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Unverified Commit 54ab56ee authored by Gao, Xiang's avatar Gao, Xiang Committed by GitHub
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Fix benzene PBC MD test (#219)

parent 71b9c75f
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Showing with 875 additions and 14 deletions
tests/test_data/benzene-md/99.dat deleted 100644 → 0 LFS
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tests/test_energies.py
View file @ 54ab56ee
...@@ -41,10 +41,9 @@ class TestEnergies(unittest.TestCase): ...@@ -41,10 +41,9 @@ class TestEnergies(unittest.TestCase):
max_diff = (energies - energies_).abs().max().item() max_diff = (energies - energies_).abs().max().item()
self.assertLess(max_diff, self.tolerance) self.assertLess(max_diff, self.tolerance)
@unittest.skipIf(True, "WIP")
def testBenzeneMD(self): def testBenzeneMD(self):
tolerance = 1e-5 tolerance = 1e-5
for i in range(100): for i in range(10):
datafile = os.path.join(path, 'test_data/benzene-md/{}.dat'.format(i)) datafile = os.path.join(path, 'test_data/benzene-md/{}.dat'.format(i))
with open(datafile, 'rb') as f: with open(datafile, 'rb') as f:
coordinates, species, _, _, energies, _, cell, pbc \ coordinates, species, _, _, energies, _, cell, pbc \
......
tests/test_forces.py
View file @ 54ab56ee
...@@ -67,10 +67,9 @@ class TestForce(unittest.TestCase): ...@@ -67,10 +67,9 @@ class TestForce(unittest.TestCase):
max_diff = (forces + derivative).abs().max().item() max_diff = (forces + derivative).abs().max().item()
self.assertLess(max_diff, self.tolerance) self.assertLess(max_diff, self.tolerance)
@unittest.skipIf(True, "WIP")
def testBenzeneMD(self): def testBenzeneMD(self):
tolerance = 1e-6 tolerance = 1e-5
for i in range(100): for i in range(10):
datafile = os.path.join(path, 'test_data/benzene-md/{}.dat'.format(i)) datafile = os.path.join(path, 'test_data/benzene-md/{}.dat'.format(i))
with open(datafile, 'rb') as f: with open(datafile, 'rb') as f:
coordinates, species, _, _, _, forces, cell, pbc \ coordinates, species, _, _, _, forces, cell, pbc \
......
tools/generate-unit-test-expect/benzene-md.py
View file @ 54ab56ee
...@@ -4,17 +4,16 @@ import ase.optimize ...@@ -4,17 +4,16 @@ import ase.optimize
import ase.md.velocitydistribution import ase.md.velocitydistribution
import ase.md.verlet import ase.md.verlet
import os import os
from neurochem_calculator import NeuroChem, path from neurochem_calculator import NeuroChem, path, calc
import torchani
import pickle import pickle
neurochem = NeuroChem() neurochem = NeuroChem()
molecule = ase.io.read('others/Benzene.cif') molecule = ase.io.read('others/Benzene.pdb')
temp = 300 * ase.units.kB temp = 300 * ase.units.kB
stepsize = ase.units.fs stepsize = 0.25 * ase.units.fs
steps = int(10000 * ase.units.fs / stepsize) steps = int(10000 * ase.units.fs / stepsize)
ase.md.velocitydistribution.MaxwellBoltzmannDistribution(molecule, temp, force_temp=True) ase.md.velocitydistribution.MaxwellBoltzmannDistribution(molecule, temp, force_temp=True)
...@@ -23,7 +22,7 @@ ase.md.velocitydistribution.ZeroRotation(molecule) ...@@ -23,7 +22,7 @@ ase.md.velocitydistribution.ZeroRotation(molecule)
print("Initial temperature from velocities %.2f" % molecule.get_temperature()) print("Initial temperature from velocities %.2f" % molecule.get_temperature())
molecule.set_calculator(torchani.models.ANI1ccx().to('cuda').ase()) molecule.set_calculator(calc())
dyn = ase.md.verlet.VelocityVerlet( dyn = ase.md.verlet.VelocityVerlet(
molecule, molecule,
...@@ -44,5 +43,5 @@ def dump_neurochem_data(molecule=molecule): ...@@ -44,5 +43,5 @@ def dump_neurochem_data(molecule=molecule):
counter += 1 counter += 1
dyn.attach(dump_neurochem_data, interval=100) dyn.attach(dump_neurochem_data, interval=4000)
dyn.run(steps) dyn.run(steps)
tools/generate-unit-test-expect/others/Benzene.pdb 0 → 100644
View file @ 54ab56ee
CRYST1 23.834 22.052 16.358 90.00 90.00 90.00 P 1
MODEL 1
ATOM 0 C MOL 1 3.822 0.245 2.466 1.00 0.00 C
ATOM 1 C MOL 1 4.465 0.247 3.679 1.00 0.00 C
ATOM 2 C MOL 1 2.450 0.245 2.412 1.00 0.00 C
ATOM 3 C MOL 1 3.709 0.249 4.864 1.00 0.00 C
ATOM 4 C MOL 1 1.702 0.247 3.604 1.00 0.00 C
ATOM 5 C MOL 1 2.339 0.249 4.818 1.00 0.00 C
ATOM 6 H MOL 1 4.394 0.244 1.563 1.00 0.00 H
ATOM 7 H MOL 1 5.544 0.248 3.750 1.00 0.00 H
ATOM 8 H MOL 1 1.923 0.243 1.460 1.00 0.00 H
ATOM 9 H MOL 1 4.254 0.251 5.799 1.00 0.00 H
ATOM 10 H MOL 1 0.623 0.246 3.521 1.00 0.00 H
ATOM 11 H MOL 1 1.777 0.250 5.721 1.00 0.00 H
ATOM 12 C MOL 1 1.843 8.624 0.997 1.00 0.00 C
ATOM 13 C MOL 1 3.211 8.827 1.141 1.00 0.00 C
ATOM 14 C MOL 1 1.074 8.609 2.141 1.00 0.00 C
ATOM 15 C MOL 1 3.743 9.002 2.402 1.00 0.00 C
ATOM 16 C MOL 1 1.620 8.786 3.402 1.00 0.00 C
ATOM 17 C MOL 1 2.977 8.987 3.548 1.00 0.00 C
ATOM 18 H MOL 1 1.444 8.489 0.000 1.00 0.00 H
ATOM 19 H MOL 1 3.825 8.841 0.253 1.00 0.00 H
ATOM 20 H MOL 1 0.000 8.450 2.034 1.00 0.00 H
ATOM 21 H MOL 1 4.813 9.159 2.496 1.00 0.00 H
ATOM 22 H MOL 1 1.016 8.773 4.300 1.00 0.00 H
ATOM 23 H MOL 1 3.400 9.124 4.517 1.00 0.00 H
ATOM 24 C MOL 1 2.515 7.774 6.229 1.00 0.00 C
ATOM 25 C MOL 1 3.887 7.648 6.255 1.00 0.00 C
ATOM 26 C MOL 1 1.723 6.664 6.206 1.00 0.00 C
ATOM 27 C MOL 1 4.451 6.372 6.258 1.00 0.00 C
ATOM 28 C MOL 1 2.297 5.388 6.209 1.00 0.00 C
ATOM 29 C MOL 1 3.667 5.239 6.235 1.00 0.00 C
ATOM 30 H MOL 1 2.073 8.761 6.227 1.00 0.00 H
ATOM 31 H MOL 1 4.551 8.502 6.274 1.00 0.00 H
ATOM 32 H MOL 1 0.648 6.744 6.186 1.00 0.00 H
ATOM 33 H MOL 1 5.532 6.303 6.278 1.00 0.00 H
ATOM 34 H MOL 1 1.617 4.546 6.190 1.00 0.00 H
ATOM 35 H MOL 1 4.103 4.253 6.236 1.00 0.00 H
ATOM 36 C MOL 1 8.050 4.007 5.317 1.00 0.00 C
ATOM 37 C MOL 1 9.102 3.539 4.540 1.00 0.00 C
ATOM 38 C MOL 1 7.004 3.192 5.701 1.00 0.00 C
ATOM 39 C MOL 1 9.131 2.225 4.125 1.00 0.00 C
ATOM 40 C MOL 1 7.038 1.885 5.285 1.00 0.00 C
ATOM 41 C MOL 1 8.083 1.410 4.511 1.00 0.00 C
ATOM 42 H MOL 1 8.072 5.042 5.617 1.00 0.00 H
ATOM 43 H MOL 1 9.929 4.165 4.231 1.00 0.00 H
ATOM 44 H MOL 1 6.201 3.610 6.312 1.00 0.00 H
ATOM 45 H MOL 1 9.937 1.819 3.516 1.00 0.00 H
ATOM 46 H MOL 1 6.203 1.245 5.594 1.00 0.00 H
ATOM 47 H MOL 1 8.066 0.371 4.206 1.00 0.00 H
ATOM 48 C MOL 1 8.813 7.480 1.569 1.00 0.00 C
ATOM 49 C MOL 1 7.551 8.025 1.562 1.00 0.00 C
ATOM 50 C MOL 1 9.049 6.197 1.068 1.00 0.00 C
ATOM 51 C MOL 1 6.529 7.256 1.041 1.00 0.00 C
ATOM 52 C MOL 1 8.018 5.436 0.549 1.00 0.00 C
ATOM 53 C MOL 1 6.758 5.987 0.545 1.00 0.00 C
ATOM 54 H MOL 1 9.639 8.055 1.970 1.00 0.00 H
ATOM 55 H MOL 1 7.324 9.011 1.938 1.00 0.00 H
ATOM 56 H MOL 1 10.046 5.772 1.075 1.00 0.00 H
ATOM 57 H MOL 1 5.519 7.684 1.032 1.00 0.00 H
ATOM 58 H MOL 1 8.232 4.447 0.168 1.00 0.00 H
ATOM 59 H MOL 1 5.959 5.387 0.138 1.00 0.00 H
ATOM 60 C MOL 1 3.261 3.481 4.361 1.00 0.00 C
ATOM 61 C MOL 1 3.863 4.706 4.103 1.00 0.00 C
ATOM 62 C MOL 1 1.912 3.276 4.162 1.00 0.00 C
ATOM 63 C MOL 1 3.109 5.761 3.634 1.00 0.00 C
ATOM 64 C MOL 1 1.172 4.325 3.697 1.00 0.00 C
ATOM 65 C MOL 1 1.762 5.538 3.440 1.00 0.00 C
ATOM 66 H MOL 1 3.896 2.663 4.735 1.00 0.00 H
ATOM 67 H MOL 1 4.927 4.847 4.267 1.00 0.00 H
ATOM 68 H MOL 1 1.507 2.289 4.385 1.00 0.00 H
ATOM 69 H MOL 1 3.549 6.740 3.420 1.00 0.00 H
ATOM 70 H MOL 1 0.114 4.163 3.541 1.00 0.00 H
ATOM 71 H MOL 1 1.156 6.373 3.067 1.00 0.00 H
ATOM 72 C MOL 1 8.929 6.837 4.679 1.00 0.00 C
ATOM 73 C MOL 1 8.409 7.849 5.465 1.00 0.00 C
ATOM 74 C MOL 1 8.092 6.238 3.763 1.00 0.00 C
ATOM 75 C MOL 1 7.077 8.236 5.319 1.00 0.00 C
ATOM 76 C MOL 1 6.774 6.623 3.621 1.00 0.00 C
ATOM 77 C MOL 1 6.240 7.636 4.402 1.00 0.00 C
ATOM 78 H MOL 1 9.965 6.561 4.817 1.00 0.00 H
ATOM 79 H MOL 1 9.030 8.339 6.188 1.00 0.00 H
ATOM 80 H MOL 1 8.517 5.450 3.159 1.00 0.00 H
ATOM 81 H MOL 1 6.646 9.036 5.931 1.00 0.00 H
ATOM 82 H MOL 1 6.131 6.128 2.883 1.00 0.00 H
ATOM 83 H MOL 1 5.208 7.911 4.264 1.00 0.00 H
ATOM 84 C MOL 1 3.083 5.597 1.080 1.00 0.00 C
ATOM 85 C MOL 1 3.686 4.523 1.719 1.00 0.00 C
ATOM 86 C MOL 1 1.800 5.456 0.643 1.00 0.00 C
ATOM 87 C MOL 1 2.989 3.344 1.903 1.00 0.00 C
ATOM 88 C MOL 1 1.106 4.277 0.828 1.00 0.00 C
ATOM 89 C MOL 1 1.688 3.195 1.463 1.00 0.00 C
ATOM 90 H MOL 1 3.670 6.520 0.952 1.00 0.00 H
ATOM 91 H MOL 1 4.710 4.583 2.088 1.00 0.00 H
ATOM 92 H MOL 1 1.324 6.299 0.140 1.00 0.00 H
ATOM 93 H MOL 1 3.465 2.492 2.409 1.00 0.00 H
ATOM 94 H MOL 1 0.081 4.202 0.464 1.00 0.00 H
ATOM 95 H MOL 1 1.118 2.276 1.595 1.00 0.00 H
ATOM 96 C MOL 1 6.320 2.416 1.170 1.00 0.00 C
ATOM 97 C MOL 1 7.260 3.275 1.749 1.00 0.00 C
ATOM 98 C MOL 1 6.706 1.232 0.584 1.00 0.00 C
ATOM 99 C MOL 1 8.599 2.962 1.749 1.00 0.00 C
ATOM 100 C MOL 1 8.051 0.919 0.586 1.00 0.00 C
ATOM 101 C MOL 1 8.990 1.757 1.152 1.00 0.00 C
ATOM 102 H MOL 1 5.267 2.666 1.172 1.00 0.00 H
ATOM 103 H MOL 1 6.867 4.182 2.186 1.00 0.00 H
ATOM 104 H MOL 1 6.029 0.530 0.123 1.00 0.00 H
ATOM 105 H MOL 1 9.295 3.634 2.197 1.00 0.00 H
ATOM 106 H MOL 1 8.445 0.000 0.143 1.00 0.00 H
ATOM 107 H MOL 1 10.050 1.501 1.149 1.00 0.00 H
ATOM 108 C MOL 1 3.822 0.245 10.645 1.00 0.00 C
ATOM 109 C MOL 1 4.465 0.247 11.858 1.00 0.00 C
ATOM 110 C MOL 1 2.450 0.245 10.591 1.00 0.00 C
ATOM 111 C MOL 1 3.709 0.249 13.043 1.00 0.00 C
ATOM 112 C MOL 1 1.702 0.247 11.783 1.00 0.00 C
ATOM 113 C MOL 1 2.339 0.249 12.997 1.00 0.00 C
ATOM 114 H MOL 1 4.394 0.244 9.742 1.00 0.00 H
ATOM 115 H MOL 1 5.544 0.248 11.929 1.00 0.00 H
ATOM 116 H MOL 1 1.923 0.243 9.639 1.00 0.00 H
ATOM 117 H MOL 1 4.254 0.251 13.978 1.00 0.00 H
ATOM 118 H MOL 1 0.623 0.246 11.700 1.00 0.00 H
ATOM 119 H MOL 1 1.777 0.250 13.900 1.00 0.00 H
ATOM 120 C MOL 1 1.843 8.624 9.176 1.00 0.00 C
ATOM 121 C MOL 1 3.211 8.827 9.320 1.00 0.00 C
ATOM 122 C MOL 1 1.074 8.609 10.320 1.00 0.00 C
ATOM 123 C MOL 1 3.743 9.002 10.581 1.00 0.00 C
ATOM 124 C MOL 1 1.620 8.786 11.581 1.00 0.00 C
ATOM 125 C MOL 1 2.977 8.987 11.727 1.00 0.00 C
ATOM 126 H MOL 1 1.444 8.489 8.179 1.00 0.00 H
ATOM 127 H MOL 1 3.825 8.841 8.432 1.00 0.00 H
ATOM 128 H MOL 1 0.000 8.450 10.213 1.00 0.00 H
ATOM 129 H MOL 1 4.813 9.159 10.675 1.00 0.00 H
ATOM 130 H MOL 1 1.016 8.773 12.479 1.00 0.00 H
ATOM 131 H MOL 1 3.400 9.124 12.696 1.00 0.00 H
ATOM 132 C MOL 1 2.515 7.774 14.408 1.00 0.00 C
ATOM 133 C MOL 1 3.887 7.648 14.434 1.00 0.00 C
ATOM 134 C MOL 1 1.723 6.664 14.385 1.00 0.00 C
ATOM 135 C MOL 1 4.451 6.372 14.437 1.00 0.00 C
ATOM 136 C MOL 1 2.297 5.388 14.388 1.00 0.00 C
ATOM 137 C MOL 1 3.667 5.239 14.414 1.00 0.00 C
ATOM 138 H MOL 1 2.073 8.761 14.406 1.00 0.00 H
ATOM 139 H MOL 1 4.551 8.502 14.453 1.00 0.00 H
ATOM 140 H MOL 1 0.648 6.744 14.365 1.00 0.00 H
ATOM 141 H MOL 1 5.532 6.303 14.457 1.00 0.00 H
ATOM 142 H MOL 1 1.617 4.546 14.369 1.00 0.00 H
ATOM 143 H MOL 1 4.103 4.253 14.415 1.00 0.00 H
ATOM 144 C MOL 1 8.050 4.007 13.496 1.00 0.00 C
ATOM 145 C MOL 1 9.102 3.539 12.719 1.00 0.00 C
ATOM 146 C MOL 1 7.004 3.192 13.880 1.00 0.00 C
ATOM 147 C MOL 1 9.131 2.225 12.304 1.00 0.00 C
ATOM 148 C MOL 1 7.038 1.885 13.464 1.00 0.00 C
ATOM 149 C MOL 1 8.083 1.410 12.690 1.00 0.00 C
ATOM 150 H MOL 1 8.072 5.042 13.796 1.00 0.00 H
ATOM 151 H MOL 1 9.929 4.165 12.410 1.00 0.00 H
ATOM 152 H MOL 1 6.201 3.610 14.491 1.00 0.00 H
ATOM 153 H MOL 1 9.937 1.819 11.695 1.00 0.00 H
ATOM 154 H MOL 1 6.203 1.245 13.773 1.00 0.00 H
ATOM 155 H MOL 1 8.066 0.371 12.385 1.00 0.00 H
ATOM 156 C MOL 1 8.813 7.480 9.748 1.00 0.00 C
ATOM 157 C MOL 1 7.551 8.025 9.741 1.00 0.00 C
ATOM 158 C MOL 1 9.049 6.197 9.247 1.00 0.00 C
ATOM 159 C MOL 1 6.529 7.256 9.220 1.00 0.00 C
ATOM 160 C MOL 1 8.018 5.436 8.728 1.00 0.00 C
ATOM 161 C MOL 1 6.758 5.987 8.724 1.00 0.00 C
ATOM 162 H MOL 1 9.639 8.055 10.149 1.00 0.00 H
ATOM 163 H MOL 1 7.324 9.011 10.117 1.00 0.00 H
ATOM 164 H MOL 1 10.046 5.772 9.254 1.00 0.00 H
ATOM 165 H MOL 1 5.519 7.684 9.211 1.00 0.00 H
ATOM 166 H MOL 1 8.232 4.447 8.347 1.00 0.00 H
ATOM 167 H MOL 1 5.959 5.387 8.317 1.00 0.00 H
ATOM 168 C MOL 1 3.261 3.481 12.540 1.00 0.00 C
ATOM 169 C MOL 1 3.863 4.706 12.282 1.00 0.00 C
ATOM 170 C MOL 1 1.912 3.276 12.341 1.00 0.00 C
ATOM 171 C MOL 1 3.109 5.761 11.813 1.00 0.00 C
ATOM 172 C MOL 1 1.172 4.325 11.876 1.00 0.00 C
ATOM 173 C MOL 1 1.762 5.538 11.619 1.00 0.00 C
ATOM 174 H MOL 1 3.896 2.663 12.914 1.00 0.00 H
ATOM 175 H MOL 1 4.927 4.847 12.446 1.00 0.00 H
ATOM 176 H MOL 1 1.507 2.289 12.564 1.00 0.00 H
ATOM 177 H MOL 1 3.549 6.740 11.599 1.00 0.00 H
ATOM 178 H MOL 1 0.114 4.163 11.720 1.00 0.00 H
ATOM 179 H MOL 1 1.156 6.373 11.246 1.00 0.00 H
ATOM 180 C MOL 1 8.929 6.837 12.858 1.00 0.00 C
ATOM 181 C MOL 1 8.409 7.849 13.644 1.00 0.00 C
ATOM 182 C MOL 1 8.092 6.238 11.942 1.00 0.00 C
ATOM 183 C MOL 1 7.077 8.236 13.498 1.00 0.00 C
ATOM 184 C MOL 1 6.774 6.623 11.800 1.00 0.00 C
ATOM 185 C MOL 1 6.240 7.636 12.581 1.00 0.00 C
ATOM 186 H MOL 1 9.965 6.561 12.996 1.00 0.00 H
ATOM 187 H MOL 1 9.030 8.339 14.367 1.00 0.00 H
ATOM 188 H MOL 1 8.517 5.450 11.338 1.00 0.00 H
ATOM 189 H MOL 1 6.646 9.036 14.110 1.00 0.00 H
ATOM 190 H MOL 1 6.131 6.128 11.062 1.00 0.00 H
ATOM 191 H MOL 1 5.208 7.911 12.443 1.00 0.00 H
ATOM 192 C MOL 1 3.083 5.597 9.259 1.00 0.00 C
ATOM 193 C MOL 1 3.686 4.523 9.898 1.00 0.00 C
ATOM 194 C MOL 1 1.800 5.456 8.822 1.00 0.00 C
ATOM 195 C MOL 1 2.989 3.344 10.082 1.00 0.00 C
ATOM 196 C MOL 1 1.106 4.277 9.007 1.00 0.00 C
ATOM 197 C MOL 1 1.688 3.195 9.642 1.00 0.00 C
ATOM 198 H MOL 1 3.670 6.520 9.131 1.00 0.00 H
ATOM 199 H MOL 1 4.710 4.583 10.267 1.00 0.00 H
ATOM 200 H MOL 1 1.324 6.299 8.319 1.00 0.00 H
ATOM 201 H MOL 1 3.465 2.492 10.588 1.00 0.00 H
ATOM 202 H MOL 1 0.081 4.202 8.643 1.00 0.00 H
ATOM 203 H MOL 1 1.118 2.276 9.774 1.00 0.00 H
ATOM 204 C MOL 1 6.320 2.416 9.349 1.00 0.00 C
ATOM 205 C MOL 1 7.260 3.275 9.928 1.00 0.00 C
ATOM 206 C MOL 1 6.706 1.232 8.763 1.00 0.00 C
ATOM 207 C MOL 1 8.599 2.962 9.928 1.00 0.00 C
ATOM 208 C MOL 1 8.051 0.919 8.765 1.00 0.00 C
ATOM 209 C MOL 1 8.990 1.757 9.331 1.00 0.00 C
ATOM 210 H MOL 1 5.267 2.666 9.351 1.00 0.00 H
ATOM 211 H MOL 1 6.867 4.182 10.365 1.00 0.00 H
ATOM 212 H MOL 1 6.029 0.530 8.302 1.00 0.00 H
ATOM 213 H MOL 1 9.295 3.634 10.376 1.00 0.00 H
ATOM 214 H MOL 1 8.445 0.000 8.322 1.00 0.00 H
ATOM 215 H MOL 1 10.050 1.501 9.328 1.00 0.00 H
ATOM 216 C MOL 1 15.739 0.245 2.466 1.00 0.00 C
ATOM 217 C MOL 1 16.382 0.247 3.679 1.00 0.00 C
ATOM 218 C MOL 1 14.367 0.245 2.412 1.00 0.00 C
ATOM 219 C MOL 1 15.626 0.249 4.864 1.00 0.00 C
ATOM 220 C MOL 1 13.619 0.247 3.604 1.00 0.00 C
ATOM 221 C MOL 1 14.256 0.249 4.818 1.00 0.00 C
ATOM 222 H MOL 1 16.311 0.244 1.563 1.00 0.00 H
ATOM 223 H MOL 1 17.461 0.248 3.750 1.00 0.00 H
ATOM 224 H MOL 1 13.840 0.243 1.460 1.00 0.00 H
ATOM 225 H MOL 1 16.171 0.251 5.799 1.00 0.00 H
ATOM 226 H MOL 1 12.540 0.246 3.521 1.00 0.00 H
ATOM 227 H MOL 1 13.694 0.250 5.721 1.00 0.00 H
ATOM 228 C MOL 1 13.760 8.624 0.997 1.00 0.00 C
ATOM 229 C MOL 1 15.128 8.827 1.141 1.00 0.00 C
ATOM 230 C MOL 1 12.991 8.609 2.141 1.00 0.00 C
ATOM 231 C MOL 1 15.660 9.002 2.402 1.00 0.00 C
ATOM 232 C MOL 1 13.537 8.786 3.402 1.00 0.00 C
ATOM 233 C MOL 1 14.894 8.987 3.548 1.00 0.00 C
ATOM 234 H MOL 1 13.361 8.489 0.000 1.00 0.00 H
ATOM 235 H MOL 1 15.742 8.841 0.253 1.00 0.00 H
ATOM 236 H MOL 1 11.917 8.450 2.034 1.00 0.00 H
ATOM 237 H MOL 1 16.730 9.159 2.496 1.00 0.00 H
ATOM 238 H MOL 1 12.933 8.773 4.300 1.00 0.00 H
ATOM 239 H MOL 1 15.317 9.124 4.517 1.00 0.00 H
ATOM 240 C MOL 1 14.432 7.774 6.229 1.00 0.00 C
ATOM 241 C MOL 1 15.804 7.648 6.255 1.00 0.00 C
ATOM 242 C MOL 1 13.640 6.664 6.206 1.00 0.00 C
ATOM 243 C MOL 1 16.368 6.372 6.258 1.00 0.00 C
ATOM 244 C MOL 1 14.214 5.388 6.209 1.00 0.00 C
ATOM 245 C MOL 1 15.584 5.239 6.235 1.00 0.00 C
ATOM 246 H MOL 1 13.990 8.761 6.227 1.00 0.00 H
ATOM 247 H MOL 1 16.468 8.502 6.274 1.00 0.00 H
ATOM 248 H MOL 1 12.565 6.744 6.186 1.00 0.00 H
ATOM 249 H MOL 1 17.449 6.303 6.278 1.00 0.00 H
ATOM 250 H MOL 1 13.534 4.546 6.190 1.00 0.00 H
ATOM 251 H MOL 1 16.020 4.253 6.236 1.00 0.00 H
ATOM 252 C MOL 1 19.967 4.007 5.317 1.00 0.00 C
ATOM 253 C MOL 1 21.019 3.539 4.540 1.00 0.00 C
ATOM 254 C MOL 1 18.921 3.192 5.701 1.00 0.00 C
ATOM 255 C MOL 1 21.048 2.225 4.125 1.00 0.00 C
ATOM 256 C MOL 1 18.955 1.885 5.285 1.00 0.00 C
ATOM 257 C MOL 1 20.000 1.410 4.511 1.00 0.00 C
ATOM 258 H MOL 1 19.989 5.042 5.617 1.00 0.00 H
ATOM 259 H MOL 1 21.846 4.165 4.231 1.00 0.00 H
ATOM 260 H MOL 1 18.118 3.610 6.312 1.00 0.00 H
ATOM 261 H MOL 1 21.854 1.819 3.516 1.00 0.00 H
ATOM 262 H MOL 1 18.120 1.245 5.594 1.00 0.00 H
ATOM 263 H MOL 1 19.983 0.371 4.206 1.00 0.00 H
ATOM 264 C MOL 1 20.730 7.480 1.569 1.00 0.00 C
ATOM 265 C MOL 1 19.468 8.025 1.562 1.00 0.00 C
ATOM 266 C MOL 1 20.966 6.197 1.068 1.00 0.00 C
ATOM 267 C MOL 1 18.446 7.256 1.041 1.00 0.00 C
ATOM 268 C MOL 1 19.935 5.436 0.549 1.00 0.00 C
ATOM 269 C MOL 1 18.675 5.987 0.545 1.00 0.00 C
ATOM 270 H MOL 1 21.556 8.055 1.970 1.00 0.00 H
ATOM 271 H MOL 1 19.241 9.011 1.938 1.00 0.00 H
ATOM 272 H MOL 1 21.963 5.772 1.075 1.00 0.00 H
ATOM 273 H MOL 1 17.436 7.684 1.032 1.00 0.00 H
ATOM 274 H MOL 1 20.149 4.447 0.168 1.00 0.00 H
ATOM 275 H MOL 1 17.876 5.387 0.138 1.00 0.00 H
ATOM 276 C MOL 1 15.178 3.481 4.361 1.00 0.00 C
ATOM 277 C MOL 1 15.780 4.706 4.103 1.00 0.00 C
ATOM 278 C MOL 1 13.829 3.276 4.162 1.00 0.00 C
ATOM 279 C MOL 1 15.026 5.761 3.634 1.00 0.00 C
ATOM 280 C MOL 1 13.089 4.325 3.697 1.00 0.00 C
ATOM 281 C MOL 1 13.679 5.538 3.440 1.00 0.00 C
ATOM 282 H MOL 1 15.813 2.663 4.735 1.00 0.00 H
ATOM 283 H MOL 1 16.844 4.847 4.267 1.00 0.00 H
ATOM 284 H MOL 1 13.424 2.289 4.385 1.00 0.00 H
ATOM 285 H MOL 1 15.466 6.740 3.420 1.00 0.00 H
ATOM 286 H MOL 1 12.031 4.163 3.541 1.00 0.00 H
ATOM 287 H MOL 1 13.073 6.373 3.067 1.00 0.00 H
ATOM 288 C MOL 1 20.846 6.837 4.679 1.00 0.00 C
ATOM 289 C MOL 1 20.326 7.849 5.465 1.00 0.00 C
ATOM 290 C MOL 1 20.009 6.238 3.763 1.00 0.00 C
ATOM 291 C MOL 1 18.994 8.236 5.319 1.00 0.00 C
ATOM 292 C MOL 1 18.691 6.623 3.621 1.00 0.00 C
ATOM 293 C MOL 1 18.157 7.636 4.402 1.00 0.00 C
ATOM 294 H MOL 1 21.882 6.561 4.817 1.00 0.00 H
ATOM 295 H MOL 1 20.947 8.339 6.188 1.00 0.00 H
ATOM 296 H MOL 1 20.434 5.450 3.159 1.00 0.00 H
ATOM 297 H MOL 1 18.563 9.036 5.931 1.00 0.00 H
ATOM 298 H MOL 1 18.048 6.128 2.883 1.00 0.00 H
ATOM 299 H MOL 1 17.125 7.911 4.264 1.00 0.00 H
ATOM 300 C MOL 1 15.000 5.597 1.080 1.00 0.00 C
ATOM 301 C MOL 1 15.603 4.523 1.719 1.00 0.00 C
ATOM 302 C MOL 1 13.717 5.456 0.643 1.00 0.00 C
ATOM 303 C MOL 1 14.906 3.344 1.903 1.00 0.00 C
ATOM 304 C MOL 1 13.023 4.277 0.828 1.00 0.00 C
ATOM 305 C MOL 1 13.605 3.195 1.463 1.00 0.00 C
ATOM 306 H MOL 1 15.587 6.520 0.952 1.00 0.00 H
ATOM 307 H MOL 1 16.627 4.583 2.088 1.00 0.00 H
ATOM 308 H MOL 1 13.241 6.299 0.140 1.00 0.00 H
ATOM 309 H MOL 1 15.382 2.492 2.409 1.00 0.00 H
ATOM 310 H MOL 1 11.998 4.202 0.464 1.00 0.00 H
ATOM 311 H MOL 1 13.035 2.276 1.595 1.00 0.00 H
ATOM 312 C MOL 1 18.237 2.416 1.170 1.00 0.00 C
ATOM 313 C MOL 1 19.177 3.275 1.749 1.00 0.00 C
ATOM 314 C MOL 1 18.623 1.232 0.584 1.00 0.00 C
ATOM 315 C MOL 1 20.516 2.962 1.749 1.00 0.00 C
ATOM 316 C MOL 1 19.968 0.919 0.586 1.00 0.00 C
ATOM 317 C MOL 1 20.907 1.757 1.152 1.00 0.00 C
ATOM 318 H MOL 1 17.184 2.666 1.172 1.00 0.00 H
ATOM 319 H MOL 1 18.784 4.182 2.186 1.00 0.00 H
ATOM 320 H MOL 1 17.946 0.530 0.123 1.00 0.00 H
ATOM 321 H MOL 1 21.212 3.634 2.197 1.00 0.00 H
ATOM 322 H MOL 1 20.362 0.000 0.143 1.00 0.00 H
ATOM 323 H MOL 1 21.967 1.501 1.149 1.00 0.00 H
ATOM 324 C MOL 1 15.739 0.245 10.645 1.00 0.00 C
ATOM 325 C MOL 1 16.382 0.247 11.858 1.00 0.00 C
ATOM 326 C MOL 1 14.367 0.245 10.591 1.00 0.00 C
ATOM 327 C MOL 1 15.626 0.249 13.043 1.00 0.00 C
ATOM 328 C MOL 1 13.619 0.247 11.783 1.00 0.00 C
ATOM 329 C MOL 1 14.256 0.249 12.997 1.00 0.00 C
ATOM 330 H MOL 1 16.311 0.244 9.742 1.00 0.00 H
ATOM 331 H MOL 1 17.461 0.248 11.929 1.00 0.00 H
ATOM 332 H MOL 1 13.840 0.243 9.639 1.00 0.00 H
ATOM 333 H MOL 1 16.171 0.251 13.978 1.00 0.00 H
ATOM 334 H MOL 1 12.540 0.246 11.700 1.00 0.00 H
ATOM 335 H MOL 1 13.694 0.250 13.900 1.00 0.00 H
ATOM 336 C MOL 1 13.760 8.624 9.176 1.00 0.00 C
ATOM 337 C MOL 1 15.128 8.827 9.320 1.00 0.00 C
ATOM 338 C MOL 1 12.991 8.609 10.320 1.00 0.00 C
ATOM 339 C MOL 1 15.660 9.002 10.581 1.00 0.00 C
ATOM 340 C MOL 1 13.537 8.786 11.581 1.00 0.00 C
ATOM 341 C MOL 1 14.894 8.987 11.727 1.00 0.00 C
ATOM 342 H MOL 1 13.361 8.489 8.179 1.00 0.00 H
ATOM 343 H MOL 1 15.742 8.841 8.432 1.00 0.00 H
ATOM 344 H MOL 1 11.917 8.450 10.213 1.00 0.00 H
ATOM 345 H MOL 1 16.730 9.159 10.675 1.00 0.00 H
ATOM 346 H MOL 1 12.933 8.773 12.479 1.00 0.00 H
ATOM 347 H MOL 1 15.317 9.124 12.696 1.00 0.00 H
ATOM 348 C MOL 1 14.432 7.774 14.408 1.00 0.00 C
ATOM 349 C MOL 1 15.804 7.648 14.434 1.00 0.00 C
ATOM 350 C MOL 1 13.640 6.664 14.385 1.00 0.00 C
ATOM 351 C MOL 1 16.368 6.372 14.437 1.00 0.00 C
ATOM 352 C MOL 1 14.214 5.388 14.388 1.00 0.00 C
ATOM 353 C MOL 1 15.584 5.239 14.414 1.00 0.00 C
ATOM 354 H MOL 1 13.990 8.761 14.406 1.00 0.00 H
ATOM 355 H MOL 1 16.468 8.502 14.453 1.00 0.00 H
ATOM 356 H MOL 1 12.565 6.744 14.365 1.00 0.00 H
ATOM 357 H MOL 1 17.449 6.303 14.457 1.00 0.00 H
ATOM 358 H MOL 1 13.534 4.546 14.369 1.00 0.00 H
ATOM 359 H MOL 1 16.020 4.253 14.415 1.00 0.00 H
ATOM 360 C MOL 1 19.967 4.007 13.496 1.00 0.00 C
ATOM 361 C MOL 1 21.019 3.539 12.719 1.00 0.00 C
ATOM 362 C MOL 1 18.921 3.192 13.880 1.00 0.00 C
ATOM 363 C MOL 1 21.048 2.225 12.304 1.00 0.00 C
ATOM 364 C MOL 1 18.955 1.885 13.464 1.00 0.00 C
ATOM 365 C MOL 1 20.000 1.410 12.690 1.00 0.00 C
ATOM 366 H MOL 1 19.989 5.042 13.796 1.00 0.00 H
ATOM 367 H MOL 1 21.846 4.165 12.410 1.00 0.00 H
ATOM 368 H MOL 1 18.118 3.610 14.491 1.00 0.00 H
ATOM 369 H MOL 1 21.854 1.819 11.695 1.00 0.00 H
ATOM 370 H MOL 1 18.120 1.245 13.773 1.00 0.00 H
ATOM 371 H MOL 1 19.983 0.371 12.385 1.00 0.00 H
ATOM 372 C MOL 1 20.730 7.480 9.748 1.00 0.00 C
ATOM 373 C MOL 1 19.468 8.025 9.741 1.00 0.00 C
ATOM 374 C MOL 1 20.966 6.197 9.247 1.00 0.00 C
ATOM 375 C MOL 1 18.446 7.256 9.220 1.00 0.00 C
ATOM 376 C MOL 1 19.935 5.436 8.728 1.00 0.00 C
ATOM 377 C MOL 1 18.675 5.987 8.724 1.00 0.00 C
ATOM 378 H MOL 1 21.556 8.055 10.149 1.00 0.00 H
ATOM 379 H MOL 1 19.241 9.011 10.117 1.00 0.00 H
ATOM 380 H MOL 1 21.963 5.772 9.254 1.00 0.00 H
ATOM 381 H MOL 1 17.436 7.684 9.211 1.00 0.00 H
ATOM 382 H MOL 1 20.149 4.447 8.347 1.00 0.00 H
ATOM 383 H MOL 1 17.876 5.387 8.317 1.00 0.00 H
ATOM 384 C MOL 1 15.178 3.481 12.540 1.00 0.00 C
ATOM 385 C MOL 1 15.780 4.706 12.282 1.00 0.00 C
ATOM 386 C MOL 1 13.829 3.276 12.341 1.00 0.00 C
ATOM 387 C MOL 1 15.026 5.761 11.813 1.00 0.00 C
ATOM 388 C MOL 1 13.089 4.325 11.876 1.00 0.00 C
ATOM 389 C MOL 1 13.679 5.538 11.619 1.00 0.00 C
ATOM 390 H MOL 1 15.813 2.663 12.914 1.00 0.00 H
ATOM 391 H MOL 1 16.844 4.847 12.446 1.00 0.00 H
ATOM 392 H MOL 1 13.424 2.289 12.564 1.00 0.00 H
ATOM 393 H MOL 1 15.466 6.740 11.599 1.00 0.00 H
ATOM 394 H MOL 1 12.031 4.163 11.720 1.00 0.00 H
ATOM 395 H MOL 1 13.073 6.373 11.246 1.00 0.00 H
ATOM 396 C MOL 1 20.846 6.837 12.858 1.00 0.00 C
ATOM 397 C MOL 1 20.326 7.849 13.644 1.00 0.00 C
ATOM 398 C MOL 1 20.009 6.238 11.942 1.00 0.00 C
ATOM 399 C MOL 1 18.994 8.236 13.498 1.00 0.00 C
ATOM 400 C MOL 1 18.691 6.623 11.800 1.00 0.00 C
ATOM 401 C MOL 1 18.157 7.636 12.581 1.00 0.00 C
ATOM 402 H MOL 1 21.882 6.561 12.996 1.00 0.00 H
ATOM 403 H MOL 1 20.947 8.339 14.367 1.00 0.00 H
ATOM 404 H MOL 1 20.434 5.450 11.338 1.00 0.00 H
ATOM 405 H MOL 1 18.563 9.036 14.110 1.00 0.00 H
ATOM 406 H MOL 1 18.048 6.128 11.062 1.00 0.00 H
ATOM 407 H MOL 1 17.125 7.911 12.443 1.00 0.00 H
ATOM 408 C MOL 1 15.000 5.597 9.259 1.00 0.00 C
ATOM 409 C MOL 1 15.603 4.523 9.898 1.00 0.00 C
ATOM 410 C MOL 1 13.717 5.456 8.822 1.00 0.00 C
ATOM 411 C MOL 1 14.906 3.344 10.082 1.00 0.00 C
ATOM 412 C MOL 1 13.023 4.277 9.007 1.00 0.00 C
ATOM 413 C MOL 1 13.605 3.195 9.642 1.00 0.00 C
ATOM 414 H MOL 1 15.587 6.520 9.131 1.00 0.00 H
ATOM 415 H MOL 1 16.627 4.583 10.267 1.00 0.00 H
ATOM 416 H MOL 1 13.241 6.299 8.319 1.00 0.00 H
ATOM 417 H MOL 1 15.382 2.492 10.588 1.00 0.00 H
ATOM 418 H MOL 1 11.998 4.202 8.643 1.00 0.00 H
ATOM 419 H MOL 1 13.035 2.276 9.774 1.00 0.00 H
ATOM 420 C MOL 1 18.237 2.416 9.349 1.00 0.00 C
ATOM 421 C MOL 1 19.177 3.275 9.928 1.00 0.00 C
ATOM 422 C MOL 1 18.623 1.232 8.763 1.00 0.00 C
ATOM 423 C MOL 1 20.516 2.962 9.928 1.00 0.00 C
ATOM 424 C MOL 1 19.968 0.919 8.765 1.00 0.00 C
ATOM 425 C MOL 1 20.907 1.757 9.331 1.00 0.00 C
ATOM 426 H MOL 1 17.184 2.666 9.351 1.00 0.00 H
ATOM 427 H MOL 1 18.784 4.182 10.365 1.00 0.00 H
ATOM 428 H MOL 1 17.946 0.530 8.302 1.00 0.00 H
ATOM 429 H MOL 1 21.212 3.634 10.376 1.00 0.00 H
ATOM 430 H MOL 1 20.362 0.000 8.322 1.00 0.00 H
ATOM 431 H MOL 1 21.967 1.501 9.328 1.00 0.00 H
ATOM 432 C MOL 1 3.822 11.271 2.466 1.00 0.00 C
ATOM 433 C MOL 1 4.465 11.273 3.679 1.00 0.00 C
ATOM 434 C MOL 1 2.450 11.271 2.412 1.00 0.00 C
ATOM 435 C MOL 1 3.709 11.275 4.864 1.00 0.00 C
ATOM 436 C MOL 1 1.702 11.273 3.604 1.00 0.00 C
ATOM 437 C MOL 1 2.339 11.275 4.818 1.00 0.00 C
ATOM 438 H MOL 1 4.394 11.270 1.563 1.00 0.00 H
ATOM 439 H MOL 1 5.544 11.274 3.750 1.00 0.00 H
ATOM 440 H MOL 1 1.923 11.269 1.460 1.00 0.00 H
ATOM 441 H MOL 1 4.254 11.277 5.799 1.00 0.00 H
ATOM 442 H MOL 1 0.623 11.272 3.521 1.00 0.00 H
ATOM 443 H MOL 1 1.777 11.276 5.721 1.00 0.00 H
ATOM 444 C MOL 1 1.843 19.650 0.997 1.00 0.00 C
ATOM 445 C MOL 1 3.211 19.853 1.141 1.00 0.00 C
ATOM 446 C MOL 1 1.074 19.635 2.141 1.00 0.00 C
ATOM 447 C MOL 1 3.743 20.028 2.402 1.00 0.00 C
ATOM 448 C MOL 1 1.620 19.812 3.402 1.00 0.00 C
ATOM 449 C MOL 1 2.977 20.013 3.548 1.00 0.00 C
ATOM 450 H MOL 1 1.444 19.515 0.000 1.00 0.00 H
ATOM 451 H MOL 1 3.825 19.867 0.253 1.00 0.00 H
ATOM 452 H MOL 1 0.000 19.476 2.034 1.00 0.00 H
ATOM 453 H MOL 1 4.813 20.185 2.496 1.00 0.00 H
ATOM 454 H MOL 1 1.016 19.799 4.300 1.00 0.00 H
ATOM 455 H MOL 1 3.400 20.150 4.517 1.00 0.00 H
ATOM 456 C MOL 1 2.515 18.800 6.229 1.00 0.00 C
ATOM 457 C MOL 1 3.887 18.674 6.255 1.00 0.00 C
ATOM 458 C MOL 1 1.723 17.690 6.206 1.00 0.00 C
ATOM 459 C MOL 1 4.451 17.398 6.258 1.00 0.00 C
ATOM 460 C MOL 1 2.297 16.414 6.209 1.00 0.00 C
ATOM 461 C MOL 1 3.667 16.265 6.235 1.00 0.00 C
ATOM 462 H MOL 1 2.073 19.787 6.227 1.00 0.00 H
ATOM 463 H MOL 1 4.551 19.528 6.274 1.00 0.00 H
ATOM 464 H MOL 1 0.648 17.770 6.186 1.00 0.00 H
ATOM 465 H MOL 1 5.532 17.329 6.278 1.00 0.00 H
ATOM 466 H MOL 1 1.617 15.572 6.190 1.00 0.00 H
ATOM 467 H MOL 1 4.103 15.279 6.236 1.00 0.00 H
ATOM 468 C MOL 1 8.050 15.033 5.317 1.00 0.00 C
ATOM 469 C MOL 1 9.102 14.565 4.540 1.00 0.00 C
ATOM 470 C MOL 1 7.004 14.218 5.701 1.00 0.00 C
ATOM 471 C MOL 1 9.131 13.251 4.125 1.00 0.00 C
ATOM 472 C MOL 1 7.038 12.911 5.285 1.00 0.00 C
ATOM 473 C MOL 1 8.083 12.436 4.511 1.00 0.00 C
ATOM 474 H MOL 1 8.072 16.068 5.617 1.00 0.00 H
ATOM 475 H MOL 1 9.929 15.191 4.231 1.00 0.00 H
ATOM 476 H MOL 1 6.201 14.636 6.312 1.00 0.00 H
ATOM 477 H MOL 1 9.937 12.845 3.516 1.00 0.00 H
ATOM 478 H MOL 1 6.203 12.271 5.594 1.00 0.00 H
ATOM 479 H MOL 1 8.066 11.397 4.206 1.00 0.00 H
ATOM 480 C MOL 1 8.813 18.506 1.569 1.00 0.00 C
ATOM 481 C MOL 1 7.551 19.051 1.562 1.00 0.00 C
ATOM 482 C MOL 1 9.049 17.223 1.068 1.00 0.00 C
ATOM 483 C MOL 1 6.529 18.282 1.041 1.00 0.00 C
ATOM 484 C MOL 1 8.018 16.462 0.549 1.00 0.00 C
ATOM 485 C MOL 1 6.758 17.013 0.545 1.00 0.00 C
ATOM 486 H MOL 1 9.639 19.081 1.970 1.00 0.00 H
ATOM 487 H MOL 1 7.324 20.037 1.938 1.00 0.00 H
ATOM 488 H MOL 1 10.046 16.798 1.075 1.00 0.00 H
ATOM 489 H MOL 1 5.519 18.710 1.032 1.00 0.00 H
ATOM 490 H MOL 1 8.232 15.473 0.168 1.00 0.00 H
ATOM 491 H MOL 1 5.959 16.413 0.138 1.00 0.00 H
ATOM 492 C MOL 1 3.261 14.507 4.361 1.00 0.00 C
ATOM 493 C MOL 1 3.863 15.732 4.103 1.00 0.00 C
ATOM 494 C MOL 1 1.912 14.302 4.162 1.00 0.00 C
ATOM 495 C MOL 1 3.109 16.787 3.634 1.00 0.00 C
ATOM 496 C MOL 1 1.172 15.351 3.697 1.00 0.00 C
ATOM 497 C MOL 1 1.762 16.564 3.440 1.00 0.00 C
ATOM 498 H MOL 1 3.896 13.689 4.735 1.00 0.00 H
ATOM 499 H MOL 1 4.927 15.873 4.267 1.00 0.00 H
ATOM 500 H MOL 1 1.507 13.315 4.385 1.00 0.00 H
ATOM 501 H MOL 1 3.549 17.766 3.420 1.00 0.00 H
ATOM 502 H MOL 1 0.114 15.189 3.541 1.00 0.00 H
ATOM 503 H MOL 1 1.156 17.399 3.067 1.00 0.00 H
ATOM 504 C MOL 1 8.929 17.863 4.679 1.00 0.00 C
ATOM 505 C MOL 1 8.409 18.875 5.465 1.00 0.00 C
ATOM 506 C MOL 1 8.092 17.264 3.763 1.00 0.00 C
ATOM 507 C MOL 1 7.077 19.262 5.319 1.00 0.00 C
ATOM 508 C MOL 1 6.774 17.649 3.621 1.00 0.00 C
ATOM 509 C MOL 1 6.240 18.662 4.402 1.00 0.00 C
ATOM 510 H MOL 1 9.965 17.587 4.817 1.00 0.00 H
ATOM 511 H MOL 1 9.030 19.365 6.188 1.00 0.00 H
ATOM 512 H MOL 1 8.517 16.476 3.159 1.00 0.00 H
ATOM 513 H MOL 1 6.646 20.062 5.931 1.00 0.00 H
ATOM 514 H MOL 1 6.131 17.154 2.883 1.00 0.00 H
ATOM 515 H MOL 1 5.208 18.937 4.264 1.00 0.00 H
ATOM 516 C MOL 1 3.083 16.623 1.080 1.00 0.00 C
ATOM 517 C MOL 1 3.686 15.549 1.719 1.00 0.00 C
ATOM 518 C MOL 1 1.800 16.482 0.643 1.00 0.00 C
ATOM 519 C MOL 1 2.989 14.370 1.903 1.00 0.00 C
ATOM 520 C MOL 1 1.106 15.303 0.828 1.00 0.00 C
ATOM 521 C MOL 1 1.688 14.221 1.463 1.00 0.00 C
ATOM 522 H MOL 1 3.670 17.546 0.952 1.00 0.00 H
ATOM 523 H MOL 1 4.710 15.609 2.088 1.00 0.00 H
ATOM 524 H MOL 1 1.324 17.325 0.140 1.00 0.00 H
ATOM 525 H MOL 1 3.465 13.518 2.409 1.00 0.00 H
ATOM 526 H MOL 1 0.081 15.228 0.464 1.00 0.00 H
ATOM 527 H MOL 1 1.118 13.302 1.595 1.00 0.00 H
ATOM 528 C MOL 1 6.320 13.442 1.170 1.00 0.00 C
ATOM 529 C MOL 1 7.260 14.301 1.749 1.00 0.00 C
ATOM 530 C MOL 1 6.706 12.258 0.584 1.00 0.00 C
ATOM 531 C MOL 1 8.599 13.988 1.749 1.00 0.00 C
ATOM 532 C MOL 1 8.051 11.945 0.586 1.00 0.00 C
ATOM 533 C MOL 1 8.990 12.783 1.152 1.00 0.00 C
ATOM 534 H MOL 1 5.267 13.692 1.172 1.00 0.00 H
ATOM 535 H MOL 1 6.867 15.208 2.186 1.00 0.00 H
ATOM 536 H MOL 1 6.029 11.556 0.123 1.00 0.00 H
ATOM 537 H MOL 1 9.295 14.660 2.197 1.00 0.00 H
ATOM 538 H MOL 1 8.445 11.026 0.143 1.00 0.00 H
ATOM 539 H MOL 1 10.050 12.527 1.149 1.00 0.00 H
ATOM 540 C MOL 1 3.822 11.271 10.645 1.00 0.00 C
ATOM 541 C MOL 1 4.465 11.273 11.858 1.00 0.00 C
ATOM 542 C MOL 1 2.450 11.271 10.591 1.00 0.00 C
ATOM 543 C MOL 1 3.709 11.275 13.043 1.00 0.00 C
ATOM 544 C MOL 1 1.702 11.273 11.783 1.00 0.00 C
ATOM 545 C MOL 1 2.339 11.275 12.997 1.00 0.00 C
ATOM 546 H MOL 1 4.394 11.270 9.742 1.00 0.00 H
ATOM 547 H MOL 1 5.544 11.274 11.929 1.00 0.00 H
ATOM 548 H MOL 1 1.923 11.269 9.639 1.00 0.00 H
ATOM 549 H MOL 1 4.254 11.277 13.978 1.00 0.00 H
ATOM 550 H MOL 1 0.623 11.272 11.700 1.00 0.00 H
ATOM 551 H MOL 1 1.777 11.276 13.900 1.00 0.00 H
ATOM 552 C MOL 1 1.843 19.650 9.176 1.00 0.00 C
ATOM 553 C MOL 1 3.211 19.853 9.320 1.00 0.00 C
ATOM 554 C MOL 1 1.074 19.635 10.320 1.00 0.00 C
ATOM 555 C MOL 1 3.743 20.028 10.581 1.00 0.00 C
ATOM 556 C MOL 1 1.620 19.812 11.581 1.00 0.00 C
ATOM 557 C MOL 1 2.977 20.013 11.727 1.00 0.00 C
ATOM 558 H MOL 1 1.444 19.515 8.179 1.00 0.00 H
ATOM 559 H MOL 1 3.825 19.867 8.432 1.00 0.00 H
ATOM 560 H MOL 1 0.000 19.476 10.213 1.00 0.00 H
ATOM 561 H MOL 1 4.813 20.185 10.675 1.00 0.00 H
ATOM 562 H MOL 1 1.016 19.799 12.479 1.00 0.00 H
ATOM 563 H MOL 1 3.400 20.150 12.696 1.00 0.00 H
ATOM 564 C MOL 1 2.515 18.800 14.408 1.00 0.00 C
ATOM 565 C MOL 1 3.887 18.674 14.434 1.00 0.00 C
ATOM 566 C MOL 1 1.723 17.690 14.385 1.00 0.00 C
ATOM 567 C MOL 1 4.451 17.398 14.437 1.00 0.00 C
ATOM 568 C MOL 1 2.297 16.414 14.388 1.00 0.00 C
ATOM 569 C MOL 1 3.667 16.265 14.414 1.00 0.00 C
ATOM 570 H MOL 1 2.073 19.787 14.406 1.00 0.00 H
ATOM 571 H MOL 1 4.551 19.528 14.453 1.00 0.00 H
ATOM 572 H MOL 1 0.648 17.770 14.365 1.00 0.00 H
ATOM 573 H MOL 1 5.532 17.329 14.457 1.00 0.00 H
ATOM 574 H MOL 1 1.617 15.572 14.369 1.00 0.00 H
ATOM 575 H MOL 1 4.103 15.279 14.415 1.00 0.00 H
ATOM 576 C MOL 1 8.050 15.033 13.496 1.00 0.00 C
ATOM 577 C MOL 1 9.102 14.565 12.719 1.00 0.00 C
ATOM 578 C MOL 1 7.004 14.218 13.880 1.00 0.00 C
ATOM 579 C MOL 1 9.131 13.251 12.304 1.00 0.00 C
ATOM 580 C MOL 1 7.038 12.911 13.464 1.00 0.00 C
ATOM 581 C MOL 1 8.083 12.436 12.690 1.00 0.00 C
ATOM 582 H MOL 1 8.072 16.068 13.796 1.00 0.00 H
ATOM 583 H MOL 1 9.929 15.191 12.410 1.00 0.00 H
ATOM 584 H MOL 1 6.201 14.636 14.491 1.00 0.00 H
ATOM 585 H MOL 1 9.937 12.845 11.695 1.00 0.00 H
ATOM 586 H MOL 1 6.203 12.271 13.773 1.00 0.00 H
ATOM 587 H MOL 1 8.066 11.397 12.385 1.00 0.00 H
ATOM 588 C MOL 1 8.813 18.506 9.748 1.00 0.00 C
ATOM 589 C MOL 1 7.551 19.051 9.741 1.00 0.00 C
ATOM 590 C MOL 1 9.049 17.223 9.247 1.00 0.00 C
ATOM 591 C MOL 1 6.529 18.282 9.220 1.00 0.00 C
ATOM 592 C MOL 1 8.018 16.462 8.728 1.00 0.00 C
ATOM 593 C MOL 1 6.758 17.013 8.724 1.00 0.00 C
ATOM 594 H MOL 1 9.639 19.081 10.149 1.00 0.00 H
ATOM 595 H MOL 1 7.324 20.037 10.117 1.00 0.00 H
ATOM 596 H MOL 1 10.046 16.798 9.254 1.00 0.00 H
ATOM 597 H MOL 1 5.519 18.710 9.211 1.00 0.00 H
ATOM 598 H MOL 1 8.232 15.473 8.347 1.00 0.00 H
ATOM 599 H MOL 1 5.959 16.413 8.317 1.00 0.00 H
ATOM 600 C MOL 1 3.261 14.507 12.540 1.00 0.00 C
ATOM 601 C MOL 1 3.863 15.732 12.282 1.00 0.00 C
ATOM 602 C MOL 1 1.912 14.302 12.341 1.00 0.00 C
ATOM 603 C MOL 1 3.109 16.787 11.813 1.00 0.00 C
ATOM 604 C MOL 1 1.172 15.351 11.876 1.00 0.00 C
ATOM 605 C MOL 1 1.762 16.564 11.619 1.00 0.00 C
ATOM 606 H MOL 1 3.896 13.689 12.914 1.00 0.00 H
ATOM 607 H MOL 1 4.927 15.873 12.446 1.00 0.00 H
ATOM 608 H MOL 1 1.507 13.315 12.564 1.00 0.00 H
ATOM 609 H MOL 1 3.549 17.766 11.599 1.00 0.00 H
ATOM 610 H MOL 1 0.114 15.189 11.720 1.00 0.00 H
ATOM 611 H MOL 1 1.156 17.399 11.246 1.00 0.00 H
ATOM 612 C MOL 1 8.929 17.863 12.858 1.00 0.00 C
ATOM 613 C MOL 1 8.409 18.875 13.644 1.00 0.00 C
ATOM 614 C MOL 1 8.092 17.264 11.942 1.00 0.00 C
ATOM 615 C MOL 1 7.077 19.262 13.498 1.00 0.00 C
ATOM 616 C MOL 1 6.774 17.649 11.800 1.00 0.00 C
ATOM 617 C MOL 1 6.240 18.662 12.581 1.00 0.00 C
ATOM 618 H MOL 1 9.965 17.587 12.996 1.00 0.00 H
ATOM 619 H MOL 1 9.030 19.365 14.367 1.00 0.00 H
ATOM 620 H MOL 1 8.517 16.476 11.338 1.00 0.00 H
ATOM 621 H MOL 1 6.646 20.062 14.110 1.00 0.00 H
ATOM 622 H MOL 1 6.131 17.154 11.062 1.00 0.00 H
ATOM 623 H MOL 1 5.208 18.937 12.443 1.00 0.00 H
ATOM 624 C MOL 1 3.083 16.623 9.259 1.00 0.00 C
ATOM 625 C MOL 1 3.686 15.549 9.898 1.00 0.00 C
ATOM 626 C MOL 1 1.800 16.482 8.822 1.00 0.00 C
ATOM 627 C MOL 1 2.989 14.370 10.082 1.00 0.00 C
ATOM 628 C MOL 1 1.106 15.303 9.007 1.00 0.00 C
ATOM 629 C MOL 1 1.688 14.221 9.642 1.00 0.00 C
ATOM 630 H MOL 1 3.670 17.546 9.131 1.00 0.00 H
ATOM 631 H MOL 1 4.710 15.609 10.267 1.00 0.00 H
ATOM 632 H MOL 1 1.324 17.325 8.319 1.00 0.00 H
ATOM 633 H MOL 1 3.465 13.518 10.588 1.00 0.00 H
ATOM 634 H MOL 1 0.081 15.228 8.643 1.00 0.00 H
ATOM 635 H MOL 1 1.118 13.302 9.774 1.00 0.00 H
ATOM 636 C MOL 1 6.320 13.442 9.349 1.00 0.00 C
ATOM 637 C MOL 1 7.260 14.301 9.928 1.00 0.00 C
ATOM 638 C MOL 1 6.706 12.258 8.763 1.00 0.00 C
ATOM 639 C MOL 1 8.599 13.988 9.928 1.00 0.00 C
ATOM 640 C MOL 1 8.051 11.945 8.765 1.00 0.00 C
ATOM 641 C MOL 1 8.990 12.783 9.331 1.00 0.00 C
ATOM 642 H MOL 1 5.267 13.692 9.351 1.00 0.00 H
ATOM 643 H MOL 1 6.867 15.208 10.365 1.00 0.00 H
ATOM 644 H MOL 1 6.029 11.556 8.302 1.00 0.00 H
ATOM 645 H MOL 1 9.295 14.660 10.376 1.00 0.00 H
ATOM 646 H MOL 1 8.445 11.026 8.322 1.00 0.00 H
ATOM 647 H MOL 1 10.050 12.527 9.328 1.00 0.00 H
ATOM 648 C MOL 1 15.739 11.271 2.466 1.00 0.00 C
ATOM 649 C MOL 1 16.382 11.273 3.679 1.00 0.00 C
ATOM 650 C MOL 1 14.367 11.271 2.412 1.00 0.00 C
ATOM 651 C MOL 1 15.626 11.275 4.864 1.00 0.00 C
ATOM 652 C MOL 1 13.619 11.273 3.604 1.00 0.00 C
ATOM 653 C MOL 1 14.256 11.275 4.818 1.00 0.00 C
ATOM 654 H MOL 1 16.311 11.270 1.563 1.00 0.00 H
ATOM 655 H MOL 1 17.461 11.274 3.750 1.00 0.00 H
ATOM 656 H MOL 1 13.840 11.269 1.460 1.00 0.00 H
ATOM 657 H MOL 1 16.171 11.277 5.799 1.00 0.00 H
ATOM 658 H MOL 1 12.540 11.272 3.521 1.00 0.00 H
ATOM 659 H MOL 1 13.694 11.276 5.721 1.00 0.00 H
ATOM 660 C MOL 1 13.760 19.650 0.997 1.00 0.00 C
ATOM 661 C MOL 1 15.128 19.853 1.141 1.00 0.00 C
ATOM 662 C MOL 1 12.991 19.635 2.141 1.00 0.00 C
ATOM 663 C MOL 1 15.660 20.028 2.402 1.00 0.00 C
ATOM 664 C MOL 1 13.537 19.812 3.402 1.00 0.00 C
ATOM 665 C MOL 1 14.894 20.013 3.548 1.00 0.00 C
ATOM 666 H MOL 1 13.361 19.515 0.000 1.00 0.00 H
ATOM 667 H MOL 1 15.742 19.867 0.253 1.00 0.00 H
ATOM 668 H MOL 1 11.917 19.476 2.034 1.00 0.00 H
ATOM 669 H MOL 1 16.730 20.185 2.496 1.00 0.00 H
ATOM 670 H MOL 1 12.933 19.799 4.300 1.00 0.00 H
ATOM 671 H MOL 1 15.317 20.150 4.517 1.00 0.00 H
ATOM 672 C MOL 1 14.432 18.800 6.229 1.00 0.00 C
ATOM 673 C MOL 1 15.804 18.674 6.255 1.00 0.00 C
ATOM 674 C MOL 1 13.640 17.690 6.206 1.00 0.00 C
ATOM 675 C MOL 1 16.368 17.398 6.258 1.00 0.00 C
ATOM 676 C MOL 1 14.214 16.414 6.209 1.00 0.00 C
ATOM 677 C MOL 1 15.584 16.265 6.235 1.00 0.00 C
ATOM 678 H MOL 1 13.990 19.787 6.227 1.00 0.00 H
ATOM 679 H MOL 1 16.468 19.528 6.274 1.00 0.00 H
ATOM 680 H MOL 1 12.565 17.770 6.186 1.00 0.00 H
ATOM 681 H MOL 1 17.449 17.329 6.278 1.00 0.00 H
ATOM 682 H MOL 1 13.534 15.572 6.190 1.00 0.00 H
ATOM 683 H MOL 1 16.020 15.279 6.236 1.00 0.00 H
ATOM 684 C MOL 1 19.967 15.033 5.317 1.00 0.00 C
ATOM 685 C MOL 1 21.019 14.565 4.540 1.00 0.00 C
ATOM 686 C MOL 1 18.921 14.218 5.701 1.00 0.00 C
ATOM 687 C MOL 1 21.048 13.251 4.125 1.00 0.00 C
ATOM 688 C MOL 1 18.955 12.911 5.285 1.00 0.00 C
ATOM 689 C MOL 1 20.000 12.436 4.511 1.00 0.00 C
ATOM 690 H MOL 1 19.989 16.068 5.617 1.00 0.00 H
ATOM 691 H MOL 1 21.846 15.191 4.231 1.00 0.00 H
ATOM 692 H MOL 1 18.118 14.636 6.312 1.00 0.00 H
ATOM 693 H MOL 1 21.854 12.845 3.516 1.00 0.00 H
ATOM 694 H MOL 1 18.120 12.271 5.594 1.00 0.00 H
ATOM 695 H MOL 1 19.983 11.397 4.206 1.00 0.00 H
ATOM 696 C MOL 1 20.730 18.506 1.569 1.00 0.00 C
ATOM 697 C MOL 1 19.468 19.051 1.562 1.00 0.00 C
ATOM 698 C MOL 1 20.966 17.223 1.068 1.00 0.00 C
ATOM 699 C MOL 1 18.446 18.282 1.041 1.00 0.00 C
ATOM 700 C MOL 1 19.935 16.462 0.549 1.00 0.00 C
ATOM 701 C MOL 1 18.675 17.013 0.545 1.00 0.00 C
ATOM 702 H MOL 1 21.556 19.081 1.970 1.00 0.00 H
ATOM 703 H MOL 1 19.241 20.037 1.938 1.00 0.00 H
ATOM 704 H MOL 1 21.963 16.798 1.075 1.00 0.00 H
ATOM 705 H MOL 1 17.436 18.710 1.032 1.00 0.00 H
ATOM 706 H MOL 1 20.149 15.473 0.168 1.00 0.00 H
ATOM 707 H MOL 1 17.876 16.413 0.138 1.00 0.00 H
ATOM 708 C MOL 1 15.178 14.507 4.361 1.00 0.00 C
ATOM 709 C MOL 1 15.780 15.732 4.103 1.00 0.00 C
ATOM 710 C MOL 1 13.829 14.302 4.162 1.00 0.00 C
ATOM 711 C MOL 1 15.026 16.787 3.634 1.00 0.00 C
ATOM 712 C MOL 1 13.089 15.351 3.697 1.00 0.00 C
ATOM 713 C MOL 1 13.679 16.564 3.440 1.00 0.00 C
ATOM 714 H MOL 1 15.813 13.689 4.735 1.00 0.00 H
ATOM 715 H MOL 1 16.844 15.873 4.267 1.00 0.00 H
ATOM 716 H MOL 1 13.424 13.315 4.385 1.00 0.00 H
ATOM 717 H MOL 1 15.466 17.766 3.420 1.00 0.00 H
ATOM 718 H MOL 1 12.031 15.189 3.541 1.00 0.00 H
ATOM 719 H MOL 1 13.073 17.399 3.067 1.00 0.00 H
ATOM 720 C MOL 1 20.846 17.863 4.679 1.00 0.00 C
ATOM 721 C MOL 1 20.326 18.875 5.465 1.00 0.00 C
ATOM 722 C MOL 1 20.009 17.264 3.763 1.00 0.00 C
ATOM 723 C MOL 1 18.994 19.262 5.319 1.00 0.00 C
ATOM 724 C MOL 1 18.691 17.649 3.621 1.00 0.00 C
ATOM 725 C MOL 1 18.157 18.662 4.402 1.00 0.00 C
ATOM 726 H MOL 1 21.882 17.587 4.817 1.00 0.00 H
ATOM 727 H MOL 1 20.947 19.365 6.188 1.00 0.00 H
ATOM 728 H MOL 1 20.434 16.476 3.159 1.00 0.00 H
ATOM 729 H MOL 1 18.563 20.062 5.931 1.00 0.00 H
ATOM 730 H MOL 1 18.048 17.154 2.883 1.00 0.00 H
ATOM 731 H MOL 1 17.125 18.937 4.264 1.00 0.00 H
ATOM 732 C MOL 1 15.000 16.623 1.080 1.00 0.00 C
ATOM 733 C MOL 1 15.603 15.549 1.719 1.00 0.00 C
ATOM 734 C MOL 1 13.717 16.482 0.643 1.00 0.00 C
ATOM 735 C MOL 1 14.906 14.370 1.903 1.00 0.00 C
ATOM 736 C MOL 1 13.023 15.303 0.828 1.00 0.00 C
ATOM 737 C MOL 1 13.605 14.221 1.463 1.00 0.00 C
ATOM 738 H MOL 1 15.587 17.546 0.952 1.00 0.00 H
ATOM 739 H MOL 1 16.627 15.609 2.088 1.00 0.00 H
ATOM 740 H MOL 1 13.241 17.325 0.140 1.00 0.00 H
ATOM 741 H MOL 1 15.382 13.518 2.409 1.00 0.00 H
ATOM 742 H MOL 1 11.998 15.228 0.464 1.00 0.00 H
ATOM 743 H MOL 1 13.035 13.302 1.595 1.00 0.00 H
ATOM 744 C MOL 1 18.237 13.442 1.170 1.00 0.00 C
ATOM 745 C MOL 1 19.177 14.301 1.749 1.00 0.00 C
ATOM 746 C MOL 1 18.623 12.258 0.584 1.00 0.00 C
ATOM 747 C MOL 1 20.516 13.988 1.749 1.00 0.00 C
ATOM 748 C MOL 1 19.968 11.945 0.586 1.00 0.00 C
ATOM 749 C MOL 1 20.907 12.783 1.152 1.00 0.00 C
ATOM 750 H MOL 1 17.184 13.692 1.172 1.00 0.00 H
ATOM 751 H MOL 1 18.784 15.208 2.186 1.00 0.00 H
ATOM 752 H MOL 1 17.946 11.556 0.123 1.00 0.00 H
ATOM 753 H MOL 1 21.212 14.660 2.197 1.00 0.00 H
ATOM 754 H MOL 1 20.362 11.026 0.143 1.00 0.00 H
ATOM 755 H MOL 1 21.967 12.527 1.149 1.00 0.00 H
ATOM 756 C MOL 1 15.739 11.271 10.645 1.00 0.00 C
ATOM 757 C MOL 1 16.382 11.273 11.858 1.00 0.00 C
ATOM 758 C MOL 1 14.367 11.271 10.591 1.00 0.00 C
ATOM 759 C MOL 1 15.626 11.275 13.043 1.00 0.00 C
ATOM 760 C MOL 1 13.619 11.273 11.783 1.00 0.00 C
ATOM 761 C MOL 1 14.256 11.275 12.997 1.00 0.00 C
ATOM 762 H MOL 1 16.311 11.270 9.742 1.00 0.00 H
ATOM 763 H MOL 1 17.461 11.274 11.929 1.00 0.00 H
ATOM 764 H MOL 1 13.840 11.269 9.639 1.00 0.00 H
ATOM 765 H MOL 1 16.171 11.277 13.978 1.00 0.00 H
ATOM 766 H MOL 1 12.540 11.272 11.700 1.00 0.00 H
ATOM 767 H MOL 1 13.694 11.276 13.900 1.00 0.00 H
ATOM 768 C MOL 1 13.760 19.650 9.176 1.00 0.00 C
ATOM 769 C MOL 1 15.128 19.853 9.320 1.00 0.00 C
ATOM 770 C MOL 1 12.991 19.635 10.320 1.00 0.00 C
ATOM 771 C MOL 1 15.660 20.028 10.581 1.00 0.00 C
ATOM 772 C MOL 1 13.537 19.812 11.581 1.00 0.00 C
ATOM 773 C MOL 1 14.894 20.013 11.727 1.00 0.00 C
ATOM 774 H MOL 1 13.361 19.515 8.179 1.00 0.00 H
ATOM 775 H MOL 1 15.742 19.867 8.432 1.00 0.00 H
ATOM 776 H MOL 1 11.917 19.476 10.213 1.00 0.00 H
ATOM 777 H MOL 1 16.730 20.185 10.675 1.00 0.00 H
ATOM 778 H MOL 1 12.933 19.799 12.479 1.00 0.00 H
ATOM 779 H MOL 1 15.317 20.150 12.696 1.00 0.00 H
ATOM 780 C MOL 1 14.432 18.800 14.408 1.00 0.00 C
ATOM 781 C MOL 1 15.804 18.674 14.434 1.00 0.00 C
ATOM 782 C MOL 1 13.640 17.690 14.385 1.00 0.00 C
ATOM 783 C MOL 1 16.368 17.398 14.437 1.00 0.00 C
ATOM 784 C MOL 1 14.214 16.414 14.388 1.00 0.00 C
ATOM 785 C MOL 1 15.584 16.265 14.414 1.00 0.00 C
ATOM 786 H MOL 1 13.990 19.787 14.406 1.00 0.00 H
ATOM 787 H MOL 1 16.468 19.528 14.453 1.00 0.00 H
ATOM 788 H MOL 1 12.565 17.770 14.365 1.00 0.00 H
ATOM 789 H MOL 1 17.449 17.329 14.457 1.00 0.00 H
ATOM 790 H MOL 1 13.534 15.572 14.369 1.00 0.00 H
ATOM 791 H MOL 1 16.020 15.279 14.415 1.00 0.00 H
ATOM 792 C MOL 1 19.967 15.033 13.496 1.00 0.00 C
ATOM 793 C MOL 1 21.019 14.565 12.719 1.00 0.00 C
ATOM 794 C MOL 1 18.921 14.218 13.880 1.00 0.00 C
ATOM 795 C MOL 1 21.048 13.251 12.304 1.00 0.00 C
ATOM 796 C MOL 1 18.955 12.911 13.464 1.00 0.00 C
ATOM 797 C MOL 1 20.000 12.436 12.690 1.00 0.00 C
ATOM 798 H MOL 1 19.989 16.068 13.796 1.00 0.00 H
ATOM 799 H MOL 1 21.846 15.191 12.410 1.00 0.00 H
ATOM 800 H MOL 1 18.118 14.636 14.491 1.00 0.00 H
ATOM 801 H MOL 1 21.854 12.845 11.695 1.00 0.00 H
ATOM 802 H MOL 1 18.120 12.271 13.773 1.00 0.00 H
ATOM 803 H MOL 1 19.983 11.397 12.385 1.00 0.00 H
ATOM 804 C MOL 1 20.730 18.506 9.748 1.00 0.00 C
ATOM 805 C MOL 1 19.468 19.051 9.741 1.00 0.00 C
ATOM 806 C MOL 1 20.966 17.223 9.247 1.00 0.00 C
ATOM 807 C MOL 1 18.446 18.282 9.220 1.00 0.00 C
ATOM 808 C MOL 1 19.935 16.462 8.728 1.00 0.00 C
ATOM 809 C MOL 1 18.675 17.013 8.724 1.00 0.00 C
ATOM 810 H MOL 1 21.556 19.081 10.149 1.00 0.00 H
ATOM 811 H MOL 1 19.241 20.037 10.117 1.00 0.00 H
ATOM 812 H MOL 1 21.963 16.798 9.254 1.00 0.00 H
ATOM 813 H MOL 1 17.436 18.710 9.211 1.00 0.00 H
ATOM 814 H MOL 1 20.149 15.473 8.347 1.00 0.00 H
ATOM 815 H MOL 1 17.876 16.413 8.317 1.00 0.00 H
ATOM 816 C MOL 1 15.178 14.507 12.540 1.00 0.00 C
ATOM 817 C MOL 1 15.780 15.732 12.282 1.00 0.00 C
ATOM 818 C MOL 1 13.829 14.302 12.341 1.00 0.00 C
ATOM 819 C MOL 1 15.026 16.787 11.813 1.00 0.00 C
ATOM 820 C MOL 1 13.089 15.351 11.876 1.00 0.00 C
ATOM 821 C MOL 1 13.679 16.564 11.619 1.00 0.00 C
ATOM 822 H MOL 1 15.813 13.689 12.914 1.00 0.00 H
ATOM 823 H MOL 1 16.844 15.873 12.446 1.00 0.00 H
ATOM 824 H MOL 1 13.424 13.315 12.564 1.00 0.00 H
ATOM 825 H MOL 1 15.466 17.766 11.599 1.00 0.00 H
ATOM 826 H MOL 1 12.031 15.189 11.720 1.00 0.00 H
ATOM 827 H MOL 1 13.073 17.399 11.246 1.00 0.00 H
ATOM 828 C MOL 1 20.846 17.863 12.858 1.00 0.00 C
ATOM 829 C MOL 1 20.326 18.875 13.644 1.00 0.00 C
ATOM 830 C MOL 1 20.009 17.264 11.942 1.00 0.00 C
ATOM 831 C MOL 1 18.994 19.262 13.498 1.00 0.00 C
ATOM 832 C MOL 1 18.691 17.649 11.800 1.00 0.00 C
ATOM 833 C MOL 1 18.157 18.662 12.581 1.00 0.00 C
ATOM 834 H MOL 1 21.882 17.587 12.996 1.00 0.00 H
ATOM 835 H MOL 1 20.947 19.365 14.367 1.00 0.00 H
ATOM 836 H MOL 1 20.434 16.476 11.338 1.00 0.00 H
ATOM 837 H MOL 1 18.563 20.062 14.110 1.00 0.00 H
ATOM 838 H MOL 1 18.048 17.154 11.062 1.00 0.00 H
ATOM 839 H MOL 1 17.125 18.937 12.443 1.00 0.00 H
ATOM 840 C MOL 1 15.000 16.623 9.259 1.00 0.00 C
ATOM 841 C MOL 1 15.603 15.549 9.898 1.00 0.00 C
ATOM 842 C MOL 1 13.717 16.482 8.822 1.00 0.00 C
ATOM 843 C MOL 1 14.906 14.370 10.082 1.00 0.00 C
ATOM 844 C MOL 1 13.023 15.303 9.007 1.00 0.00 C
ATOM 845 C MOL 1 13.605 14.221 9.642 1.00 0.00 C
ATOM 846 H MOL 1 15.587 17.546 9.131 1.00 0.00 H
ATOM 847 H MOL 1 16.627 15.609 10.267 1.00 0.00 H
ATOM 848 H MOL 1 13.241 17.325 8.319 1.00 0.00 H
ATOM 849 H MOL 1 15.382 13.518 10.588 1.00 0.00 H
ATOM 850 H MOL 1 11.998 15.228 8.643 1.00 0.00 H
ATOM 851 H MOL 1 13.035 13.302 9.774 1.00 0.00 H
ATOM 852 C MOL 1 18.237 13.442 9.349 1.00 0.00 C
ATOM 853 C MOL 1 19.177 14.301 9.928 1.00 0.00 C
ATOM 854 C MOL 1 18.623 12.258 8.763 1.00 0.00 C
ATOM 855 C MOL 1 20.516 13.988 9.928 1.00 0.00 C
ATOM 856 C MOL 1 19.968 11.945 8.765 1.00 0.00 C
ATOM 857 C MOL 1 20.907 12.783 9.331 1.00 0.00 C
ATOM 858 H MOL 1 17.184 13.692 9.351 1.00 0.00 H
ATOM 859 H MOL 1 18.784 15.208 10.365 1.00 0.00 H
ATOM 860 H MOL 1 17.946 11.556 8.302 1.00 0.00 H
ATOM 861 H MOL 1 21.212 14.660 10.376 1.00 0.00 H
ATOM 862 H MOL 1 20.362 11.026 8.322 1.00 0.00 H
ATOM 863 H MOL 1 21.967 12.527 9.328 1.00 0.00 H
ENDMDL
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