\n     229      241      242 1\\n     230      243      241 1\\n     231      244      241 1\\n     232      253      241 1\\n     233      245      244 1\\n     234      246      244 1\\n     235      247      244 1\\n     236      254      253 1\\n     237      255      253 1\\n     238      256      253 1\\n     239      248      247 1\\n     240      249      247 1\\n     241      250      247 1\\n     242      251      250 1\\n     243      252      250 1\\n     244      257      250 1\\n     245      258      257 1\\n     246      259      257 1\\n     247      260      257 1\\n     248      261      262 1\\n     249      263      261 1\\n     250      264      261 1\\n     251      273      261 1\\n     252      265      264 1\\n     253      266      264 1\\n     254      267      264 1\\n     255      274      273 1\\n     256      275      273 1\\n     257      276      273 1\\n     258      268      267 1\\n     259      269      267 1\\n     260      270      267 1\\n     261      271      270 1\\n     262      272      270 1\\n     263      277      270 1\\n     264      278      277 1\\n     265      279      277 1\\n     266      280      277 1\\n     267      281      282 1\\n     268      283      281 1\\n     269      284      281 1\\n     270      293      281 1\\n     271      285      284 1\\n     272      286      284 1\\n     273      287      284 1\\n     274      294      293 1\\n     275      295      293 1\\n     276      296      293 1\\n     277      288      287 1\\n     278      289      287 1\\n     279      290      287 1\\n     280      291      290 1\\n     281      292      290 1\\n     282      297      290 1\\n     283      298      297 1\\n     284      299      297 1\\n     285      300      297 1\\n     286      301      302 1\\n     287      303      301 1\\n     288      304      301 1\\n     289      313      301 1\\n     290      305      304 1\\n     291      306      304 1\\n     292      307      304 1\\n     293      314      313 1\\n     294      315      313 1\\n     295      316      313 1\\n     296      308      307 1\\n     297      309      307 1\\n     298      310      307 1\\n     299      311      310 1\\n     300      312      310 1\\n     301      317      310 1\\n     302      318      317 1\\n     303      319      317 1\\n     304      320      317 1\\n     305      321      322 1\\n     306      323      321 1\\n     307      324      321 1\\n     308      333      321 1\\n     309      325      324 1\\n     310      326      324 1\\n     311      327      324 1\\n     312      334      333 1\\n     313      335      333 1\\n     314      336      333 1\\n     315      328      327 1\\n     316      329      327 1\\n     317      330      327 1\\n     318      331      330 1\\n     319      332      330 1\\n     320      337      330 1\\n     321      338      337 1\\n     322      339      337 1\\n     323      340      337 1\\n     324      341      342 1\\n     325      343      341 1\\n     326      344      341 1\\n     327      353      341 1\\n     328      345      344 1\\n     329      346      344 1\\n     330      347      344 1\\n     331      354      353 1\\n     332      355      353 1\\n     333      356      353 1\\n     334      348      347 1\\n     335      349      347 1\\n     336      350      347 1\\n     337      351      350 1\\n     338      352      350 1\\n     339      357      350 1\\n     340      358      357 1\\n     341      359      357 1\\n     342      360      357 1\\n     343      361      362 1\\n     344      363      361 1\\n     345      364      361 1\\n     346      373      361 1\\n     347      365      364 1\\n     348      366      364 1\\n     349      367      364 1\\n     350      374      373 1\\n     351      375      373 1\\n     352      376      373 1\\n     353      368      367 1\\n     354      369      367 1\\n     355      370      367 1\\n     356      371      370 1\\n     357      372      370 1\\n     358      377      370 1\\n     359      378      377 1\\n     360      379      377 1\\n     361      380      377 1\\n     362      381      382 1\\n     363      383      381 1\\n     364      384      381 1\\n     365      393      381 1\\n     366      385      384 1\\n     367      386      384 1\\n     368      387      384 1\\n     369      394      393 1\\n     370      395      393 1\\n     371      396      393 1\\n     372      388      387 1\\n     373      389      387 1\\n     374      390      387 1\\n     375      391      390 1\\n     376      392      390 1\\n     377      397      390 1\\n     378      398      397 1\\n     379      399      397 1\\n     380      400      397 1\\n@<TRIPOS>SUBSTRUCTURE\\n       1 RES             1 RESIDUE    0 **** ROOT      0\\n\",\"mol2\");\n",
       "\tviewer_1623442349123816.setStyle({\"stick\": {\"radius\": 0.2, \"color\": \"grey\"}, \"sphere\": {\"scale\": 0.3, \"colorscheme\": {}}});\n",
       "\tviewer_1623442349123816.zoomTo();\n",
       "viewer_1623442349123816.render();\n",
       "});\n",
       "</script>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "text/plain": [
       "<py3Dmol.view at 0x7feda969fcd0>"
      ]
     },
     "execution_count": 10,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "box_of_chains = mb.solvate(solute=box_of_hexanes, solvent=perfluorohexane, n_solvent=10, box=box)\n",
    "box_of_chains.visualize()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Alternatively, the `fill_box` routine can take an array of `Compounds` (note, `n_compounds` must also be an array of corresponding length). "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "application/3dmoljs_load.v0": "<div id=\"3dmolviewer_16234423496157708\"  style=\"position: relative; width: 640px; height: 480px\">\n        <p id=\"3dmolwarning_16234423496157708\" 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    var tag = document.createElement('script');\n    tag.src = uri;\n    tag.async = true;\n    tag.onload = () => {\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://3dmol.org/build/3Dmol.js');\n}\n\nvar viewer_16234423496157708 = null;\nvar warn = document.getElementById(\"3dmolwarning_16234423496157708\");\nif(warn) {\n    warn.parentNode.removeChild(warn);\n}\n$3Dmolpromise.then(function() {\nviewer_16234423496157708 = $3Dmol.createViewer($(\"#3dmolviewer_16234423496157708\"),{backgroundColor:\"white\"});\nviewer_16234423496157708.zoomTo();\n\tviewer_16234423496157708.addModel(\"@<TRIPOS>MOLECULE\\nRES\\n400 380 1 0 1\\nSMALL\\nNO_CHARGES\\n@<TRIPOS>CRYSIN\\n   50.0000    50.0000    50.0000    90.0000    90.0000    90.0000  1  1\\n@<TRIPOS>ATOM\\n       1 C           19.0435    16.8650    15.6355 C             1 RES     \\n       2 H           19.5485    17.6674    15.0776 H             1 RES     \\n       3 H           18.5386    16.0627    16.1935 H             1 RES     \\n       4 C           17.9635    17.7196    15.8870 C             1 RES     \\n       5 H           18.4684    18.5219    15.3291 H             1 RES     \\n       6 H           17.4586    16.9173    16.4450 H             1 RES     \\n       7 C           16.8835    18.5742    16.1385 C             1 RES     \\n       8 H           17.3884    19.3765    15.5806 H             1 RES     \\n       9 H           16.3785    17.7718    16.6964 H             1 RES     \\n      10 C           15.8034    19.4287    16.3900 C             1 RES     \\n      11 H           16.3084    20.2311    15.8320 H             1 RES     \\n      12 H           15.2985    18.6264    16.9479 H             1 RES     \\n      13 C           20.1236    16.0105    15.3841 C             1 RES     \\n      14 H           19.6324    15.2300    15.9268 H             1 RES     \\n      15 H           21.1684    16.0031    15.6153 H             1 RES     \\n      16 H           19.9895    15.8537    14.3335 H             1 RES     \\n      17 C           14.7234    20.2833    16.6415 C             1 RES     \\n      18 H           15.2145    21.0637    16.0987 H             1 RES     \\n      19 H           14.2540    20.6940    17.5111 H             1 RES     \\n      20 H           13.9823    19.8267    16.0181 H             1 RES     \\n      21 C           34.1018     8.9930    40.1602 C             1 RES     \\n      22 H           34.8295     9.8177    40.1419 H             1 RES     \\n      23 H           33.3741     8.1683    40.1785 H             1 RES     \\n      24 C           33.0711     9.8960    39.8732 C             1 RES     \\n      25 H           33.7989    10.7207    39.8549 H             1 RES     \\n      26 H           32.3434     9.0713    39.8916 H             1 RES     \\n      27 C           32.0405    10.7990    39.5863 C             1 RES     \\n      28 H           32.7682    11.6237    39.5680 H             1 RES     \\n      29 H           31.3128     9.9744    39.6046 H             1 RES     \\n      30 C           31.0099    11.7021    39.2993 C             1 RES     \\n      31 H           31.7376    12.5268    39.2810 H             1 RES     \\n      32 H           30.2822    10.8774    39.3176 H             1 RES     \\n      33 C           35.1324     8.0899    40.4471 C             1 RES     \\n      34 H           34.4245     7.2877    40.4650 H             1 RES     \\n      35 H           35.8413     7.9581    41.2379 H             1 RES     \\n      36 H           35.6437     8.0940    39.5065 H             1 RES     \\n      37 C           29.9793    12.6051    39.0124 C             1 RES     \\n      38 H           30.6871    13.4073    38.9945 H             1 RES     \\n      39 H           29.0837    12.9301    39.4997 H             1 RES     \\n      40 H           29.7518    12.3074    38.0094 H             1 RES     \\n      41 C           21.4892    19.3261    22.1954 C             1 RES     \\n      42 H           22.2535    18.5370    22.1397 H             1 RES     \\n      43 H           20.7249    20.1153    22.2512 H             1 RES     \\n      44 C           22.4269    20.2657    21.7504 C             1 RES     \\n      45 H           23.1911    19.4765    21.6946 H             1 RES     \\n      46 H           21.6626    21.0548    21.8062 H             1 RES     \\n      47 C           23.3646    21.2052    21.3054 C             1 RES     \\n      48 H           24.1288    20.4160    21.2496 H             1 RES     \\n      49 H           22.6003    21.9944    21.3612 H             1 RES     \\n      50 C           24.3022    22.1447    20.8604 C             1 RES     \\n      51 H           25.0665    21.3555    20.8046 H             1 RES     \\n      52 H           23.5380    22.9339    20.9162 H             1 RES     \\n      53 C           20.5515    18.3866    22.6405 C             1 RES     \\n      54 H           19.8081    19.1543    22.6948 H             1 RES     \\n      55 H           20.4557    17.7364    23.4851 H             1 RES     \\n      56 H           20.4181    17.8234    21.7398 H             1 RES     \\n      57 C           25.2399    23.0843    20.4153 C             1 RES     \\n      58 H           25.9833    22.3166    20.3611 H             1 RES     \\n      59 H           25.6781    23.9785    20.8072 H             1 RES     \\n      60 H           24.8528    23.2763    19.4358 H             1 RES     \\n      61 C           45.2330    24.7839    35.8055 C             1 RES     \\n      62 H           45.2225    24.9760    34.7225 H             1 RES     \\n      63 H           45.2436    24.5917    36.8886 H             1 RES     \\n      64 C           43.8471    24.9760    35.8531 C             1 RES     \\n      65 H           43.8366    25.1682    34.7701 H             1 RES     \\n      66 H           43.8576    24.7839    36.9361 H             1 RES     \\n      67 C           42.4612    25.1682    35.9006 C             1 RES     \\n      68 H           42.4507    25.3604    34.8176 H             1 RES     \\n      69 H           42.4717    24.9760    36.9837 H             1 RES     \\n      70 C           41.0752    25.3604    35.9482 C             1 RES     \\n      71 H           41.0647    25.5525    34.8652 H             1 RES     \\n      72 H           41.0858    25.1682    37.0312 H             1 RES     \\n      73 C           46.6190    24.5917    35.7580 C             1 RES     \\n      74 H           46.6292    24.4048    36.8115 H             1 RES     \\n      75 H           47.4690    25.1852    35.4924 H             1 RES     \\n      76 H           46.6546    23.6610    35.2299 H             1 RES     \\n      77 C           39.6893    25.5525    35.9958 C             1 RES     \\n      78 H           39.6791    25.7395    34.9423 H             1 RES     \\n      79 H           39.0236    26.2324    36.4854 H             1 RES     \\n      80 H           39.3734    24.5468    36.1830 H             1 RES     \\n      81 C           32.5581    10.6701     9.0833 C             1 RES     \\n      82 H           33.2544    10.7769     9.9282 H             1 RES     \\n      83 H           31.8619    10.5634     8.2384 H             1 RES     \\n      84 C           33.4884     9.8621     8.4187 C             1 RES     \\n      85 H           34.1847     9.9688     9.2636 H             1 RES     \\n      86 H           32.7921     9.7553     7.5739 H             1 RES     \\n      87 C           34.4187     9.0540     7.7542 C             1 RES     \\n      88 H           35.1149     9.1608     8.5991 H             1 RES     \\n      89 H           33.7224     8.9473     6.9093 H             1 RES     \\n      90 C           35.3490     8.2460     7.0896 C             1 RES     \\n      91 H           36.0452     8.3527     7.9345 H             1 RES     \\n      92 H           34.6527     8.1392     6.2448 H             1 RES     \\n      93 C           31.6278    11.4782     9.7478 C             1 RES     \\n      94 H           30.9506    11.3744     8.9260 H             1 RES     \\n      95 H           31.6022    12.4862    10.1064 H             1 RES     \\n      96 H           31.3391    10.8122    10.5348 H             1 RES     \\n      97 C           36.2792     7.4379     6.4251 C             1 RES     \\n      98 H           36.9565     7.5417     7.2469 H             1 RES     \\n      99 H           36.8237     7.4889     5.5052 H             1 RES     \\n     100 H           35.7791     6.4937     6.4918 H             1 RES     \\n     101 C           38.3372    38.4529    16.3461 C             1 RES     \\n     102 H           38.2335    37.6492    17.0900 H             1 RES     \\n     103 H           38.4409    39.2566    15.6023 H             1 RES     \\n     104 C           38.8949    39.2857    17.3236 C             1 RES     \\n     105 H           38.7912    38.4820    18.0675 H             1 RES     \\n     106 H           38.9986    40.0893    16.5797 H             1 RES     \\n     107 C           39.4526    40.1184    18.3011 C             1 RES     \\n     108 H           39.3489    39.3148    19.0450 H             1 RES     \\n     109 H           39.5563    40.9221    17.5572 H             1 RES     \\n     110 C           40.0103    40.9512    19.2785 C             1 RES     \\n     111 H           39.9066    40.1475    20.0224 H             1 RES     \\n     112 H           40.1140    41.7549    18.5347 H             1 RES     \\n     113 C           37.7795    37.6201    15.3687 C             1 RES     \\n     114 H           37.8803    38.4019    14.6451 H             1 RES     \\n     115 H           36.8437    37.1208    15.2266 H             1 RES     \\n     116 H           38.5797    36.9188    15.2504 H             1 RES     \\n     117 C           40.5680    41.7840    20.2560 C             1 RES     \\n     118 H           40.4671    41.0022    20.9796 H             1 RES     \\n     119 H           40.3123    42.7212    20.7049 H             1 RES     \\n     120 H           41.5798    41.8196    19.9076 H             1 RES     \\n     121 C           31.6895     9.8477    13.7245 C             1 RES     \\n     122 H           32.6171    10.3173    14.0836 H             1 RES     \\n     123 H           30.7619     9.3781    13.3653 H             1 RES     \\n     124 C           30.9748    11.0044    14.0579 C             1 RES     \\n     125 H           31.9024    11.4740    14.4171 H             1 RES     \\n     126 H           30.0472    10.5348    13.6988 H             1 RES     \\n     127 C           30.2600    12.1611    14.3914 C             1 RES     \\n     128 H           31.1876    12.6307    14.7506 H             1 RES     \\n     129 H           29.3324    11.6915    14.0323 H             1 RES     \\n     130 C           29.5453    13.3178    14.7249 C             1 RES     \\n     131 H           30.4729    13.7874    15.0840 H             1 RES     \\n     132 H           28.6177    12.8482    14.3657 H             1 RES     \\n     133 C           32.4042     8.6910    13.3910 C             1 RES     \\n     134 H           31.5019     8.2342    13.0416 H             1 RES     \\n     135 H           32.9881     7.9681    13.9217 H             1 RES     \\n     136 H           32.9646     9.0589    12.5562 H             1 RES     \\n     137 C           28.8306    14.4745    15.0584 C             1 RES     \\n     138 H           29.7329    14.9313    15.4077 H             1 RES     \\n     139 H           28.0272    14.7174    15.7223 H             1 RES     \\n     140 H           28.6040    14.8366    14.0766 H             1 RES     \\n     141 C           20.0979    45.6372    11.7241 C             1 RES     \\n     142 H           21.0644    45.5371    11.2085 H             1 RES     \\n     143 H           19.1315    45.7373    12.2398 H             1 RES     \\n     144 C           19.6759    44.4234    11.1688 C             1 RES     \\n     145 H           20.6423    44.3233    10.6531 H             1 RES     \\n     146 H           18.7094    44.5235    11.6845 H             1 RES     \\n     147 C           19.2538    43.2095    10.6135 C             1 RES     \\n     148 H           20.2203    43.1094    10.0978 H             1 RES     \\n     149 H           18.2874    43.3096    11.1292 H             1 RES     \\n     150 C           18.8318    41.9956    10.0581 C             1 RES     \\n     151 H           19.7982    41.8955     9.5424 H             1 RES     \\n     152 H           17.8653    42.0957    10.5738 H             1 RES     \\n     153 C           20.5200    46.8511    12.2795 C             1 RES     \\n     154 H           19.5799    46.9485    12.7811 H             1 RES     \\n     155 H           20.8236    47.8052    11.9018 H             1 RES     \\n     156 H           21.2560    46.4891    12.9676 H             1 RES     \\n     157 C           18.4097    40.7818     9.5028 C             1 RES     \\n     158 H           19.3498    40.6844     9.0012 H             1 RES     \\n     159 H           17.6224    40.4674     8.8498 H             1 RES     \\n     160 H           18.4093    40.1709    10.3821 H             1 RES     \\n     161 C           16.8627    44.0187     7.2450 C             1 RES     \\n     162 H           17.4388    43.1036     7.4467 H             1 RES     \\n     163 H           16.2866    44.9338     7.0433 H             1 RES     \\n     164 C           18.0553    44.7334     7.0814 C             1 RES     \\n     165 H           18.6314    43.8184     7.2831 H             1 RES     \\n     166 H           17.4792    45.6485     6.8797 H             1 RES     \\n     167 C           19.2479    45.4482     6.9178 C             1 RES     \\n     168 H           19.8240    44.5331     7.1195 H             1 RES     \\n     169 H           18.6718    46.3633     6.7160 H             1 RES     \\n     170 C           20.4405    46.1630     6.7541 C             1 RES     \\n     171 H           21.0167    45.2479     6.9559 H             1 RES     \\n     172 H           19.8644    47.0781     6.5524 H             1 RES     \\n     173 C           15.6701    43.3039     7.4086 C             1 RES     \\n     174 H           15.1097    44.1940     7.2124 H             1 RES     \\n     175 H           15.2043    42.7563     8.2013 H             1 RES     \\n     176 H           15.6993    42.6986     6.5260 H             1 RES     \\n     177 C           21.6331    46.8778     6.5905 C             1 RES     \\n     178 H           22.1936    45.9876     6.7867 H             1 RES     \\n     179 H           22.1036    47.7094     7.0725 H             1 RES     \\n     180 H           21.5968    47.0513     5.5347 H             1 RES     \\n     181 C            9.9186    16.3526    12.8895 C             1 RES     \\n     182 H           10.2043    15.4049    12.4097 H             1 RES     \\n     183 H            9.6328    17.3003    13.3693 H             1 RES     \\n     184 C           11.2703    16.6880    13.0321 C             1 RES     \\n     185 H           11.5560    15.7403    12.5523 H             1 RES     \\n     186 H           10.9846    17.6357    13.5119 H             1 RES     \\n     187 C           12.6220    17.0233    13.1748 C             1 RES     \\n     188 H           12.9078    16.0756    12.6950 H             1 RES     \\n     189 H           12.3363    17.9710    13.6546 H             1 RES     \\n     190 C           13.9738    17.3587    13.3174 C             1 RES     \\n     191 H           14.2595    16.4109    12.8376 H             1 RES     \\n     192 H           13.6880    18.3064    13.7972 H             1 RES     \\n     193 C            8.5668    16.0173    12.7468 C             1 RES     \\n     194 H            8.2889    16.9392    13.2136 H             1 RES     \\n     195 H            7.9280    15.2332    13.0966 H             1 RES     \\n     196 H            8.4682    16.1108    11.6849 H             1 RES     \\n     197 C           15.3255    17.6940    13.4601 C             1 RES     \\n     198 H           15.6035    16.7721    12.9934 H             1 RES     \\n     199 H           15.9862    17.8935    14.2780 H             1 RES     \\n     200 H           15.3910    18.4894    12.7464 H             1 RES     \\n     201 C           15.4826    30.6657    31.4052 C             1 RES     \\n     202 F           15.8427    31.2123    30.5211 F             1 RES     \\n     203 F           15.1224    30.1192    32.2893 F             1 RES     \\n     204 C           14.5801    31.7008    31.6774 C             1 RES     \\n     205 F           14.9402    32.2473    30.7933 F             1 RES     \\n     206 F           14.2199    31.1543    32.5614 F             1 RES     \\n     207 C           13.6776    32.7359    31.9495 C             1 RES     \\n     208 F           14.0377    33.2824    31.0654 F             1 RES     \\n     209 F           13.3174    32.1894    32.8336 F             1 RES     \\n     210 C           12.7750    33.7710    32.2217 C             1 RES     \\n     211 F           13.1352    34.3175    31.3376 F             1 RES     \\n     212 F           12.4149    33.2245    33.1058 F             1 RES     \\n     213 C           16.3851    29.6307    31.1330 C             1 RES     \\n     214 F           16.0347    29.0991    31.9930 F             1 RES     \\n     215 F           17.4488    29.5362    31.0638 F             1 RES     \\n     216 F           15.9327    29.2229    30.2525 F             1 RES     \\n     217 C           11.8725    34.8061    32.4939 C             1 RES     \\n     218 F           12.2229    35.3377    31.6339 F             1 RES     \\n     219 F           11.7110    35.4940    33.2975 F             1 RES     \\n     220 F           10.9530    34.3112    32.2576 F             1 RES     \\n     221 C           14.0925    13.9876    15.2268 C             1 RES     \\n     222 F           13.2002    14.0635    15.8655 F             1 RES     \\n     223 F           14.9848    13.9117    14.5881 F             1 RES     \\n     224 C           13.2814    13.6666    14.1318 C             1 RES     \\n     225 F           12.3890    13.7425    14.7705 F             1 RES     \\n     226 F           14.1737    13.5907    13.4931 F             1 RES     \\n     227 C           12.4703    13.3456    13.0368 C             1 RES     \\n     228 F           11.5779    13.4215    13.6755 F             1 RES     \\n     229 F           13.3626    13.2697    12.3981 F             1 RES     \\n     230 C           11.6591    13.0246    11.9418 C             1 RES     \\n     231 F           10.7668    13.1005    12.5805 F             1 RES     \\n     232 F           12.5515    12.9487    11.3030 F             1 RES     \\n     233 C           14.9036    14.3086    16.3218 C             1 RES     \\n     234 F           15.7716    14.2348    15.7005 F             1 RES     \\n     235 F           15.1112    13.8756    17.2781 F             1 RES     \\n     236 F           14.6402    15.3389    16.4463 F             1 RES     \\n     237 C           10.8480    12.7036    10.8468 C             1 RES     \\n     238 F            9.9800    12.7774    11.4681 F             1 RES     \\n     239 F           10.7438    11.8686    10.1856 F             1 RES     \\n     240 F           10.9541    13.6016    10.2735 F             1 RES     \\n     241 C           44.7554    27.8082    15.5749 C             1 RES     \\n     242 F           45.5811    27.0817    15.5914 F             1 RES     \\n     243 F           43.9296    28.5348    15.5583 F             1 RES     \\n     244 C           43.8316    26.7573    15.5275 C             1 RES     \\n     245 F           44.6574    26.0307    15.5441 F             1 RES     \\n     246 F           43.0059    27.4838    15.5110 F             1 RES     \\n     247 C           42.9079    25.7064    15.4802 C             1 RES     \\n     248 F           43.7337    24.9798    15.4967 F             1 RES     \\n     249 F           42.0822    26.4329    15.4636 F             1 RES     \\n     250 C           41.9842    24.6554    15.4328 C             1 RES     \\n     251 F           42.8099    23.9289    15.4494 F             1 RES     \\n     252 F           41.1584    25.3820    15.4163 F             1 RES     \\n     253 C           45.6791    28.8592    15.6222 C             1 RES     \\n     254 F           44.8759    29.5659    15.6061 F             1 RES     \\n     255 F           46.4765    29.2107    15.0010 F             1 RES     \\n     256 F           46.0331    28.7439    16.6260 F             1 RES     \\n     257 C           41.0604    23.6045    15.3855 C             1 RES     \\n     258 F           41.8637    22.8977    15.4016 F             1 RES     \\n     259 F           40.3070    23.2731    14.7016 F             1 RES     \\n     260 F           40.6396    23.6891    16.3663 F             1 RES     \\n     261 C           14.1381    15.1397    21.4965 C             1 RES     \\n     262 F           13.3542    14.3788    21.6248 F             1 RES     \\n     263 F           14.9219    15.9007    21.3682 F             1 RES     \\n     264 C           13.3360    15.8088    20.5643 C             1 RES     \\n     265 F           12.5521    15.0478    20.6926 F             1 RES     \\n     266 F           14.1199    16.5698    20.4359 F             1 RES     \\n     267 C           12.5339    16.4779    19.6320 C             1 RES     \\n     268 F           11.7500    15.7169    19.7603 F             1 RES     \\n     269 F           13.3178    17.2388    19.5037 F             1 RES     \\n     270 C           11.7318    17.1469    18.6998 C             1 RES     \\n     271 F           10.9480    16.3859    18.8281 F             1 RES     \\n     272 F           12.5157    17.9079    18.5715 F             1 RES     \\n     273 C           14.9401    14.4707    22.4287 C             1 RES     \\n     274 F           15.7026    15.2109    22.3039 F             1 RES     \\n     275 F           15.3907    13.5027    22.5012 F             1 RES     \\n     276 F           14.3874    14.6748    23.3226 F             1 RES     \\n     277 C           10.9298    17.8160    17.7676 C             1 RES     \\n     278 F           10.1673    17.0758    17.8924 F             1 RES     \\n     279 F           11.0080    18.0769    16.7327 F             1 RES     \\n     280 F           10.6784    18.6870    18.3371 F             1 RES     \\n     281 C           22.9174    14.6165    37.0566 C             1 RES     \\n     282 F           22.1893    14.1383    37.7283 F             1 RES     \\n     283 F           23.6456    15.0946    36.3849 F             1 RES     \\n     284 C           23.6769    15.0144    38.1633 C             1 RES     \\n     285 F           22.9488    14.5363    38.8350 F             1 RES     \\n     286 F           24.4051    15.4926    37.4916 F             1 RES     \\n     287 C           24.4365    15.4124    39.2700 C             1 RES     \\n     288 F           23.7083    14.9343    39.9417 F             1 RES     \\n     289 F           25.1646    15.8905    38.5983 F             1 RES     \\n     290 C           25.1960    15.8104    40.3767 C             1 RES     \\n     291 F           24.4678    15.3322    41.0484 F             1 RES     \\n     292 F           25.9241    16.2885    39.7050 F             1 RES     \\n     293 C           22.1579    14.2185    35.9499 C             1 RES     \\n     294 F           22.8662    14.6836    35.2966 F             1 RES     \\n     295 F           21.1667    14.4028    35.5911 F             1 RES     \\n     296 F           22.3370    13.1633    35.9775 F             1 RES     \\n     297 C           25.9555    16.2083    41.4834 C             1 RES     \\n     298 F           25.2472    15.7432    42.1367 F             1 RES     \\n     299 F           26.2713    17.1401    41.9044 F             1 RES     \\n     300 F           26.8036    15.5664    41.3612 F             1 RES     \\n     301 C           26.8625    27.6880    39.6156 C             1 RES     \\n     302 F           26.6829    27.3124    38.5974 F             1 RES     \\n     303 F           27.0421    28.0635    40.6338 F             1 RES     \\n     304 C           25.4813    27.7721    39.8283 C             1 RES     \\n     305 F           25.3017    27.3965    38.8101 F             1 RES     \\n     306 F           25.6609    28.1476    40.8465 F             1 RES     \\n     307 C           24.1001    27.8562    40.0409 C             1 RES     \\n     308 F           23.9205    27.4806    39.0228 F             1 RES     \\n     309 F           24.2797    28.2317    41.0591 F             1 RES     \\n     310 C           22.7189    27.9403    40.2536 C             1 RES     \\n     311 F           22.5393    27.5647    39.2354 F             1 RES     \\n     312 F           22.8986    28.3158    41.2718 F             1 RES     \\n     313 C           28.2437    27.6039    39.4030 C             1 RES     \\n     314 F           28.4184    27.9692    40.3934 F             1 RES     \\n     315 F           28.9465    28.0483    38.7294 F             1 RES     \\n     316 F           28.3602    26.5397    39.3892 F             1 RES     \\n     317 C           21.3377    28.0244    40.4663 C             1 RES     \\n     318 F           21.1630    27.6591    39.4759 F             1 RES     \\n     319 F           20.6398    28.8049    40.6872 F             1 RES     \\n     320 F           21.2137    27.2257    41.1684 F             1 RES     \\n     321 C           33.1979    30.7582    41.2561 C             1 RES     \\n     322 F           32.2912    30.5591    40.6659 F             1 RES     \\n     323 F           34.1045    30.9572    41.8464 F             1 RES     \\n     324 C           33.0670    32.1274    40.9954 C             1 RES     \\n     325 F           32.1603    31.9284    40.4052 F             1 RES     \\n     326 F           33.9736    32.3265    41.5856 F             1 RES     \\n     327 C           32.9361    33.4967    40.7347 C             1 RES     \\n     328 F           32.0295    33.2977    40.1445 F             1 RES     \\n     329 F           33.8428    33.6957    41.3249 F             1 RES     \\n     330 C           32.8052    34.8660    40.4740 C             1 RES     \\n     331 F           31.8986    34.6669    39.8837 F             1 RES     \\n     332 F           33.7119    35.0650    41.0642 F             1 RES     \\n     333 C           33.3287    29.3889    41.5169 C             1 RES     \\n     334 F           34.2107    29.5825    42.0910 F             1 RES     \\n     335 F           33.4711    28.5047    40.9311 F             1 RES     \\n     336 F           32.4968    29.2499    42.1763 F             1 RES     \\n     337 C           32.6744    36.2352    40.2132 C             1 RES     \\n     338 F           31.7924    36.0416    39.6391 F             1 RES     \\n     339 F           33.2614    36.9845    39.7241 F             1 RES     \\n     340 F           32.3971    36.5795    41.1884 F             1 RES     \\n     341 C           22.5968    38.7534    43.2984 C             1 RES     \\n     342 F           22.8822    37.7610    42.9195 F             1 RES     \\n     343 F           22.3113    39.7458    43.6774 F             1 RES     \\n     344 C           21.2713    38.3221    43.4295 C             1 RES     \\n     345 F           21.5568    37.3297    43.0506 F             1 RES     \\n     346 F           20.9859    39.3146    43.8084 F             1 RES     \\n     347 C           19.9459    37.8909    43.5605 C             1 RES     \\n     348 F           20.2313    36.8984    43.1816 F             1 RES     \\n     349 F           19.6604    38.8833    43.9394 F             1 RES     \\n     350 C           18.6204    37.4596    43.6916 C             1 RES     \\n     351 F           18.9059    36.4672    43.3126 F             1 RES     \\n     352 F           18.3350    38.4520    44.0705 F             1 RES     \\n     353 C           23.9222    39.1847    43.1674 C             1 RES     \\n     354 F           23.6446    40.1500    43.5360 F             1 RES     \\n     355 F           24.6185    39.2966    42.3624 F             1 RES     \\n     356 F           24.3755    38.6186    43.9550 F             1 RES     \\n     357 C           17.2950    37.0283    43.8226 C             1 RES     \\n     358 F           17.5726    36.0629    43.4540 F             1 RES     \\n     359 F           16.3498    37.3106    43.4076 F             1 RES     \\n     360 F           17.2202    36.9949    44.8901 F             1 RES     \\n     361 C           30.1091    26.7791    10.0182 C             1 RES     \\n     362 F           30.1180    25.6843    10.1241 F             1 RES     \\n     363 F           30.1001    27.8740     9.9123 F             1 RES     \\n     364 C           31.4902    26.7683     9.7896 C             1 RES     \\n     365 F           31.4992    25.6734     9.8955 F             1 RES     \\n     366 F           31.4813    27.8632     9.6837 F             1 RES     \\n     367 C           32.8714    26.7575     9.5610 C             1 RES     \\n     368 F           32.8804    25.6626     9.6669 F             1 RES     \\n     369 F           32.8625    27.8523     9.4551 F             1 RES     \\n     370 C           34.2526    26.7467     9.3323 C             1 RES     \\n     371 F           34.2615    25.6518     9.4382 F             1 RES     \\n     372 F           34.2436    27.8415     9.2264 F             1 RES     \\n     373 C           28.7279    26.7899    10.2468 C             1 RES     \\n     374 F           28.7192    27.8549    10.1438 F             1 RES     \\n     375 F           28.0788    26.5034    11.0479 F             1 RES     \\n     376 F           28.3901    26.3404     9.3357 F             1 RES     \\n     377 C           35.6337    26.7359     9.1037 C             1 RES     \\n     378 F           35.6425    25.6709     9.2067 F             1 RES     \\n     379 F           36.4961    27.1481     9.5850 F             1 RES     \\n     380 F           35.6473    26.9942     8.0648 F             1 RES     \\n     381 C           13.5603    34.1676     6.8327 C             1 RES     \\n     382 F           13.8980    35.2117     6.7560 F             1 RES     \\n     383 F           13.2226    33.1236     6.9095 F             1 RES     \\n     384 C           13.1146    34.4077     8.1380 C             1 RES     \\n     385 F           13.4523    35.4518     8.0612 F             1 RES     \\n     386 F           12.7768    33.3637     8.2147 F             1 RES     \\n     387 C           12.6688    34.6479     9.4432 C             1 RES     \\n     388 F           13.0066    35.6919     9.3665 F             1 RES     \\n     389 F           12.3311    33.6038     9.5200 F             1 RES     \\n     390 C           12.2231    34.8880    10.7485 C             1 RES     \\n     391 F           12.5608    35.9321    10.6717 F             1 RES     \\n     392 F           11.8854    33.8440    10.8252 F             1 RES     \\n     393 C           14.0060    33.9275     5.5275 C             1 RES     \\n     394 F           13.6775    32.9119     5.6021 F             1 RES     \\n     395 F           14.9461    33.9620     5.0173 F             1 RES     \\n     396 F           13.2827    34.4975     4.9815 F             1 RES     \\n     397 C           11.7774    35.1281    12.0537 C             1 RES     \\n     398 F           12.1059    36.1437    11.9790 F             1 RES     \\n     399 F           12.0086    34.7488    13.0273 F             1 RES     \\n     400 F           10.7196    35.0825    11.8950 F             1 RES     \\n@<TRIPOS>BOND\\n       1        1        2 1\\n       2        3        1 1\\n       3        4        1 1\\n       4       13        1 1\\n       5        5        4 1\\n       6        6        4 1\\n       7        7        4 1\\n       8       14       13 1\\n       9       15       13 1\\n      10       16       13 1\\n      11        8        7 1\\n      12        9        7 1\\n      13       10        7 1\\n      14       11       10 1\\n      15       12       10 1\\n      16       17       10 1\\n      17       18       17 1\\n      18       19       17 1\\n      19       20       17 1\\n      20       21       22 1\\n      21       23       21 1\\n      22       24       21 1\\n      23       33       21 1\\n      24       25       24 1\\n      25       26       24 1\\n      26       27       24 1\\n      27       34       33 1\\n      28       35       33 1\\n      29       36       33 1\\n      30       28       27 1\\n      31       29       27 1\\n      32       30       27 1\\n      33       31       30 1\\n      34       32       30 1\\n      35       37       30 1\\n      36       38       37 1\\n      37       39       37 1\\n      38       40       37 1\\n      39       41       42 1\\n      40       43       41 1\\n      41       44       41 1\\n      42       53       41 1\\n      43       45       44 1\\n      44       46       44 1\\n      45       47       44 1\\n      46       54       53 1\\n      47       55       53 1\\n      48       56       53 1\\n      49       48       47 1\\n      50       49       47 1\\n      51       50       47 1\\n      52       51       50 1\\n      53       52       50 1\\n      54       57       50 1\\n      55       58       57 1\\n      56       59       57 1\\n      57       60       57 1\\n      58       61       62 1\\n      59       63       61 1\\n      60       64       61 1\\n      61       73       61 1\\n      62       65       64 1\\n      63       66       64 1\\n      64       67       64 1\\n      65       74       73 1\\n      66       75       73 1\\n      67       76       73 1\\n      68       68       67 1\\n      69       69       67 1\\n      70       70       67 1\\n      71       71       70 1\\n      72       72       70 1\\n      73       77       70 1\\n      74       78       77 1\\n      75       79       77 1\\n      76       80       77 1\\n      77       81       82 1\\n      78       83       81 1\\n      79       84       81 1\\n      80       93       81 1\\n      81       85       84 1\\n      82       86       84 1\\n      83       87       84 1\\n      84       94       93 1\\n      85       95       93 1\\n      86       96       93 1\\n      87       88       87 1\\n      88       89       87 1\\n      89       90       87 1\\n      90       91       90 1\\n      91       92       90 1\\n      92       97       90 1\\n      93       98       97 1\\n      94       99       97 1\\n      95      100       97 1\\n      96      101      102 1\\n      97      103      101 1\\n      98      104      101 1\\n      99      113      101 1\\n     100      105      104 1\\n     101      106      104 1\\n     102      107      104 1\\n     103      114      113 1\\n     104      115      113 1\\n     105      116      113 1\\n     106      108      107 1\\n     107      109      107 1\\n     108      110      107 1\\n     109      111      110 1\\n     110      112      110 1\\n     111      117      110 1\\n     112      118      117 1\\n     113      119      117 1\\n     114      120      117 1\\n     115      121      122 1\\n     116      123      121 1\\n     117      124      121 1\\n     118      133      121 1\\n     119      125      124 1\\n     120      126      124 1\\n     121      127      124 1\\n     122      134      133 1\\n     123      135      133 1\\n     124      136      133 1\\n     125      128      127 1\\n     126      129      127 1\\n     127      130      127 1\\n     128      131      130 1\\n     129      132      130 1\\n     130      137      130 1\\n     131      138      137 1\\n     132      139      137 1\\n     133      140      137 1\\n     134      141      142 1\\n     135      143      141 1\\n     136      144      141 1\\n     137      153      141 1\\n     138      145      144 1\\n     139      146      144 1\\n     140      147      144 1\\n     141      154      153 1\\n     142      155      153 1\\n     143      156      153 1\\n     144      148      147 1\\n     145      149      147 1\\n     146      150      147 1\\n     147      151      150 1\\n     148      152      150 1\\n     149      157      150 1\\n     150      158      157 1\\n     151      159      157 1\\n     152      160      157 1\\n     153      161      162 1\\n     154      163      161 1\\n     155      164      161 1\\n     156      173      161 1\\n     157      165      164 1\\n     158      166      164 1\\n     159      167      164 1\\n     160      174      173 1\\n     161      175      173 1\\n     162      176      173 1\\n     163      168      167 1\\n     164      169      167 1\\n     165      170      167 1\\n     166      171      170 1\\n     167      172      170 1\\n     168      177      170 1\\n     169      178      177 1\\n     170      179      177 1\\n     171      180      177 1\\n     172      181      182 1\\n     173      183      181 1\\n     174      184      181 1\\n     175      193      181 1\\n     176      185      184 1\\n     177      186      184 1\\n     178      187      184 1\\n     179      194      193 1\\n     180      195      193 1\\n     181      196      193 1\\n     182      188      187 1\\n     183      189      187 1\\n     184      190      187 1\\n     185      191      190 1\\n     186      192      190 1\\n     187      197      190 1\\n     188      198      197 1\\n     189      199      197 1\\n     190      200      197 1\\n     191      201      202 1\\n     192      203      201 1\\n     193      204      201 1\\n     194      213      201 1\\n     195      205      204 1\\n     196      206      204 1\\n     197      207      204 1\\n     198      214      213 1\\n     199      215      213 1\\n     200      216      213 1\\n     201      208      207 1\\n     202      209      207 1\\n     203      210      207 1\\n     204      211      210 1\\n     205      212      210 1\\n     206      217      210 1\\n     207      218      217 1\\n     208      219      217 1\\n     209      220      217 1\\n     210      221      222 1\\n     211      223      221 1\\n     212      224      221 1\\n     213      233      221 1\\n     214      225      224 1\\n     215      226      224 1\\n     216      227      224 1\\n     217      234      233 1\\n     218      235      233 1\\n     219      236      233 1\\n     220      228      227 1\\n     221      229      227 1\\n     222      230      227 1\\n     223      231      230 1\\n     224      232      230 1\\n     225      237      230 1\\n     226      238      237 1\\n     227      239      237 1\\n     228      240      237 1\\n     229      241      242 1\\n     230      243      241 1\\n     231      244      241 1\\n     232      253      241 1\\n     233      245      244 1\\n     234      246      244 1\\n     235      247      244 1\\n     236      254      253 1\\n     237      255      253 1\\n     238      256      253 1\\n     239      248      247 1\\n     240      249      247 1\\n     241      250      247 1\\n     242      251      250 1\\n     243      252      250 1\\n     244      257      250 1\\n     245      258      257 1\\n     246      259      257 1\\n     247      260      257 1\\n     248      261      262 1\\n     249      263      261 1\\n     250      264      261 1\\n     251      273      261 1\\n     252      265      264 1\\n     253      266      264 1\\n     254      267      264 1\\n     255      274      273 1\\n     256      275      273 1\\n     257      276      273 1\\n     258      268      267 1\\n     259      269      267 1\\n     260      270      267 1\\n     261      271      270 1\\n     262      272      270 1\\n     263      277      270 1\\n     264      278      277 1\\n     265      279      277 1\\n     266      280      277 1\\n     267      281      282 1\\n     268      283      281 1\\n     269      284      281 1\\n     270      293      281 1\\n     271      285      284 1\\n     272      286  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337      351      350 1\\n     338      352      350 1\\n     339      357      350 1\\n     340      358      357 1\\n     341      359      357 1\\n     342      360      357 1\\n     343      361      362 1\\n     344      363      361 1\\n     345      364      361 1\\n     346      373      361 1\\n     347      365      364 1\\n     348      366      364 1\\n     349      367      364 1\\n     350      374      373 1\\n     351      375      373 1\\n     352      376      373 1\\n     353      368      367 1\\n     354      369      367 1\\n     355      370      367 1\\n     356      371      370 1\\n     357      372      370 1\\n     358      377      370 1\\n     359      378      377 1\\n     360      379      377 1\\n     361      380      377 1\\n     362      381      382 1\\n     363      383      381 1\\n     364      384      381 1\\n     365      393      381 1\\n     366      385      384 1\\n     367      386      384 1\\n     368      387      384 1\\n     369      394      393 1\\n     370      395      393 1\\n     371      396      393 1\\n     372      388      387 1\\n     373      389      387 1\\n     374      390      387 1\\n     375      391      390 1\\n     376      392      390 1\\n     377      397      390 1\\n     378      398      397 1\\n     379      399      397 1\\n     380      400      397 1\\n@<TRIPOS>SUBSTRUCTURE\\n       1 RES             1 RESIDUE    0 **** ROOT      0\\n\",\"mol2\");\n\tviewer_16234423496157708.setStyle({\"stick\": {\"radius\": 0.2, \"color\": \"grey\"}, \"sphere\": {\"scale\": 0.3, \"colorscheme\": {}}});\n\tviewer_16234423496157708.zoomTo();\nviewer_16234423496157708.render();\n});\n</script>",
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       "        <p id=\"3dmolwarning_16234423496157708\" 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",
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       "viewer_16234423496157708 = $3Dmol.createViewer($(\"#3dmolviewer_16234423496157708\"),{backgroundColor:\"white\"});\n",
       "viewer_16234423496157708.zoomTo();\n",
       "\tviewer_16234423496157708.addModel(\"@<TRIPOS>MOLECULE\\nRES\\n400 380 1 0 1\\nSMALL\\nNO_CHARGES\\n@<TRIPOS>CRYSIN\\n   50.0000    50.0000    50.0000    90.0000    90.0000    90.0000  1  1\\n@<TRIPOS>ATOM\\n       1 C           19.0435    16.8650    15.6355 C             1 RES     \\n       2 H           19.5485    17.6674    15.0776 H             1 RES     \\n       3 H           18.5386    16.0627    16.1935 H             1 RES     \\n       4 C           17.9635    17.7196    15.8870 C             1 RES     \\n       5 H           18.4684    18.5219    15.3291 H             1 RES     \\n       6 H           17.4586    16.9173    16.4450 H             1 RES     \\n       7 C           16.8835    18.5742    16.1385 C             1 RES     \\n       8 H           17.3884    19.3765    15.5806 H             1 RES     \\n       9 H           16.3785    17.7718    16.6964 H             1 RES     \\n      10 C           15.8034    19.4287    16.3900 C             1 RES     \\n      11 H           16.3084    20.2311    15.8320 H             1 RES     \\n      12 H           15.2985    18.6264    16.9479 H             1 RES     \\n      13 C           20.1236    16.0105    15.3841 C             1 RES     \\n      14 H           19.6324    15.2300    15.9268 H             1 RES     \\n      15 H           21.1684    16.0031    15.6153 H             1 RES     \\n      16 H           19.9895    15.8537    14.3335 H             1 RES     \\n      17 C           14.7234    20.2833    16.6415 C             1 RES     \\n      18 H           15.2145    21.0637    16.0987 H             1 RES     \\n      19 H           14.2540    20.6940    17.5111 H             1 RES     \\n      20 H           13.9823    19.8267    16.0181 H             1 RES     \\n      21 C           34.1018     8.9930    40.1602 C             1 RES     \\n      22 H           34.8295     9.8177    40.1419 H             1 RES     \\n      23 H           33.3741     8.1683    40.1785 H             1 RES     \\n      24 C           33.0711     9.8960    39.8732 C             1 RES     \\n      25 H           33.7989    10.7207    39.8549 H             1 RES     \\n      26 H           32.3434     9.0713    39.8916 H             1 RES     \\n      27 C           32.0405    10.7990    39.5863 C             1 RES     \\n      28 H           32.7682    11.6237    39.5680 H             1 RES     \\n      29 H           31.3128     9.9744    39.6046 H             1 RES     \\n      30 C           31.0099    11.7021    39.2993 C             1 RES     \\n      31 H           31.7376    12.5268    39.2810 H             1 RES     \\n      32 H           30.2822    10.8774    39.3176 H             1 RES     \\n      33 C           35.1324     8.0899    40.4471 C             1 RES     \\n      34 H           34.4245     7.2877    40.4650 H             1 RES     \\n      35 H           35.8413     7.9581    41.2379 H             1 RES     \\n      36 H           35.6437     8.0940    39.5065 H             1 RES     \\n      37 C           29.9793    12.6051    39.0124 C             1 RES     \\n      38 H           30.6871    13.4073    38.9945 H             1 RES     \\n      39 H           29.0837    12.9301    39.4997 H             1 RES     \\n      40 H           29.7518    12.3074    38.0094 H             1 RES     \\n      41 C           21.4892    19.3261    22.1954 C             1 RES     \\n      42 H           22.2535    18.5370    22.1397 H             1 RES     \\n      43 H           20.7249    20.1153    22.2512 H             1 RES     \\n      44 C           22.4269    20.2657    21.7504 C             1 RES     \\n      45 H           23.1911    19.4765    21.6946 H             1 RES     \\n      46 H           21.6626    21.0548    21.8062 H             1 RES     \\n      47 C           23.3646    21.2052    21.3054 C             1 RES     \\n      48 H           24.1288    20.4160    21.2496 H             1 RES     \\n      49 H           22.6003    21.9944    21.3612 H             1 RES     \\n      50 C           24.3022    22.1447    20.8604 C             1 RES     \\n      51 H           25.0665    21.3555    20.8046 H             1 RES     \\n      52 H           23.5380    22.9339    20.9162 H             1 RES     \\n      53 C           20.5515    18.3866    22.6405 C             1 RES     \\n      54 H           19.8081    19.1543    22.6948 H             1 RES     \\n      55 H           20.4557    17.7364    23.4851 H             1 RES     \\n      56 H           20.4181    17.8234    21.7398 H             1 RES     \\n      57 C           25.2399    23.0843    20.4153 C             1 RES     \\n      58 H           25.9833    22.3166    20.3611 H             1 RES     \\n      59 H           25.6781    23.9785    20.8072 H             1 RES     \\n      60 H           24.8528    23.2763    19.4358 H             1 RES     \\n      61 C           45.2330    24.7839    35.8055 C             1 RES     \\n      62 H           45.2225    24.9760    34.7225 H             1 RES     \\n      63 H           45.2436    24.5917    36.8886 H             1 RES     \\n      64 C           43.8471    24.9760    35.8531 C             1 RES     \\n      65 H           43.8366    25.1682    34.7701 H             1 RES     \\n      66 H           43.8576    24.7839    36.9361 H             1 RES     \\n      67 C           42.4612    25.1682    35.9006 C             1 RES     \\n      68 H           42.4507    25.3604    34.8176 H             1 RES     \\n      69 H           42.4717    24.9760    36.9837 H             1 RES     \\n      70 C           41.0752    25.3604    35.9482 C             1 RES     \\n      71 H           41.0647    25.5525    34.8652 H             1 RES     \\n      72 H           41.0858    25.1682    37.0312 H             1 RES     \\n      73 C           46.6190    24.5917    35.7580 C             1 RES     \\n      74 H           46.6292    24.4048    36.8115 H             1 RES     \\n      75 H           47.4690    25.1852    35.4924 H             1 RES     \\n      76 H           46.6546    23.6610    35.2299 H             1 RES     \\n      77 C           39.6893    25.5525    35.9958 C             1 RES     \\n      78 H           39.6791    25.7395    34.9423 H             1 RES     \\n      79 H           39.0236    26.2324    36.4854 H             1 RES     \\n      80 H           39.3734    24.5468    36.1830 H             1 RES     \\n      81 C           32.5581    10.6701     9.0833 C             1 RES     \\n      82 H           33.2544    10.7769     9.9282 H             1 RES     \\n      83 H           31.8619    10.5634     8.2384 H             1 RES     \\n      84 C           33.4884     9.8621     8.4187 C             1 RES     \\n      85 H           34.1847     9.9688     9.2636 H             1 RES     \\n      86 H           32.7921     9.7553     7.5739 H             1 RES     \\n      87 C           34.4187     9.0540     7.7542 C             1 RES     \\n      88 H           35.1149     9.1608     8.5991 H             1 RES     \\n      89 H           33.7224     8.9473     6.9093 H             1 RES     \\n      90 C           35.3490     8.2460     7.0896 C             1 RES     \\n      91 H           36.0452     8.3527     7.9345 H             1 RES     \\n      92 H           34.6527     8.1392     6.2448 H             1 RES     \\n      93 C           31.6278    11.4782     9.7478 C             1 RES     \\n      94 H           30.9506    11.3744     8.9260 H             1 RES     \\n      95 H           31.6022    12.4862    10.1064 H             1 RES     \\n      96 H           31.3391    10.8122    10.5348 H             1 RES     \\n      97 C           36.2792     7.4379     6.4251 C             1 RES     \\n      98 H           36.9565     7.5417     7.2469 H             1 RES     \\n      99 H           36.8237     7.4889     5.5052 H             1 RES     \\n     100 H           35.7791     6.4937     6.4918 H             1 RES     \\n     101 C           38.3372    38.4529    16.3461 C             1 RES     \\n     102 H           38.2335    37.6492    17.0900 H             1 RES     \\n     103 H           38.4409    39.2566    15.6023 H             1 RES     \\n     104 C           38.8949    39.2857    17.3236 C             1 RES     \\n     105 H           38.7912    38.4820    18.0675 H             1 RES     \\n     106 H           38.9986    40.0893    16.5797 H             1 RES     \\n     107 C           39.4526    40.1184    18.3011 C             1 RES     \\n     108 H           39.3489    39.3148    19.0450 H             1 RES     \\n     109 H           39.5563    40.9221    17.5572 H             1 RES     \\n     110 C           40.0103    40.9512    19.2785 C             1 RES     \\n     111 H           39.9066    40.1475    20.0224 H             1 RES     \\n     112 H           40.1140    41.7549    18.5347 H             1 RES     \\n     113 C           37.7795    37.6201    15.3687 C             1 RES     \\n     114 H           37.8803    38.4019    14.6451 H             1 RES     \\n     115 H           36.8437    37.1208    15.2266 H             1 RES     \\n     116 H           38.5797    36.9188    15.2504 H             1 RES     \\n     117 C           40.5680    41.7840    20.2560 C             1 RES     \\n     118 H           40.4671    41.0022    20.9796 H             1 RES     \\n     119 H           40.3123    42.7212    20.7049 H             1 RES     \\n     120 H           41.5798    41.8196    19.9076 H             1 RES     \\n     121 C           31.6895     9.8477    13.7245 C             1 RES     \\n     122 H           32.6171    10.3173    14.0836 H             1 RES     \\n     123 H           30.7619     9.3781    13.3653 H             1 RES     \\n     124 C           30.9748    11.0044    14.0579 C             1 RES     \\n     125 H           31.9024    11.4740    14.4171 H             1 RES     \\n     126 H           30.0472    10.5348    13.6988 H             1 RES     \\n     127 C           30.2600    12.1611    14.3914 C             1 RES     \\n     128 H           31.1876    12.6307    14.7506 H             1 RES     \\n     129 H           29.3324    11.6915    14.0323 H             1 RES     \\n     130 C           29.5453    13.3178    14.7249 C             1 RES     \\n     131 H           30.4729    13.7874    15.0840 H             1 RES     \\n     132 H           28.6177    12.8482    14.3657 H             1 RES     \\n     133 C           32.4042     8.6910    13.3910 C             1 RES     \\n     134 H           31.5019     8.2342    13.0416 H             1 RES     \\n     135 H           32.9881     7.9681    13.9217 H             1 RES     \\n     136 H           32.9646     9.0589    12.5562 H             1 RES     \\n     137 C           28.8306    14.4745    15.0584 C             1 RES     \\n     138 H           29.7329    14.9313    15.4077 H             1 RES     \\n     139 H           28.0272    14.7174    15.7223 H             1 RES     \\n     140 H           28.6040    14.8366    14.0766 H             1 RES     \\n     141 C           20.0979    45.6372    11.7241 C             1 RES     \\n     142 H           21.0644    45.5371    11.2085 H             1 RES     \\n     143 H           19.1315    45.7373    12.2398 H             1 RES     \\n     144 C           19.6759    44.4234    11.1688 C             1 RES     \\n     145 H           20.6423    44.3233    10.6531 H             1 RES     \\n     146 H           18.7094    44.5235    11.6845 H             1 RES     \\n     147 C           19.2538    43.2095    10.6135 C             1 RES     \\n     148 H           20.2203    43.1094    10.0978 H             1 RES     \\n     149 H           18.2874    43.3096    11.1292 H             1 RES     \\n     150 C           18.8318    41.9956    10.0581 C             1 RES     \\n     151 H           19.7982    41.8955     9.5424 H             1 RES     \\n     152 H           17.8653    42.0957    10.5738 H             1 RES     \\n     153 C           20.5200    46.8511    12.2795 C             1 RES     \\n     154 H           19.5799    46.9485    12.7811 H             1 RES     \\n     155 H           20.8236    47.8052    11.9018 H             1 RES     \\n     156 H           21.2560    46.4891    12.9676 H             1 RES     \\n     157 C           18.4097    40.7818     9.5028 C             1 RES     \\n     158 H           19.3498    40.6844     9.0012 H             1 RES     \\n     159 H           17.6224    40.4674     8.8498 H             1 RES     \\n     160 H           18.4093    40.1709    10.3821 H             1 RES     \\n     161 C           16.8627    44.0187     7.2450 C             1 RES     \\n     162 H           17.4388    43.1036     7.4467 H             1 RES     \\n     163 H           16.2866    44.9338     7.0433 H             1 RES     \\n     164 C           18.0553    44.7334     7.0814 C             1 RES     \\n     165 H           18.6314    43.8184     7.2831 H             1 RES     \\n     166 H           17.4792    45.6485     6.8797 H             1 RES     \\n     167 C           19.2479    45.4482     6.9178 C             1 RES     \\n     168 H           19.8240    44.5331     7.1195 H             1 RES     \\n     169 H           18.6718    46.3633     6.7160 H             1 RES     \\n     170 C           20.4405    46.1630     6.7541 C             1 RES     \\n     171 H           21.0167    45.2479     6.9559 H             1 RES     \\n     172 H           19.8644    47.0781     6.5524 H             1 RES     \\n     173 C           15.6701    43.3039     7.4086 C             1 RES     \\n     174 H           15.1097    44.1940     7.2124 H             1 RES     \\n     175 H           15.2043    42.7563     8.2013 H             1 RES     \\n     176 H           15.6993    42.6986     6.5260 H             1 RES     \\n     177 C           21.6331    46.8778     6.5905 C             1 RES     \\n     178 H           22.1936    45.9876     6.7867 H             1 RES     \\n     179 H           22.1036    47.7094     7.0725 H             1 RES     \\n     180 H           21.5968    47.0513     5.5347 H             1 RES     \\n     181 C            9.9186    16.3526    12.8895 C             1 RES     \\n     182 H           10.2043    15.4049    12.4097 H             1 RES     \\n     183 H            9.6328    17.3003    13.3693 H             1 RES     \\n     184 C           11.2703    16.6880    13.0321 C             1 RES     \\n     185 H           11.5560    15.7403    12.5523 H             1 RES     \\n     186 H           10.9846    17.6357    13.5119 H             1 RES     \\n     187 C           12.6220    17.0233    13.1748 C             1 RES     \\n     188 H           12.9078    16.0756    12.6950 H             1 RES     \\n     189 H           12.3363    17.9710    13.6546 H             1 RES     \\n     190 C           13.9738    17.3587    13.3174 C             1 RES     \\n     191 H           14.2595    16.4109    12.8376 H             1 RES     \\n     192 H           13.6880    18.3064    13.7972 H             1 RES     \\n     193 C            8.5668    16.0173    12.7468 C             1 RES     \\n     194 H            8.2889    16.9392    13.2136 H             1 RES     \\n     195 H            7.9280    15.2332    13.0966 H             1 RES     \\n     196 H            8.4682    16.1108    11.6849 H             1 RES     \\n     197 C           15.3255    17.6940    13.4601 C             1 RES     \\n     198 H           15.6035    16.7721    12.9934 H             1 RES     \\n     199 H           15.9862    17.8935    14.2780 H             1 RES     \\n     200 H           15.3910    18.4894    12.7464 H             1 RES     \\n     201 C           15.4826    30.6657    31.4052 C             1 RES     \\n     202 F           15.8427    31.2123    30.5211 F             1 RES     \\n     203 F           15.1224    30.1192    32.2893 F             1 RES     \\n     204 C           14.5801    31.7008    31.6774 C             1 RES     \\n     205 F           14.9402    32.2473    30.7933 F             1 RES     \\n     206 F           14.2199    31.1543    32.5614 F             1 RES     \\n     207 C           13.6776    32.7359    31.9495 C             1 RES     \\n     208 F           14.0377    33.2824    31.0654 F             1 RES     \\n     209 F           13.3174    32.1894    32.8336 F             1 RES     \\n     210 C           12.7750    33.7710    32.2217 C             1 RES     \\n     211 F           13.1352    34.3175    31.3376 F             1 RES     \\n     212 F           12.4149    33.2245    33.1058 F             1 RES     \\n     213 C           16.3851    29.6307    31.1330 C             1 RES     \\n     214 F           16.0347    29.0991    31.9930 F             1 RES     \\n     215 F           17.4488    29.5362    31.0638 F             1 RES     \\n     216 F           15.9327    29.2229    30.2525 F             1 RES     \\n     217 C           11.8725    34.8061    32.4939 C             1 RES     \\n     218 F           12.2229    35.3377    31.6339 F             1 RES     \\n     219 F           11.7110    35.4940    33.2975 F             1 RES     \\n     220 F           10.9530    34.3112    32.2576 F             1 RES     \\n     221 C           14.0925    13.9876    15.2268 C             1 RES     \\n     222 F           13.2002    14.0635    15.8655 F             1 RES     \\n     223 F           14.9848    13.9117    14.5881 F             1 RES     \\n     224 C           13.2814    13.6666    14.1318 C             1 RES     \\n     225 F           12.3890    13.7425    14.7705 F             1 RES     \\n     226 F           14.1737    13.5907    13.4931 F             1 RES     \\n     227 C           12.4703    13.3456    13.0368 C             1 RES     \\n     228 F           11.5779    13.4215    13.6755 F             1 RES     \\n     229 F           13.3626    13.2697    12.3981 F             1 RES     \\n     230 C           11.6591    13.0246    11.9418 C             1 RES     \\n     231 F           10.7668    13.1005    12.5805 F             1 RES     \\n     232 F           12.5515    12.9487    11.3030 F             1 RES     \\n     233 C           14.9036    14.3086    16.3218 C             1 RES     \\n     234 F           15.7716    14.2348    15.7005 F             1 RES     \\n     235 F           15.1112    13.8756    17.2781 F             1 RES     \\n     236 F           14.6402    15.3389    16.4463 F             1 RES     \\n     237 C           10.8480    12.7036    10.8468 C             1 RES     \\n     238 F            9.9800    12.7774    11.4681 F             1 RES     \\n     239 F           10.7438    11.8686    10.1856 F             1 RES     \\n     240 F           10.9541    13.6016    10.2735 F             1 RES     \\n     241 C           44.7554    27.8082    15.5749 C             1 RES     \\n     242 F           45.5811    27.0817    15.5914 F             1 RES     \\n     243 F           43.9296    28.5348    15.5583 F             1 RES     \\n     244 C           43.8316    26.7573    15.5275 C             1 RES     \\n     245 F           44.6574    26.0307    15.5441 F             1 RES     \\n     246 F           43.0059    27.4838    15.5110 F             1 RES     \\n     247 C           42.9079    25.7064    15.4802 C             1 RES     \\n     248 F           43.7337    24.9798    15.4967 F             1 RES     \\n     249 F           42.0822    26.4329    15.4636 F             1 RES     \\n     250 C           41.9842    24.6554    15.4328 C             1 RES     \\n     251 F           42.8099    23.9289    15.4494 F             1 RES     \\n     252 F           41.1584    25.3820    15.4163 F             1 RES     \\n     253 C           45.6791    28.8592    15.6222 C             1 RES     \\n     254 F           44.8759    29.5659    15.6061 F             1 RES     \\n     255 F           46.4765    29.2107    15.0010 F             1 RES     \\n     256 F           46.0331    28.7439    16.6260 F             1 RES     \\n     257 C           41.0604    23.6045    15.3855 C             1 RES     \\n     258 F           41.8637    22.8977    15.4016 F             1 RES     \\n     259 F           40.3070    23.2731    14.7016 F             1 RES     \\n     260 F           40.6396    23.6891    16.3663 F             1 RES     \\n     261 C           14.1381    15.1397    21.4965 C             1 RES     \\n     262 F           13.3542    14.3788    21.6248 F             1 RES     \\n     263 F           14.9219    15.9007    21.3682 F             1 RES     \\n     264 C           13.3360    15.8088    20.5643 C             1 RES     \\n     265 F           12.5521    15.0478    20.6926 F             1 RES     \\n     266 F           14.1199    16.5698    20.4359 F             1 RES     \\n     267 C           12.5339    16.4779    19.6320 C             1 RES     \\n     268 F           11.7500    15.7169    19.7603 F             1 RES     \\n     269 F           13.3178    17.2388    19.5037 F             1 RES     \\n     270 C           11.7318    17.1469    18.6998 C             1 RES     \\n     271 F           10.9480    16.3859    18.8281 F             1 RES     \\n     272 F           12.5157    17.9079    18.5715 F             1 RES     \\n     273 C           14.9401    14.4707    22.4287 C             1 RES     \\n     274 F           15.7026    15.2109    22.3039 F             1 RES     \\n     275 F           15.3907    13.5027    22.5012 F             1 RES     \\n     276 F           14.3874    14.6748    23.3226 F             1 RES     \\n     277 C           10.9298    17.8160    17.7676 C             1 RES     \\n     278 F           10.1673    17.0758    17.8924 F             1 RES     \\n     279 F           11.0080    18.0769    16.7327 F             1 RES     \\n     280 F           10.6784    18.6870    18.3371 F             1 RES     \\n     281 C           22.9174    14.6165    37.0566 C             1 RES     \\n     282 F           22.1893    14.1383    37.7283 F             1 RES     \\n     283 F           23.6456    15.0946    36.3849 F             1 RES     \\n     284 C           23.6769    15.0144    38.1633 C             1 RES     \\n     285 F           22.9488    14.5363    38.8350 F             1 RES     \\n     286 F           24.4051    15.4926    37.4916 F             1 RES     \\n     287 C           24.4365    15.4124    39.2700 C             1 RES     \\n     288 F           23.7083    14.9343    39.9417 F             1 RES     \\n     289 F           25.1646    15.8905    38.5983 F             1 RES     \\n     290 C           25.1960    15.8104    40.3767 C             1 RES     \\n     291 F           24.4678    15.3322    41.0484 F             1 RES     \\n     292 F           25.9241    16.2885    39.7050 F             1 RES     \\n     293 C           22.1579    14.2185    35.9499 C             1 RES     \\n     294 F           22.8662    14.6836    35.2966 F             1 RES     \\n     295 F           21.1667    14.4028    35.5911 F             1 RES     \\n     296 F           22.3370    13.1633    35.9775 F             1 RES     \\n     297 C           25.9555    16.2083    41.4834 C             1 RES     \\n     298 F           25.2472    15.7432    42.1367 F             1 RES     \\n     299 F           26.2713    17.1401    41.9044 F             1 RES     \\n     300 F           26.8036    15.5664    41.3612 F             1 RES     \\n     301 C           26.8625    27.6880    39.6156 C             1 RES     \\n     302 F           26.6829    27.3124    38.5974 F             1 RES     \\n     303 F           27.0421    28.0635    40.6338 F             1 RES     \\n     304 C           25.4813    27.7721    39.8283 C             1 RES     \\n     305 F           25.3017    27.3965    38.8101 F             1 RES     \\n     306 F           25.6609    28.1476    40.8465 F             1 RES     \\n     307 C           24.1001    27.8562    40.0409 C             1 RES     \\n     308 F           23.9205    27.4806    39.0228 F             1 RES     \\n     309 F           24.2797    28.2317    41.0591 F             1 RES     \\n     310 C           22.7189    27.9403    40.2536 C             1 RES     \\n     311 F           22.5393    27.5647    39.2354 F             1 RES     \\n     312 F           22.8986    28.3158    41.2718 F             1 RES     \\n     313 C           28.2437    27.6039    39.4030 C             1 RES     \\n     314 F           28.4184    27.9692    40.3934 F             1 RES     \\n     315 F           28.9465    28.0483    38.7294 F             1 RES     \\n     316 F           28.3602    26.5397    39.3892 F             1 RES     \\n     317 C           21.3377    28.0244    40.4663 C             1 RES     \\n     318 F           21.1630    27.6591    39.4759 F             1 RES     \\n     319 F           20.6398    28.8049    40.6872 F             1 RES     \\n     320 F           21.2137    27.2257    41.1684 F             1 RES     \\n     321 C           33.1979    30.7582    41.2561 C             1 RES     \\n     322 F           32.2912    30.5591    40.6659 F             1 RES     \\n     323 F           34.1045    30.9572    41.8464 F             1 RES     \\n     324 C           33.0670    32.1274    40.9954 C             1 RES     \\n     325 F           32.1603    31.9284    40.4052 F             1 RES     \\n     326 F           33.9736    32.3265    41.5856 F             1 RES     \\n     327 C           32.9361    33.4967    40.7347 C             1 RES     \\n     328 F           32.0295    33.2977    40.1445 F             1 RES     \\n     329 F           33.8428    33.6957    41.3249 F             1 RES     \\n     330 C           32.8052    34.8660    40.4740 C             1 RES     \\n     331 F           31.8986    34.6669    39.8837 F             1 RES     \\n     332 F           33.7119    35.0650    41.0642 F             1 RES     \\n     333 C           33.3287    29.3889    41.5169 C             1 RES     \\n     334 F           34.2107    29.5825    42.0910 F             1 RES     \\n     335 F           33.4711    28.5047    40.9311 F             1 RES     \\n     336 F           32.4968    29.2499    42.1763 F             1 RES     \\n     337 C           32.6744    36.2352    40.2132 C             1 RES     \\n     338 F           31.7924    36.0416    39.6391 F             1 RES     \\n     339 F           33.2614    36.9845    39.7241 F             1 RES     \\n     340 F           32.3971    36.5795    41.1884 F             1 RES     \\n     341 C           22.5968    38.7534    43.2984 C             1 RES     \\n     342 F           22.8822    37.7610    42.9195 F             1 RES     \\n     343 F           22.3113    39.7458    43.6774 F             1 RES     \\n     344 C           21.2713    38.3221    43.4295 C             1 RES     \\n     345 F           21.5568    37.3297    43.0506 F             1 RES     \\n     346 F           20.9859    39.3146    43.8084 F             1 RES     \\n     347 C           19.9459    37.8909    43.5605 C             1 RES     \\n     348 F           20.2313    36.8984    43.1816 F             1 RES     \\n     349 F           19.6604    38.8833    43.9394 F             1 RES     \\n     350 C           18.6204    37.4596    43.6916 C             1 RES     \\n     351 F           18.9059    36.4672    43.3126 F             1 RES     \\n     352 F           18.3350    38.4520    44.0705 F             1 RES     \\n     353 C           23.9222    39.1847    43.1674 C             1 RES     \\n     354 F           23.6446    40.1500    43.5360 F             1 RES     \\n     355 F           24.6185    39.2966    42.3624 F             1 RES     \\n     356 F           24.3755    38.6186    43.9550 F             1 RES     \\n     357 C           17.2950    37.0283    43.8226 C             1 RES     \\n     358 F           17.5726    36.0629    43.4540 F             1 RES     \\n     359 F           16.3498    37.3106    43.4076 F             1 RES     \\n     360 F           17.2202    36.9949    44.8901 F             1 RES     \\n     361 C           30.1091    26.7791    10.0182 C             1 RES     \\n     362 F           30.1180    25.6843    10.1241 F             1 RES     \\n     363 F           30.1001    27.8740     9.9123 F             1 RES     \\n     364 C           31.4902    26.7683     9.7896 C             1 RES     \\n     365 F           31.4992    25.6734     9.8955 F             1 RES     \\n     366 F           31.4813    27.8632     9.6837 F             1 RES     \\n     367 C           32.8714    26.7575     9.5610 C             1 RES     \\n     368 F           32.8804    25.6626     9.6669 F             1 RES     \\n     369 F           32.8625    27.8523     9.4551 F             1 RES     \\n     370 C           34.2526    26.7467     9.3323 C             1 RES     \\n     371 F           34.2615    25.6518     9.4382 F             1 RES     \\n     372 F           34.2436    27.8415     9.2264 F             1 RES     \\n     373 C           28.7279    26.7899    10.2468 C             1 RES     \\n     374 F           28.7192    27.8549    10.1438 F             1 RES     \\n     375 F           28.0788    26.5034    11.0479 F             1 RES     \\n     376 F           28.3901    26.3404     9.3357 F             1 RES     \\n     377 C           35.6337    26.7359     9.1037 C             1 RES     \\n     378 F           35.6425    25.6709     9.2067 F             1 RES     \\n     379 F           36.4961    27.1481     9.5850 F             1 RES     \\n     380 F           35.6473    26.9942     8.0648 F             1 RES     \\n     381 C           13.5603    34.1676     6.8327 C             1 RES     \\n     382 F           13.8980    35.2117     6.7560 F             1 RES     \\n     383 F           13.2226    33.1236     6.9095 F             1 RES     \\n     384 C           13.1146    34.4077     8.1380 C             1 RES     \\n     385 F           13.4523    35.4518     8.0612 F             1 RES     \\n     386 F           12.7768    33.3637     8.2147 F             1 RES     \\n     387 C           12.6688    34.6479     9.4432 C             1 RES     \\n     388 F           13.0066    35.6919     9.3665 F             1 RES     \\n     389 F           12.3311    33.6038     9.5200 F             1 RES     \\n     390 C           12.2231    34.8880    10.7485 C             1 RES     \\n     391 F           12.5608    35.9321    10.6717 F             1 RES     \\n     392 F           11.8854    33.8440    10.8252 F             1 RES     \\n     393 C           14.0060    33.9275     5.5275 C             1 RES     \\n     394 F           13.6775    32.9119     5.6021 F             1 RES     \\n     395 F           14.9461    33.9620     5.0173 F             1 RES     \\n     396 F           13.2827    34.4975     4.9815 F             1 RES     \\n     397 C           11.7774    35.1281    12.0537 C             1 RES     \\n     398 F           12.1059    36.1437    11.9790 F             1 RES     \\n     399 F           12.0086    34.7488    13.0273 F             1 RES     \\n     400 F           10.7196    35.0825    11.8950 F             1 RES     \\n@<TRIPOS>BOND\\n       1        1        2 1\\n       2        3        1 1\\n       3        4        1 1\\n       4       13        1 1\\n       5        5        4 1\\n       6        6        4 1\\n       7        7        4 1\\n       8       14       13 1\\n       9       15       13 1\\n      10       16       13 1\\n      11        8        7 1\\n      12        9        7 1\\n      13       10        7 1\\n      14       11       10 1\\n      15       12       10 1\\n      16       17       10 1\\n      17       18       17 1\\n      18       19       17 1\\n      19       20       17 1\\n      20       21       22 1\\n      21       23       21 1\\n      22       24       21 1\\n      23       33       21 1\\n      24       25       24 1\\n      25       26       24 1\\n      26       27       24 1\\n      27       34       33 1\\n      28       35       33 1\\n      29       36       33 1\\n      30       28       27 1\\n      31       29       27 1\\n      32       30       27 1\\n      33       31       30 1\\n      34       32       30 1\\n      35       37       30 1\\n      36       38       37 1\\n      37       39       37 1\\n      38       40       37 1\\n      39       41       42 1\\n      40       43       41 1\\n      41       44       41 1\\n      42       53       41 1\\n      43       45       44 1\\n      44       46       44 1\\n      45       47       44 1\\n      46       54       53 1\\n      47       55       53 1\\n      48       56       53 1\\n      49       48       47 1\\n      50       49       47 1\\n      51       50       47 1\\n      52       51       50 1\\n      53       52       50 1\\n      54       57       50 1\\n      55       58       57 1\\n      56       59       57 1\\n      57       60       57 1\\n      58       61       62 1\\n      59       63       61 1\\n      60       64       61 1\\n      61       73       61 1\\n      62       65       64 1\\n      63       66       64 1\\n      64       67       64 1\\n      65       74       73 1\\n      66       75       73 1\\n      67       76       73 1\\n      68       68       67 1\\n      69       69       67 1\\n      70       70       67 1\\n      71       71       70 1\\n      72       72       70 1\\n      73       77       70 1\\n      74       78       77 1\\n      75       79       77 1\\n      76       80       77 1\\n      77       81       82 1\\n      78       83       81 1\\n      79       84       81 1\\n      80       93       81 1\\n      81       85       84 1\\n      82       86       84 1\\n      83       87       84 1\\n      84       94       93 1\\n      85       95       93 1\\n      86       96       93 1\\n      87       88       87 1\\n      88       89       87 1\\n      89       90       87 1\\n      90       91       90 1\\n      91       92       90 1\\n      92       97       90 1\\n      93       98       97 1\\n      94       99       97 1\\n      95      100       97 1\\n      96      101      102 1\\n      97      103      101 1\\n      98      104      101 1\\n      99      113      101 1\\n     100      105      104 1\\n     101      106      104 1\\n     102      107      104 1\\n     103      114      113 1\\n     104      115      113 1\\n     105      116      113 1\\n     106      108      107 1\\n     107      109      107 1\\n     108      110      107 1\\n     109      111      110 1\\n     110      112      110 1\\n     111      117      110 1\\n     112      118      117 1\\n     113      119      117 1\\n     114      120      117 1\\n     115      121      122 1\\n     116      123      121 1\\n     117      124      121 1\\n     118      133      121 1\\n     119      125      124 1\\n     120      126      124 1\\n     121      127      124 1\\n     122      134      133 1\\n     123      135      133 1\\n     124      136      133 1\\n     125      128      127 1\\n     126      129      127 1\\n     127      130      127 1\\n     128      131      130 1\\n     129      132      130 1\\n     130      137      130 1\\n     131      138      137 1\\n     132      139      137 1\\n     133      140      137 1\\n     134      141      142 1\\n     135      143      141 1\\n     136      144      141 1\\n     137      153      141 1\\n     138      145      144 1\\n     139      146      144 1\\n     140      147      144 1\\n     141      154      153 1\\n     142      155      153 1\\n     143      156      153 1\\n     144      148      147 1\\n     145      149      147 1\\n     146      150      147 1\\n     147      151      150 1\\n     148      152      150 1\\n     149      157      150 1\\n     150      158      157 1\\n     151      159      157 1\\n     152      160      157 1\\n     153      161      162 1\\n     154      163      161 1\\n     155      164      161 1\\n     156      173      161 1\\n     157      165      164 1\\n     158      166      164 1\\n     159      167      164 1\\n     160      174      173 1\\n     161      175      173 1\\n     162      176      173 1\\n     163      168      167 1\\n     164      169      167 1\\n     165      170      167 1\\n     166      171      170 1\\n     167      172      170 1\\n     168      177      170 1\\n     169      178      177 1\\n     170      179      177 1\\n     171      180      177 1\\n     172      181      182 1\\n     173      183      181 1\\n     174      184      181 1\\n     175      193      181 1\\n     176      185      184 1\\n     177      186      184 1\\n     178      187      184 1\\n     179      194      193 1\\n     180      195      193 1\\n     181      196      193 1\\n     182      188      187 1\\n     183      189      187 1\\n     184      190      187 1\\n     185      191      190 1\\n     186      192      190 1\\n     187      197      190 1\\n     188      198      197 1\\n     189      199      197 1\\n     190      200      197 1\\n     191      201      202 1\\n     192      203      201 1\\n     193      204      201 1\\n     194      213      201 1\\n     195      205      204 1\\n     196      206      204 1\\n     197      207      204 1\\n     198      214      213 1\\n     199      215      213 1\\n     200      216      213 1\\n     201      208      207 1\\n     202      209      207 1\\n     203      210      207 1\\n     204      211      210 1\\n     205      212      210 1\\n     206      217      210 1\\n     207      218      217 1\\n     208      219      217 1\\n     209      220      217 1\\n     210      221      222 1\\n     211      223      221 1\\n     212      224      221 1\\n     213      233      221 1\\n     214      225      224 1\\n     215      226      224 1\\n     216      227      224 1\\n     217      234      233 1\\n     218      235      233 1\\n     219      236      233 1\\n     220      228      227 1\\n     221      229      227 1\\n     222      230      227 1\\n     223      231      230 1\\n     224      232      230 1\\n     225      237      230 1\\n     226      238      237 1\\n     227      239      237 1\\n     228      240      237 1\\n     229      241      242 1\\n     230      243      241 1\\n     231      244      241 1\\n     232      253      241 1\\n     233      245      244 1\\n     234      246      244 1\\n     235      247      244 1\\n     236      254      253 1\\n     237      255      253 1\\n     238      256      253 1\\n     239      248      247 1\\n     240      249      247 1\\n     241      250      247 1\\n     242      251      250 1\\n     243      252      250 1\\n     244      257      250 1\\n     245      258      257 1\\n     246      259      257 1\\n     247      260      257 1\\n     248      261      262 1\\n     249      263      261 1\\n     250      264      261 1\\n     251      273      261 1\\n     252      265      264 1\\n     253      266      264 1\\n     254      267      264 1\\n     255      274      273 1\\n     256      275      273 1\\n     257      276      273 1\\n     258      268      267 1\\n     259      269      267 1\\n     260      270      267 1\\n     261      271      270 1\\n     262      272      270 1\\n     263      277      270 1\\n     264      278      277 1\\n     265      279      277 1\\n     266      280      277 1\\n     267      281      282 1\\n     268      283      281 1\\n     269      284      281 1\\n     270      293      281 1\\n     271      285      284 1\\n     272      286      284 1\\n     273      287      284 1\\n     274      294      293 1\\n     275      295      293 1\\n     276      296      293 1\\n     277      288      287 1\\n     278      289      287 1\\n     279      290      287 1\\n     280      291      290 1\\n     281      292      290 1\\n     282      297      290 1\\n     283      298      297 1\\n     284      299      297 1\\n     285      300      297 1\\n     286      301      302 1\\n     287      303      301 1\\n     288      304      301 1\\n     289      313      301 1\\n     290      305      304 1\\n     291      306      304 1\\n     292      307      304 1\\n     293      314      313 1\\n     294      315      313 1\\n     295      316      313 1\\n     296      308      307 1\\n     297      309      307 1\\n     298      310      307 1\\n     299      311      310 1\\n     300      312      310 1\\n     301      317      310 1\\n     302      318      317 1\\n     303      319      317 1\\n     304      320      317 1\\n     305      321      322 1\\n     306      323      321 1\\n     307      324      321 1\\n     308      333      321 1\\n     309      325      324 1\\n     310      326      324 1\\n     311      327      324 1\\n     312      334      333 1\\n     313      335      333 1\\n     314      336      333 1\\n     315      328      327 1\\n     316      329      327 1\\n     317      330      327 1\\n     318      331      330 1\\n     319      332      330 1\\n     320      337      330 1\\n     321      338      337 1\\n     322      339      337 1\\n     323      340      337 1\\n     324      341      342 1\\n     325      343      341 1\\n     326      344      341 1\\n     327      353      341 1\\n     328      345      344 1\\n     329      346      344 1\\n     330      347      344 1\\n     331      354      353 1\\n     332      355      353 1\\n     333      356      353 1\\n     334      348      347 1\\n     335      349      347 1\\n     336      350      347 1\\n     337      351      350 1\\n     338      352      350 1\\n     339      357      350 1\\n     340      358      357 1\\n     341      359      357 1\\n     342      360      357 1\\n     343      361      362 1\\n     344      363      361 1\\n     345      364      361 1\\n     346      373      361 1\\n     347      365      364 1\\n     348      366      364 1\\n     349      367      364 1\\n     350      374      373 1\\n     351      375      373 1\\n     352      376      373 1\\n     353      368      367 1\\n     354      369      367 1\\n     355      370      367 1\\n     356      371      370 1\\n     357      372      370 1\\n     358      377      370 1\\n     359      378      377 1\\n     360      379      377 1\\n     361      380      377 1\\n     362      381      382 1\\n     363      383      381 1\\n     364      384      381 1\\n     365      393      381 1\\n     366      385      384 1\\n     367      386      384 1\\n     368      387      384 1\\n     369      394      393 1\\n     370      395      393 1\\n     371      396      393 1\\n     372      388      387 1\\n     373      389      387 1\\n     374      390      387 1\\n     375      391      390 1\\n     376      392      390 1\\n     377      397      390 1\\n     378      398      397 1\\n     379      399      397 1\\n     380      400      397 1\\n@<TRIPOS>SUBSTRUCTURE\\n       1 RES             1 RESIDUE    0 **** ROOT      0\\n\",\"mol2\");\n",
       "\tviewer_16234423496157708.setStyle({\"stick\": {\"radius\": 0.2, \"color\": \"grey\"}, \"sphere\": {\"scale\": 0.3, \"colorscheme\": {}}});\n",
       "\tviewer_16234423496157708.zoomTo();\n",
       "viewer_16234423496157708.render();\n",
       "});\n",
       "</script>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "text/plain": [
       "<py3Dmol.view at 0x7feda9fe1040>"
      ]
     },
     "execution_count": 11,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "box_of_chains = mb.fill_box(compound=[hexane, perfluorohexane], n_compounds=[10, 10], box=box)\n",
    "box_of_chains.visualize()"
   ]
  },
  {
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   "metadata": {
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   },
   "source": [
    "## Recap\n",
    "\n",
    "The goal of this tutorial was to demonstrate several ways that mBuild can be used to generate systems of bulk molecules.\n",
    "\n",
    "The next tutorial will teach you how to use mBuild's built-in energy minimization routine."
   ]
  }
 ],
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