source: data/molecules/portlandite.pdb@ 9cd0d0

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable
Last change on this file since 9cd0d0 was 936a02, checked in by Frederik Heber <heber@…>, 13 years ago

Creating data dir for bondtables, databases, and molecules.

  • Moved .db files from src/Element to data/databases.
  • Added bondtable.dat from VSpeShape (kudos Christian Neuen) to data/bondtables as an initial bond table from geometry optimization of bielemental systems.
  • Added some abitrary molecules to data/molecules.
  • Added src/documentation/data.dox to explain purpose of the folder.
  • Property mode set to 100644
File size: 44.5 KB
RevLine 
[936a02]1HEADER P
2REMARK 1
3REMARK 1 This file was generated by CrystalMaker 1
4REMARK 1 Real-time interactive crystallography for Macintosh
5REMARK 1 http://www.crystalmaker.com
6REMARK 1
7ATOM 1 Ca MOL H 0 3.220 -4.704 -2.115 1.00 0.00 Ca0
8ATOM 2 Ca MOL H 0 4.022 -3.985 -5.542 1.00 0.00 Ca0
9ATOM 3 Ca MOL H 0 4.824 -3.267 -8.970 1.00 0.00 Ca0
10ATOM 4 Ca MOL H 0 5.625 -2.549 -12.398 1.00 0.00 Ca0
11ATOM 5 Ca MOL H 0 5.849 -5.338 0.250 1.00 0.00 Ca0
12ATOM 6 Ca MOL H 0 6.651 -4.621 -3.178 1.00 0.00 Ca0
13ATOM 7 Ca MOL H 0 7.452 -3.902 -6.605 1.00 0.00 Ca0
14ATOM 8 Ca MOL H 0 8.254 -3.184 -10.032 1.00 0.00 Ca0
15ATOM 9 Ca MOL H 0 8.478 -5.974 2.614 1.00 0.00 Ca0
16ATOM 10 Ca MOL H 0 9.280 -5.256 -0.813 1.00 0.00 Ca0
17ATOM 11 Ca MOL H 0 10.082 -4.538 -4.240 1.00 0.00 Ca0
18ATOM 12 Ca MOL H 0 10.883 -3.820 -7.668 1.00 0.00 Ca0
19ATOM 13 Ca MOL H 0 11.107 -6.609 4.978 1.00 0.00 Ca0
20ATOM 14 Ca MOL H 0 11.909 -5.891 1.551 1.00 0.00 Ca0
21ATOM 15 Ca MOL H 0 12.711 -5.173 -1.876 1.00 0.00 Ca0
22ATOM 16 Ca MOL H 0 13.513 -4.454 -5.303 1.00 0.00 Ca0
23ATOM 17 Ca MOL H 0 3.010 -9.490 -3.167 1.00 0.00 Ca0
24ATOM 18 Ca MOL H 0 3.812 -8.771 -6.595 1.00 0.00 Ca0
25ATOM 19 Ca MOL H 0 4.613 -8.053 -10.022 1.00 0.00 Ca0
26ATOM 20 Ca MOL H 0 5.415 -7.335 -13.449 1.00 0.00 Ca0
27ATOM 21 Ca MOL H 0 5.639 -10.125 -0.802 1.00 0.00 Ca0
28ATOM 22 Ca MOL H 0 6.440 -9.407 -4.229 1.00 0.00 Ca0
29ATOM 23 Ca MOL H 0 7.242 -8.689 -7.658 1.00 0.00 Ca0
30ATOM 24 Ca MOL H 0 8.044 -7.970 -11.085 1.00 0.00 Ca0
31ATOM 25 Ca MOL H 0 8.267 -10.760 1.562 1.00 0.00 Ca0
32ATOM 26 Ca MOL H 0 9.069 -10.042 -1.865 1.00 0.00 Ca0
33ATOM 27 Ca MOL H 0 9.871 -9.324 -5.292 1.00 0.00 Ca0
34ATOM 28 Ca MOL H 0 10.672 -8.606 -8.720 1.00 0.00 Ca0
35ATOM 29 Ca MOL H 0 10.897 -11.395 3.927 1.00 0.00 Ca0
36ATOM 30 Ca MOL H 0 11.698 -10.678 0.499 1.00 0.00 Ca0
37ATOM 31 Ca MOL H 0 12.500 -9.959 -2.928 1.00 0.00 Ca0
38ATOM 32 Ca MOL H 0 13.302 -9.241 -6.356 1.00 0.00 Ca0
39ATOM 33 Ca MOL H 0 2.800 -14.276 -4.219 1.00 0.00 Ca0
40ATOM 34 Ca MOL H 0 3.601 -13.558 -7.647 1.00 0.00 Ca0
41ATOM 35 Ca MOL H 0 4.403 -12.839 -11.074 1.00 0.00 Ca0
42ATOM 36 Ca MOL H 0 5.205 -12.122 -14.502 1.00 0.00 Ca0
43ATOM 37 Ca MOL H 0 5.428 -14.911 -1.855 1.00 0.00 Ca0
44ATOM 38 Ca MOL H 0 6.230 -14.192 -5.282 1.00 0.00 Ca0
45ATOM 39 Ca MOL H 0 7.032 -13.475 -8.709 1.00 0.00 Ca0
46ATOM 40 Ca MOL H 0 7.833 -12.756 -12.137 1.00 0.00 Ca0
47ATOM 41 Ca MOL H 0 8.057 -15.547 0.510 1.00 0.00 Ca0
48ATOM 42 Ca MOL H 0 8.859 -14.828 -2.918 1.00 0.00 Ca0
49ATOM 43 Ca MOL H 0 9.661 -14.110 -6.345 1.00 0.00 Ca0
50ATOM 44 Ca MOL H 0 10.463 -13.392 -9.772 1.00 0.00 Ca0
51ATOM 45 Ca MOL H 0 10.686 -16.181 2.875 1.00 0.00 Ca0
52ATOM 46 Ca MOL H 0 11.488 -15.464 -0.553 1.00 0.00 Ca0
53ATOM 47 Ca MOL H 0 12.289 -14.745 -3.980 1.00 0.00 Ca0
54ATOM 48 Ca MOL H 0 13.092 -14.027 -7.408 1.00 0.00 Ca0
55ATOM 49 Ca MOL H 0 2.589 -19.062 -5.271 1.00 0.00 Ca0
56ATOM 50 Ca MOL H 0 3.391 -18.344 -8.699 1.00 0.00 Ca0
57ATOM 51 Ca MOL H 0 4.193 -17.625 -12.126 1.00 0.00 Ca0
58ATOM 52 Ca MOL H 0 4.994 -16.907 -15.554 1.00 0.00 Ca0
59ATOM 53 Ca MOL H 0 5.218 -19.697 -2.906 1.00 0.00 Ca0
60ATOM 54 Ca MOL H 0 6.019 -18.979 -6.334 1.00 0.00 Ca0
61ATOM 55 Ca MOL H 0 6.821 -18.261 -9.761 1.00 0.00 Ca0
62ATOM 56 Ca MOL H 0 7.623 -17.543 -13.189 1.00 0.00 Ca0
63ATOM 57 Ca MOL H 0 7.847 -20.333 -0.542 1.00 0.00 Ca0
64ATOM 58 Ca MOL H 0 8.649 -19.614 -3.969 1.00 0.00 Ca0
65ATOM 59 Ca MOL H 0 9.450 -18.896 -7.397 1.00 0.00 Ca0
66ATOM 60 Ca MOL H 0 10.252 -18.179 -10.825 1.00 0.00 Ca0
67ATOM 61 Ca MOL H 0 10.476 -20.968 1.822 1.00 0.00 Ca0
68ATOM 62 Ca MOL H 0 11.278 -20.250 -1.605 1.00 0.00 Ca0
69ATOM 63 Ca MOL H 0 12.080 -19.532 -5.033 1.00 0.00 Ca0
70ATOM 64 Ca MOL H 0 12.881 -18.813 -8.460 1.00 0.00 Ca0
71ATOM 65 Ca MOL H 0 2.379 -23.848 -6.324 1.00 0.00 Ca0
72ATOM 66 Ca MOL H 0 3.180 -23.130 -9.751 1.00 0.00 Ca0
73ATOM 67 Ca MOL H 0 3.982 -22.412 -13.179 1.00 0.00 Ca0
74ATOM 68 Ca MOL H 0 4.784 -21.693 -16.606 1.00 0.00 Ca0
75ATOM 69 Ca MOL H 0 5.007 -24.483 -3.958 1.00 0.00 Ca0
76ATOM 70 Ca MOL H 0 5.810 -23.765 -7.386 1.00 0.00 Ca0
77ATOM 71 Ca MOL H 0 6.611 -23.047 -10.814 1.00 0.00 Ca0
78ATOM 72 Ca MOL H 0 7.413 -22.329 -14.241 1.00 0.00 Ca0
79ATOM 73 Ca MOL H 0 7.636 -25.119 -1.594 1.00 0.00 Ca0
80ATOM 74 Ca MOL H 0 8.438 -24.401 -5.022 1.00 0.00 Ca0
81ATOM 75 Ca MOL H 0 9.240 -23.682 -8.449 1.00 0.00 Ca0
82ATOM 76 Ca MOL H 0 10.042 -22.964 -11.877 1.00 0.00 Ca0
83ATOM 77 Ca MOL H 0 10.266 -25.754 0.770 1.00 0.00 Ca0
84ATOM 78 Ca MOL H 0 11.067 -25.036 -2.658 1.00 0.00 Ca0
85ATOM 79 Ca MOL H 0 11.869 -24.318 -6.085 1.00 0.00 Ca0
86ATOM 80 Ca MOL H 0 12.671 -23.600 -9.512 1.00 0.00 Ca0
87ATOM 81 H MOL H 0 1.292 -2.440 -2.092 1.00 0.00 H 0
88ATOM 82 H MOL H 0 2.094 -1.721 -5.519 1.00 0.00 H 0
89ATOM 83 H MOL H 0 2.896 -1.004 -8.947 1.00 0.00 H 0
90ATOM 84 H MOL H 0 3.697 -0.286 -12.375 1.00 0.00 H 0
91ATOM 85 H MOL H 0 3.921 -3.076 0.273 1.00 0.00 H 0
92ATOM 86 H MOL H 0 4.722 -2.357 -3.155 1.00 0.00 H 0
93ATOM 87 H MOL H 0 5.525 -1.639 -6.583 1.00 0.00 H 0
94ATOM 88 H MOL H 0 6.327 -0.921 -10.010 1.00 0.00 H 0
95ATOM 89 H MOL H 0 7.128 -0.203 -13.437 1.00 0.00 H 0
96ATOM 90 H MOL H 0 6.550 -3.711 2.637 1.00 0.00 H 0
97ATOM 91 H MOL H 0 7.352 -2.993 -0.790 1.00 0.00 H 0
98ATOM 92 H MOL H 0 8.153 -2.275 -4.218 1.00 0.00 H 0
99ATOM 93 H MOL H 0 8.955 -1.556 -7.645 1.00 0.00 H 0
100ATOM 94 H MOL H 0 9.757 -0.838 -11.073 1.00 0.00 H 0
101ATOM 95 H MOL H 0 9.179 -4.346 5.002 1.00 0.00 H 0
102ATOM 96 H MOL H 0 9.980 -3.628 1.574 1.00 0.00 H 0
103ATOM 97 H MOL H 0 10.782 -2.909 -1.853 1.00 0.00 H 0
104ATOM 98 H MOL H 0 11.584 -2.192 -5.280 1.00 0.00 H 0
105ATOM 99 H MOL H 0 12.385 -1.473 -8.708 1.00 0.00 H 0
106ATOM 100 H MOL H 0 11.808 -4.981 7.366 1.00 0.00 H 0
107ATOM 101 H MOL H 0 12.610 -4.264 3.939 1.00 0.00 H 0
108ATOM 102 H MOL H 0 13.411 -3.545 0.511 1.00 0.00 H 0
109ATOM 103 H MOL H 0 14.213 -2.827 -2.916 1.00 0.00 H 0
110ATOM 104 H MOL H 0 15.015 -2.109 -6.343 1.00 0.00 H 0
111ATOM 105 H MOL H 0 1.718 -7.050 -1.075 1.00 0.00 H 0
112ATOM 106 H MOL H 0 1.082 -7.226 -3.144 1.00 0.00 H 0
113ATOM 107 H MOL H 0 2.520 -6.331 -4.503 1.00 0.00 H 0
114ATOM 108 H MOL H 0 1.883 -6.508 -6.572 1.00 0.00 H 0
115ATOM 109 H MOL H 0 3.321 -5.613 -7.930 1.00 0.00 H 0
116ATOM 110 H MOL H 0 2.685 -5.790 -9.999 1.00 0.00 H 0
117ATOM 111 H MOL H 0 4.123 -4.895 -11.357 1.00 0.00 H 0
118ATOM 112 H MOL H 0 3.487 -5.072 -13.426 1.00 0.00 H 0
119ATOM 113 H MOL H 0 4.924 -4.177 -14.785 1.00 0.00 H 0
120ATOM 114 H MOL H 0 4.347 -7.685 1.289 1.00 0.00 H 0
121ATOM 115 H MOL H 0 3.711 -7.862 -0.780 1.00 0.00 H 0
122ATOM 116 H MOL H 0 5.149 -6.967 -2.138 1.00 0.00 H 0
123ATOM 117 H MOL H 0 4.513 -7.144 -4.207 1.00 0.00 H 0
124ATOM 118 H MOL H 0 5.950 -6.249 -5.566 1.00 0.00 H 0
125ATOM 119 H MOL H 0 5.314 -6.425 -7.635 1.00 0.00 H 0
126ATOM 120 H MOL H 0 6.752 -5.530 -8.993 1.00 0.00 H 0
127ATOM 121 H MOL H 0 6.116 -5.707 -11.062 1.00 0.00 H 0
128ATOM 122 H MOL H 0 7.554 -4.812 -12.420 1.00 0.00 H 0
129ATOM 123 H MOL H 0 6.918 -4.989 -14.489 1.00 0.00 H 0
130ATOM 124 H MOL H 0 6.976 -8.320 3.654 1.00 0.00 H 0
131ATOM 125 H MOL H 0 6.339 -8.497 1.585 1.00 0.00 H 0
132ATOM 126 H MOL H 0 7.778 -7.602 0.226 1.00 0.00 H 0
133ATOM 127 H MOL H 0 7.141 -7.778 -1.843 1.00 0.00 H 0
134ATOM 128 H MOL H 0 8.580 -6.883 -3.201 1.00 0.00 H 0
135ATOM 129 H MOL H 0 7.943 -7.061 -5.270 1.00 0.00 H 0
136ATOM 130 H MOL H 0 9.382 -6.166 -6.628 1.00 0.00 H 0
137ATOM 131 H MOL H 0 8.745 -6.342 -8.698 1.00 0.00 H 0
138ATOM 132 H MOL H 0 10.183 -5.448 -10.056 1.00 0.00 H 0
139ATOM 133 H MOL H 0 9.546 -5.624 -12.125 1.00 0.00 H 0
140ATOM 134 H MOL H 0 9.605 -8.955 6.019 1.00 0.00 H 0
141ATOM 135 H MOL H 0 8.968 -9.133 3.950 1.00 0.00 H 0
142ATOM 136 H MOL H 0 10.406 -8.238 2.591 1.00 0.00 H 0
143ATOM 137 H MOL H 0 9.770 -8.414 0.522 1.00 0.00 H 0
144ATOM 138 H MOL H 0 11.209 -7.519 -0.837 1.00 0.00 H 0
145ATOM 139 H MOL H 0 10.571 -7.696 -2.905 1.00 0.00 H 0
146ATOM 140 H MOL H 0 12.010 -6.801 -4.264 1.00 0.00 H 0
147ATOM 141 H MOL H 0 11.374 -6.978 -6.333 1.00 0.00 H 0
148ATOM 142 H MOL H 0 12.812 -6.083 -7.691 1.00 0.00 H 0
149ATOM 143 H MOL H 0 12.176 -6.260 -9.760 1.00 0.00 H 0
150ATOM 144 H MOL H 0 11.597 -9.767 6.314 1.00 0.00 H 0
151ATOM 145 H MOL H 0 13.036 -8.873 4.956 1.00 0.00 H 0
152ATOM 146 H MOL H 0 12.399 -9.050 2.887 1.00 0.00 H 0
153ATOM 147 H MOL H 0 13.837 -8.155 1.529 1.00 0.00 H 0
154ATOM 148 H MOL H 0 13.201 -8.331 -0.540 1.00 0.00 H 0
155ATOM 149 H MOL H 0 14.639 -7.437 -1.899 1.00 0.00 H 0
156ATOM 150 H MOL H 0 14.002 -7.613 -3.968 1.00 0.00 H 0
157ATOM 151 H MOL H 0 15.441 -6.718 -5.327 1.00 0.00 H 0
158ATOM 152 H MOL H 0 14.804 -6.895 -7.395 1.00 0.00 H 0
159ATOM 153 H MOL H 0 1.508 -11.836 -2.127 1.00 0.00 H 0
160ATOM 154 H MOL H 0 0.871 -12.013 -4.196 1.00 0.00 H 0
161ATOM 155 H MOL H 0 2.310 -11.118 -5.555 1.00 0.00 H 0
162ATOM 156 H MOL H 0 1.673 -11.294 -7.623 1.00 0.00 H 0
163ATOM 157 H MOL H 0 3.111 -10.399 -8.983 1.00 0.00 H 0
164ATOM 158 H MOL H 0 2.474 -10.577 -11.051 1.00 0.00 H 0
165ATOM 159 H MOL H 0 3.913 -9.681 -12.410 1.00 0.00 H 0
166ATOM 160 H MOL H 0 3.277 -9.858 -14.479 1.00 0.00 H 0
167ATOM 161 H MOL H 0 4.715 -8.963 -15.837 1.00 0.00 H 0
168ATOM 162 H MOL H 0 4.136 -12.471 0.237 1.00 0.00 H 0
169ATOM 163 H MOL H 0 3.500 -12.647 -1.832 1.00 0.00 H 0
170ATOM 164 H MOL H 0 4.938 -11.752 -3.190 1.00 0.00 H 0
171ATOM 165 H MOL H 0 4.302 -11.930 -5.259 1.00 0.00 H 0
172ATOM 166 H MOL H 0 5.740 -11.035 -6.617 1.00 0.00 H 0
173ATOM 167 H MOL H 0 5.104 -11.211 -8.686 1.00 0.00 H 0
174ATOM 168 H MOL H 0 6.541 -10.316 -10.045 1.00 0.00 H 0
175ATOM 169 H MOL H 0 5.905 -10.493 -12.114 1.00 0.00 H 0
176ATOM 170 H MOL H 0 7.344 -9.598 -13.473 1.00 0.00 H 0
177ATOM 171 H MOL H 0 6.707 -9.775 -15.541 1.00 0.00 H 0
178ATOM 172 H MOL H 0 6.766 -13.107 2.602 1.00 0.00 H 0
179ATOM 173 H MOL H 0 6.129 -13.283 0.533 1.00 0.00 H 0
180ATOM 174 H MOL H 0 7.567 -12.388 -0.826 1.00 0.00 H 0
181ATOM 175 H MOL H 0 6.931 -12.565 -2.895 1.00 0.00 H 0
182ATOM 176 H MOL H 0 8.369 -11.670 -4.253 1.00 0.00 H 0
183ATOM 177 H MOL H 0 7.733 -11.847 -6.322 1.00 0.00 H 0
184ATOM 178 H MOL H 0 9.171 -10.952 -7.680 1.00 0.00 H 0
185ATOM 179 H MOL H 0 8.534 -11.129 -9.749 1.00 0.00 H 0
186ATOM 180 H MOL H 0 9.973 -10.234 -11.107 1.00 0.00 H 0
187ATOM 181 H MOL H 0 9.336 -10.410 -13.177 1.00 0.00 H 0
188ATOM 182 H MOL H 0 9.395 -13.742 4.966 1.00 0.00 H 0
189ATOM 183 H MOL H 0 8.758 -13.919 2.897 1.00 0.00 H 0
190ATOM 184 H MOL H 0 10.197 -13.024 1.539 1.00 0.00 H 0
191ATOM 185 H MOL H 0 9.560 -13.200 -0.530 1.00 0.00 H 0
192ATOM 186 H MOL H 0 10.998 -12.306 -1.889 1.00 0.00 H 0
193ATOM 187 H MOL H 0 10.361 -12.482 -3.958 1.00 0.00 H 0
194ATOM 188 H MOL H 0 11.800 -11.587 -5.316 1.00 0.00 H 0
195ATOM 189 H MOL H 0 11.163 -11.764 -7.385 1.00 0.00 H 0
196ATOM 190 H MOL H 0 12.602 -10.869 -8.743 1.00 0.00 H 0
197ATOM 191 H MOL H 0 11.965 -11.046 -10.812 1.00 0.00 H 0
198ATOM 192 H MOL H 0 11.386 -14.554 5.262 1.00 0.00 H 0
199ATOM 193 H MOL H 0 12.825 -13.659 3.903 1.00 0.00 H 0
200ATOM 194 H MOL H 0 12.188 -13.836 1.835 1.00 0.00 H 0
201ATOM 195 H MOL H 0 13.627 -12.940 0.476 1.00 0.00 H 0
202ATOM 196 H MOL H 0 12.991 -13.118 -1.593 1.00 0.00 H 0
203ATOM 197 H MOL H 0 14.429 -12.223 -2.951 1.00 0.00 H 0
204ATOM 198 H MOL H 0 13.792 -12.399 -5.021 1.00 0.00 H 0
205ATOM 199 H MOL H 0 15.230 -11.504 -6.379 1.00 0.00 H 0
206ATOM 200 H MOL H 0 14.594 -11.681 -8.448 1.00 0.00 H 0
207ATOM 201 H MOL H 0 1.297 -16.621 -3.180 1.00 0.00 H 0
208ATOM 202 H MOL H 0 0.661 -16.799 -5.249 1.00 0.00 H 0
209ATOM 203 H MOL H 0 2.099 -15.904 -6.607 1.00 0.00 H 0
210ATOM 204 H MOL H 0 1.463 -16.080 -8.676 1.00 0.00 H 0
211ATOM 205 H MOL H 0 2.901 -15.185 -10.034 1.00 0.00 H 0
212ATOM 206 H MOL H 0 2.265 -15.362 -12.103 1.00 0.00 H 0
213ATOM 207 H MOL H 0 3.702 -14.467 -13.462 1.00 0.00 H 0
214ATOM 208 H MOL H 0 3.066 -14.644 -15.531 1.00 0.00 H 0
215ATOM 209 H MOL H 0 4.504 -13.750 -16.889 1.00 0.00 H 0
216ATOM 210 H MOL H 0 3.927 -17.257 -0.815 1.00 0.00 H 0
217ATOM 211 H MOL H 0 3.290 -17.435 -2.883 1.00 0.00 H 0
218ATOM 212 H MOL H 0 4.728 -16.539 -4.243 1.00 0.00 H 0
219ATOM 213 H MOL H 0 4.091 -16.716 -6.311 1.00 0.00 H 0
220ATOM 214 H MOL H 0 5.530 -15.821 -7.670 1.00 0.00 H 0
221ATOM 215 H MOL H 0 4.894 -15.998 -9.739 1.00 0.00 H 0
222ATOM 216 H MOL H 0 6.332 -15.103 -11.097 1.00 0.00 H 0
223ATOM 217 H MOL H 0 5.695 -15.279 -13.166 1.00 0.00 H 0
224ATOM 218 H MOL H 0 7.133 -14.384 -14.525 1.00 0.00 H 0
225ATOM 219 H MOL H 0 6.497 -14.562 -16.594 1.00 0.00 H 0
226ATOM 220 H MOL H 0 6.555 -17.893 1.550 1.00 0.00 H 0
227ATOM 221 H MOL H 0 5.919 -18.069 -0.519 1.00 0.00 H 0
228ATOM 222 H MOL H 0 7.357 -17.175 -1.877 1.00 0.00 H 0
229ATOM 223 H MOL H 0 6.721 -17.351 -3.946 1.00 0.00 H 0
230ATOM 224 H MOL H 0 8.158 -16.456 -5.305 1.00 0.00 H 0
231ATOM 225 H MOL H 0 7.522 -16.633 -7.374 1.00 0.00 H 0
232ATOM 226 H MOL H 0 8.961 -15.738 -8.733 1.00 0.00 H 0
233ATOM 227 H MOL H 0 8.324 -15.915 -10.801 1.00 0.00 H 0
234ATOM 228 H MOL H 0 9.763 -15.020 -12.160 1.00 0.00 H 0
235ATOM 229 H MOL H 0 9.126 -15.196 -14.229 1.00 0.00 H 0
236ATOM 230 H MOL H 0 9.184 -18.528 3.914 1.00 0.00 H 0
237ATOM 231 H MOL H 0 8.547 -18.705 1.845 1.00 0.00 H 0
238ATOM 232 H MOL H 0 9.986 -17.810 0.487 1.00 0.00 H 0
239ATOM 233 H MOL H 0 9.349 -17.987 -1.582 1.00 0.00 H 0
240ATOM 234 H MOL H 0 10.788 -17.092 -2.940 1.00 0.00 H 0
241ATOM 235 H MOL H 0 10.151 -17.268 -5.009 1.00 0.00 H 0
242ATOM 236 H MOL H 0 11.589 -16.373 -6.368 1.00 0.00 H 0
243ATOM 237 H MOL H 0 10.952 -16.550 -8.437 1.00 0.00 H 0
244ATOM 238 H MOL H 0 12.391 -15.655 -9.795 1.00 0.00 H 0
245ATOM 239 H MOL H 0 11.754 -15.832 -11.864 1.00 0.00 H 0
246ATOM 240 H MOL H 0 11.177 -19.340 4.210 1.00 0.00 H 0
247ATOM 241 H MOL H 0 12.614 -18.445 2.851 1.00 0.00 H 0
248ATOM 242 H MOL H 0 11.978 -18.621 0.782 1.00 0.00 H 0
249ATOM 243 H MOL H 0 13.416 -17.727 -0.576 1.00 0.00 H 0
250ATOM 244 H MOL H 0 12.780 -17.904 -2.645 1.00 0.00 H 0
251ATOM 245 H MOL H 0 14.218 -17.009 -4.003 1.00 0.00 H 0
252ATOM 246 H MOL H 0 13.582 -17.185 -6.072 1.00 0.00 H 0
253ATOM 247 H MOL H 0 15.020 -16.291 -7.430 1.00 0.00 H 0
254ATOM 248 H MOL H 0 14.383 -16.467 -9.500 1.00 0.00 H 0
255ATOM 249 H MOL H 0 1.087 -21.408 -4.231 1.00 0.00 H 0
256ATOM 250 H MOL H 0 0.450 -21.585 -6.301 1.00 0.00 H 0
257ATOM 251 H MOL H 0 1.888 -20.690 -7.659 1.00 0.00 H 0
258ATOM 252 H MOL H 0 1.252 -20.867 -9.728 1.00 0.00 H 0
259ATOM 253 H MOL H 0 2.690 -19.972 -11.086 1.00 0.00 H 0
260ATOM 254 H MOL H 0 2.054 -20.148 -13.155 1.00 0.00 H 0
261ATOM 255 H MOL H 0 3.492 -19.253 -14.513 1.00 0.00 H 0
262ATOM 256 H MOL H 0 2.856 -19.431 -16.582 1.00 0.00 H 0
263ATOM 257 H MOL H 0 4.294 -18.535 -17.942 1.00 0.00 H 0
264ATOM 258 H MOL H 0 3.716 -22.044 -1.867 1.00 0.00 H 0
265ATOM 259 H MOL H 0 3.080 -22.220 -3.936 1.00 0.00 H 0
266ATOM 260 H MOL H 0 4.518 -21.325 -5.294 1.00 0.00 H 0
267ATOM 261 H MOL H 0 3.882 -21.502 -7.363 1.00 0.00 H 0
268ATOM 262 H MOL H 0 5.319 -20.608 -8.722 1.00 0.00 H 0
269ATOM 263 H MOL H 0 4.683 -20.784 -10.791 1.00 0.00 H 0
270ATOM 264 H MOL H 0 6.121 -19.889 -12.149 1.00 0.00 H 0
271ATOM 265 H MOL H 0 5.485 -20.065 -14.218 1.00 0.00 H 0
272ATOM 266 H MOL H 0 6.923 -19.171 -15.576 1.00 0.00 H 0
273ATOM 267 H MOL H 0 6.287 -19.348 -17.645 1.00 0.00 H 0
274ATOM 268 H MOL H 0 6.345 -22.678 0.497 1.00 0.00 H 0
275ATOM 269 H MOL H 0 5.708 -22.856 -1.571 1.00 0.00 H 0
276ATOM 270 H MOL H 0 7.147 -21.961 -2.930 1.00 0.00 H 0
277ATOM 271 H MOL H 0 6.510 -22.137 -4.999 1.00 0.00 H 0
278ATOM 272 H MOL H 0 7.949 -21.242 -6.357 1.00 0.00 H 0
279ATOM 273 H MOL H 0 7.312 -21.420 -8.426 1.00 0.00 H 0
280ATOM 274 H MOL H 0 8.750 -20.524 -9.785 1.00 0.00 H 0
281ATOM 275 H MOL H 0 8.113 -20.701 -11.854 1.00 0.00 H 0
282ATOM 276 H MOL H 0 9.552 -19.806 -13.212 1.00 0.00 H 0
283ATOM 277 H MOL H 0 8.915 -19.983 -15.281 1.00 0.00 H 0
284ATOM 278 H MOL H 0 8.974 -23.314 2.863 1.00 0.00 H 0
285ATOM 279 H MOL H 0 8.337 -23.491 0.794 1.00 0.00 H 0
286ATOM 280 H MOL H 0 9.775 -22.596 -0.565 1.00 0.00 H 0
287ATOM 281 H MOL H 0 9.138 -22.773 -2.634 1.00 0.00 H 0
288ATOM 282 H MOL H 0 10.577 -21.878 -3.993 1.00 0.00 H 0
289ATOM 283 H MOL H 0 9.940 -22.054 -6.061 1.00 0.00 H 0
290ATOM 284 H MOL H 0 11.379 -21.160 -7.420 1.00 0.00 H 0
291ATOM 285 H MOL H 0 10.743 -21.336 -9.489 1.00 0.00 H 0
292ATOM 286 H MOL H 0 12.180 -20.441 -10.848 1.00 0.00 H 0
293ATOM 287 H MOL H 0 11.544 -20.618 -12.917 1.00 0.00 H 0
294ATOM 288 H MOL H 0 10.966 -24.126 3.158 1.00 0.00 H 0
295ATOM 289 H MOL H 0 12.404 -23.231 1.800 1.00 0.00 H 0
296ATOM 290 H MOL H 0 11.768 -23.408 -0.269 1.00 0.00 H 0
297ATOM 291 H MOL H 0 13.206 -22.513 -1.628 1.00 0.00 H 0
298ATOM 292 H MOL H 0 12.569 -22.690 -3.697 1.00 0.00 H 0
299ATOM 293 H MOL H 0 14.007 -21.795 -5.055 1.00 0.00 H 0
300ATOM 294 H MOL H 0 13.371 -21.972 -7.124 1.00 0.00 H 0
301ATOM 295 H MOL H 0 14.810 -21.077 -8.483 1.00 0.00 H 0
302ATOM 296 H MOL H 0 14.173 -21.253 -10.551 1.00 0.00 H 0
303ATOM 297 H MOL H 0 0.876 -26.194 -5.283 1.00 0.00 H 0
304ATOM 298 H MOL H 0 1.678 -25.476 -8.712 1.00 0.00 H 0
305ATOM 299 H MOL H 0 2.480 -24.758 -12.139 1.00 0.00 H 0
306ATOM 300 H MOL H 0 3.282 -24.040 -15.566 1.00 0.00 H 0
307ATOM 301 H MOL H 0 4.084 -23.322 -18.993 1.00 0.00 H 0
308ATOM 302 H MOL H 0 3.505 -26.830 -2.919 1.00 0.00 H 0
309ATOM 303 H MOL H 0 4.307 -26.111 -6.346 1.00 0.00 H 0
310ATOM 304 H MOL H 0 5.109 -25.394 -9.773 1.00 0.00 H 0
311ATOM 305 H MOL H 0 5.911 -24.675 -13.202 1.00 0.00 H 0
312ATOM 306 H MOL H 0 6.713 -23.957 -16.629 1.00 0.00 H 0
313ATOM 307 H MOL H 0 6.135 -27.466 -0.554 1.00 0.00 H 0
314ATOM 308 H MOL H 0 6.936 -26.747 -3.982 1.00 0.00 H 0
315ATOM 309 H MOL H 0 7.738 -26.029 -7.409 1.00 0.00 H 0
316ATOM 310 H MOL H 0 8.540 -25.310 -10.836 1.00 0.00 H 0
317ATOM 311 H MOL H 0 9.341 -24.593 -14.264 1.00 0.00 H 0
318ATOM 312 H MOL H 0 8.764 -28.100 1.810 1.00 0.00 H 0
319ATOM 313 H MOL H 0 9.565 -27.382 -1.617 1.00 0.00 H 0
320ATOM 314 H MOL H 0 10.367 -26.664 -5.045 1.00 0.00 H 0
321ATOM 315 H MOL H 0 11.168 -25.946 -8.472 1.00 0.00 H 0
322ATOM 316 H MOL H 0 11.970 -25.227 -11.899 1.00 0.00 H 0
323ATOM 317 H MOL H 0 12.194 -28.018 0.747 1.00 0.00 H 0
324ATOM 318 H MOL H 0 12.996 -27.299 -2.680 1.00 0.00 H 0
325ATOM 319 H MOL H 0 13.797 -26.581 -6.108 1.00 0.00 H 0
326ATOM 320 H MOL H 0 14.599 -25.863 -9.535 1.00 0.00 H 0
327ATOM 321 O MOL H 0 1.253 -3.324 -2.286 1.00 0.00 O 0
328ATOM 322 O MOL H 0 2.055 -2.606 -5.713 1.00 0.00 O 0
329ATOM 323 O MOL H 0 2.857 -1.888 -9.141 1.00 0.00 O 0
330ATOM 324 O MOL H 0 3.658 -1.169 -12.568 1.00 0.00 O 0
331ATOM 325 O MOL H 0 3.882 -3.960 0.078 1.00 0.00 O 0
332ATOM 326 O MOL H 0 4.684 -3.241 -3.349 1.00 0.00 O 0
333ATOM 327 O MOL H 0 5.486 -2.523 -6.776 1.00 0.00 O 0
334ATOM 328 O MOL H 0 6.287 -1.805 -10.204 1.00 0.00 O 0
335ATOM 329 O MOL H 0 7.089 -1.087 -13.631 1.00 0.00 O 0
336ATOM 330 O MOL H 0 6.511 -4.594 2.444 1.00 0.00 O 0
337ATOM 331 O MOL H 0 7.312 -3.877 -0.984 1.00 0.00 O 0
338ATOM 332 O MOL H 0 8.115 -3.158 -4.412 1.00 0.00 O 0
339ATOM 333 O MOL H 0 8.917 -2.440 -7.839 1.00 0.00 O 0
340ATOM 334 O MOL H 0 9.718 -1.721 -11.267 1.00 0.00 O 0
341ATOM 335 O MOL H 0 9.140 -5.230 4.808 1.00 0.00 O 0
342ATOM 336 O MOL H 0 9.942 -4.512 1.380 1.00 0.00 O 0
343ATOM 337 O MOL H 0 10.743 -3.794 -2.047 1.00 0.00 O 0
344ATOM 338 O MOL H 0 11.545 -3.076 -5.475 1.00 0.00 O 0
345ATOM 339 O MOL H 0 12.347 -2.357 -8.902 1.00 0.00 O 0
346ATOM 340 O MOL H 0 11.769 -5.865 7.172 1.00 0.00 O 0
347ATOM 341 O MOL H 0 12.571 -5.148 3.745 1.00 0.00 O 0
348ATOM 342 O MOL H 0 13.372 -4.429 0.317 1.00 0.00 O 0
349ATOM 343 O MOL H 0 14.174 -3.711 -3.110 1.00 0.00 O 0
350ATOM 344 O MOL H 0 14.976 -2.993 -6.538 1.00 0.00 O 0
351ATOM 345 O MOL H 0 1.757 -6.165 -0.881 1.00 0.00 O 0
352ATOM 346 O MOL H 0 1.043 -8.110 -3.338 1.00 0.00 O 0
353ATOM 347 O MOL H 0 2.559 -5.448 -4.308 1.00 0.00 O 0
354ATOM 348 O MOL H 0 1.844 -7.392 -6.766 1.00 0.00 O 0
355ATOM 349 O MOL H 0 3.361 -4.729 -7.735 1.00 0.00 O 0
356ATOM 350 O MOL H 0 2.646 -6.674 -10.193 1.00 0.00 O 0
357ATOM 351 O MOL H 0 4.162 -4.011 -11.163 1.00 0.00 O 0
358ATOM 352 O MOL H 0 3.448 -5.956 -13.621 1.00 0.00 O 0
359ATOM 353 O MOL H 0 4.964 -3.293 -14.590 1.00 0.00 O 0
360ATOM 354 O MOL H 0 4.387 -6.801 1.484 1.00 0.00 O 0
361ATOM 355 O MOL H 0 3.671 -8.746 -0.974 1.00 0.00 O 0
362ATOM 356 O MOL H 0 5.188 -6.082 -1.944 1.00 0.00 O 0
363ATOM 357 O MOL H 0 4.473 -8.027 -4.401 1.00 0.00 O 0
364ATOM 358 O MOL H 0 5.990 -5.365 -5.371 1.00 0.00 O 0
365ATOM 359 O MOL H 0 5.275 -7.309 -7.828 1.00 0.00 O 0
366ATOM 360 O MOL H 0 6.791 -4.646 -8.798 1.00 0.00 O 0
367ATOM 361 O MOL H 0 6.077 -6.591 -11.256 1.00 0.00 O 0
368ATOM 362 O MOL H 0 7.593 -3.928 -12.226 1.00 0.00 O 0
369ATOM 363 O MOL H 0 6.878 -5.873 -14.683 1.00 0.00 O 0
370ATOM 364 O MOL H 0 7.015 -7.437 3.849 1.00 0.00 O 0
371ATOM 365 O MOL H 0 6.301 -9.381 1.391 1.00 0.00 O 0
372ATOM 366 O MOL H 0 7.817 -6.718 0.422 1.00 0.00 O 0
373ATOM 367 O MOL H 0 7.103 -8.663 -2.036 1.00 0.00 O 0
374ATOM 368 O MOL H 0 8.618 -6.000 -3.007 1.00 0.00 O 0
375ATOM 369 O MOL H 0 7.904 -7.945 -5.464 1.00 0.00 O 0
376ATOM 370 O MOL H 0 9.420 -5.282 -6.434 1.00 0.00 O 0
377ATOM 371 O MOL H 0 8.706 -7.226 -8.891 1.00 0.00 O 0
378ATOM 372 O MOL H 0 10.222 -4.564 -9.861 1.00 0.00 O 0
379ATOM 373 O MOL H 0 9.508 -6.508 -12.319 1.00 0.00 O 0
380ATOM 374 O MOL H 0 9.643 -8.071 6.213 1.00 0.00 O 0
381ATOM 375 O MOL H 0 8.929 -10.016 3.756 1.00 0.00 O 0
382ATOM 376 O MOL H 0 10.445 -7.354 2.786 1.00 0.00 O 0
383ATOM 377 O MOL H 0 9.732 -9.298 0.328 1.00 0.00 O 0
384ATOM 378 O MOL H 0 11.247 -6.635 -0.641 1.00 0.00 O 0
385ATOM 379 O MOL H 0 10.534 -8.580 -3.100 1.00 0.00 O 0
386ATOM 380 O MOL H 0 12.048 -5.917 -4.069 1.00 0.00 O 0
387ATOM 381 O MOL H 0 11.335 -7.862 -6.527 1.00 0.00 O 0
388ATOM 382 O MOL H 0 12.851 -5.198 -7.497 1.00 0.00 O 0
389ATOM 383 O MOL H 0 12.137 -7.144 -9.955 1.00 0.00 O 0
390ATOM 384 O MOL H 0 11.559 -10.652 6.120 1.00 0.00 O 0
391ATOM 385 O MOL H 0 13.074 -7.989 5.150 1.00 0.00 O 0
392ATOM 386 O MOL H 0 12.360 -9.934 2.693 1.00 0.00 O 0
393ATOM 387 O MOL H 0 13.876 -7.270 1.723 1.00 0.00 O 0
394ATOM 388 O MOL H 0 13.162 -9.215 -0.735 1.00 0.00 O 0
395ATOM 389 O MOL H 0 14.678 -6.553 -1.705 1.00 0.00 O 0
396ATOM 390 O MOL H 0 13.964 -8.497 -4.162 1.00 0.00 O 0
397ATOM 391 O MOL H 0 15.479 -5.834 -5.132 1.00 0.00 O 0
398ATOM 392 O MOL H 0 14.765 -7.778 -7.590 1.00 0.00 O 0
399ATOM 393 O MOL H 0 1.546 -10.951 -1.933 1.00 0.00 O 0
400ATOM 394 O MOL H 0 0.832 -12.896 -4.390 1.00 0.00 O 0
401ATOM 395 O MOL H 0 2.348 -10.234 -5.360 1.00 0.00 O 0
402ATOM 396 O MOL H 0 1.634 -12.178 -7.818 1.00 0.00 O 0
403ATOM 397 O MOL H 0 3.150 -9.515 -8.787 1.00 0.00 O 0
404ATOM 398 O MOL H 0 2.436 -11.460 -11.245 1.00 0.00 O 0
405ATOM 399 O MOL H 0 3.953 -8.797 -12.215 1.00 0.00 O 0
406ATOM 400 O MOL H 0 3.238 -10.742 -14.673 1.00 0.00 O 0
407ATOM 401 O MOL H 0 4.754 -8.079 -15.643 1.00 0.00 O 0
408ATOM 402 O MOL H 0 4.176 -11.587 0.432 1.00 0.00 O 0
409ATOM 403 O MOL H 0 3.461 -13.532 -2.025 1.00 0.00 O 0
410ATOM 404 O MOL H 0 4.978 -10.869 -2.996 1.00 0.00 O 0
411ATOM 405 O MOL H 0 4.262 -12.814 -5.453 1.00 0.00 O 0
412ATOM 406 O MOL H 0 5.779 -10.151 -6.423 1.00 0.00 O 0
413ATOM 407 O MOL H 0 5.064 -12.095 -8.880 1.00 0.00 O 0
414ATOM 408 O MOL H 0 6.581 -9.433 -9.851 1.00 0.00 O 0
415ATOM 409 O MOL H 0 5.867 -11.377 -12.308 1.00 0.00 O 0
416ATOM 410 O MOL H 0 7.383 -8.714 -13.278 1.00 0.00 O 0
417ATOM 411 O MOL H 0 6.669 -10.659 -15.736 1.00 0.00 O 0
418ATOM 412 O MOL H 0 6.804 -12.223 2.796 1.00 0.00 O 0
419ATOM 413 O MOL H 0 6.090 -14.167 0.339 1.00 0.00 O 0
420ATOM 414 O MOL H 0 7.606 -11.504 -0.631 1.00 0.00 O 0
421ATOM 415 O MOL H 0 6.892 -13.450 -3.089 1.00 0.00 O 0
422ATOM 416 O MOL H 0 8.408 -10.786 -4.058 1.00 0.00 O 0
423ATOM 417 O MOL H 0 7.694 -12.731 -6.516 1.00 0.00 O 0
424ATOM 418 O MOL H 0 9.209 -10.067 -7.486 1.00 0.00 O 0
425ATOM 419 O MOL H 0 8.495 -12.013 -9.944 1.00 0.00 O 0
426ATOM 420 O MOL H 0 10.011 -9.350 -10.913 1.00 0.00 O 0
427ATOM 421 O MOL H 0 9.297 -11.294 -13.371 1.00 0.00 O 0
428ATOM 422 O MOL H 0 9.433 -12.858 5.161 1.00 0.00 O 0
429ATOM 423 O MOL H 0 8.719 -14.803 2.703 1.00 0.00 O 0
430ATOM 424 O MOL H 0 10.235 -12.139 1.733 1.00 0.00 O 0
431ATOM 425 O MOL H 0 9.521 -14.084 -0.724 1.00 0.00 O 0
432ATOM 426 O MOL H 0 11.037 -11.422 -1.694 1.00 0.00 O 0
433ATOM 427 O MOL H 0 10.323 -13.366 -4.152 1.00 0.00 O 0
434ATOM 428 O MOL H 0 11.839 -10.703 -5.121 1.00 0.00 O 0
435ATOM 429 O MOL H 0 11.125 -12.648 -7.579 1.00 0.00 O 0
436ATOM 430 O MOL H 0 12.640 -9.985 -8.549 1.00 0.00 O 0
437ATOM 431 O MOL H 0 11.926 -11.930 -11.007 1.00 0.00 O 0
438ATOM 432 O MOL H 0 11.348 -15.438 5.068 1.00 0.00 O 0
439ATOM 433 O MOL H 0 12.864 -12.775 4.098 1.00 0.00 O 0
440ATOM 434 O MOL H 0 12.150 -14.720 1.640 1.00 0.00 O 0
441ATOM 435 O MOL H 0 13.665 -12.056 0.671 1.00 0.00 O 0
442ATOM 436 O MOL H 0 12.951 -14.002 -1.787 1.00 0.00 O 0
443ATOM 437 O MOL H 0 14.468 -11.339 -2.757 1.00 0.00 O 0
444ATOM 438 O MOL H 0 13.753 -13.283 -5.215 1.00 0.00 O 0
445ATOM 439 O MOL H 0 15.270 -10.620 -6.184 1.00 0.00 O 0
446ATOM 440 O MOL H 0 14.555 -12.566 -8.642 1.00 0.00 O 0
447ATOM 441 O MOL H 0 1.337 -15.738 -2.985 1.00 0.00 O 0
448ATOM 442 O MOL H 0 0.622 -17.683 -5.443 1.00 0.00 O 0
449ATOM 443 O MOL H 0 2.138 -15.020 -6.413 1.00 0.00 O 0
450ATOM 444 O MOL H 0 1.423 -16.964 -8.870 1.00 0.00 O 0
451ATOM 445 O MOL H 0 2.940 -14.302 -9.840 1.00 0.00 O 0
452ATOM 446 O MOL H 0 2.225 -16.247 -12.298 1.00 0.00 O 0
453ATOM 447 O MOL H 0 3.742 -13.583 -13.267 1.00 0.00 O 0
454ATOM 448 O MOL H 0 3.027 -15.528 -15.725 1.00 0.00 O 0
455ATOM 449 O MOL H 0 4.544 -12.866 -16.695 1.00 0.00 O 0
456ATOM 450 O MOL H 0 3.965 -16.373 -0.620 1.00 0.00 O 0
457ATOM 451 O MOL H 0 3.251 -18.318 -3.078 1.00 0.00 O 0
458ATOM 452 O MOL H 0 4.767 -15.655 -4.048 1.00 0.00 O 0
459ATOM 453 O MOL H 0 4.053 -17.600 -6.505 1.00 0.00 O 0
460ATOM 454 O MOL H 0 5.569 -14.937 -7.475 1.00 0.00 O 0
461ATOM 455 O MOL H 0 4.854 -16.882 -9.933 1.00 0.00 O 0
462ATOM 456 O MOL H 0 6.370 -14.219 -10.903 1.00 0.00 O 0
463ATOM 457 O MOL H 0 5.656 -16.163 -13.360 1.00 0.00 O 0
464ATOM 458 O MOL H 0 7.172 -13.500 -14.330 1.00 0.00 O 0
465ATOM 459 O MOL H 0 6.458 -15.446 -16.788 1.00 0.00 O 0
466ATOM 460 O MOL H 0 6.594 -17.008 1.744 1.00 0.00 O 0
467ATOM 461 O MOL H 0 5.879 -18.953 -0.713 1.00 0.00 O 0
468ATOM 462 O MOL H 0 7.396 -16.291 -1.683 1.00 0.00 O 0
469ATOM 463 O MOL H 0 6.681 -18.235 -4.141 1.00 0.00 O 0
470ATOM 464 O MOL H 0 8.197 -15.572 -5.110 1.00 0.00 O 0
471ATOM 465 O MOL H 0 7.484 -17.517 -7.568 1.00 0.00 O 0
472ATOM 466 O MOL H 0 8.999 -14.855 -8.538 1.00 0.00 O 0
473ATOM 467 O MOL H 0 8.286 -16.799 -10.996 1.00 0.00 O 0
474ATOM 468 O MOL H 0 9.801 -14.136 -11.966 1.00 0.00 O 0
475ATOM 469 O MOL H 0 9.087 -16.080 -14.423 1.00 0.00 O 0
476ATOM 470 O MOL H 0 9.223 -17.644 4.109 1.00 0.00 O 0
477ATOM 471 O MOL H 0 8.509 -19.589 1.651 1.00 0.00 O 0
478ATOM 472 O MOL H 0 10.025 -16.925 0.682 1.00 0.00 O 0
479ATOM 473 O MOL H 0 9.310 -18.871 -1.777 1.00 0.00 O 0
480ATOM 474 O MOL H 0 10.826 -16.208 -2.746 1.00 0.00 O 0
481ATOM 475 O MOL H 0 10.112 -18.152 -5.204 1.00 0.00 O 0
482ATOM 476 O MOL H 0 11.628 -15.489 -6.173 1.00 0.00 O 0
483ATOM 477 O MOL H 0 10.914 -17.435 -8.631 1.00 0.00 O 0
484ATOM 478 O MOL H 0 12.430 -14.771 -9.601 1.00 0.00 O 0
485ATOM 479 O MOL H 0 11.716 -16.716 -12.059 1.00 0.00 O 0
486ATOM 480 O MOL H 0 11.138 -20.224 4.016 1.00 0.00 O 0
487ATOM 481 O MOL H 0 12.654 -17.561 3.046 1.00 0.00 O 0
488ATOM 482 O MOL H 0 11.939 -19.506 0.588 1.00 0.00 O 0
489ATOM 483 O MOL H 0 13.456 -16.843 -0.382 1.00 0.00 O 0
490ATOM 484 O MOL H 0 12.741 -18.788 -2.839 1.00 0.00 O 0
491ATOM 485 O MOL H 0 14.257 -16.125 -3.809 1.00 0.00 O 0
492ATOM 486 O MOL H 0 13.543 -18.069 -6.267 1.00 0.00 O 0
493ATOM 487 O MOL H 0 15.059 -15.407 -7.237 1.00 0.00 O 0
494ATOM 488 O MOL H 0 14.344 -17.351 -9.694 1.00 0.00 O 0
495ATOM 489 O MOL H 0 1.126 -20.524 -4.037 1.00 0.00 O 0
496ATOM 490 O MOL H 0 0.411 -22.469 -6.495 1.00 0.00 O 0
497ATOM 491 O MOL H 0 1.928 -19.806 -7.464 1.00 0.00 O 0
498ATOM 492 O MOL H 0 1.213 -21.751 -9.922 1.00 0.00 O 0
499ATOM 493 O MOL H 0 2.729 -19.088 -10.892 1.00 0.00 O 0
500ATOM 494 O MOL H 0 2.015 -21.032 -13.350 1.00 0.00 O 0
501ATOM 495 O MOL H 0 3.531 -18.369 -14.319 1.00 0.00 O 0
502ATOM 496 O MOL H 0 2.817 -20.315 -16.778 1.00 0.00 O 0
503ATOM 497 O MOL H 0 4.333 -17.652 -17.747 1.00 0.00 O 0
504ATOM 498 O MOL H 0 3.755 -21.160 -1.673 1.00 0.00 O 0
505ATOM 499 O MOL H 0 3.040 -23.104 -4.130 1.00 0.00 O 0
506ATOM 500 O MOL H 0 4.557 -20.441 -5.100 1.00 0.00 O 0
507ATOM 501 O MOL H 0 3.842 -22.386 -7.557 1.00 0.00 O 0
508ATOM 502 O MOL H 0 5.358 -19.723 -8.528 1.00 0.00 O 0
509ATOM 503 O MOL H 0 4.644 -21.668 -10.985 1.00 0.00 O 0
510ATOM 504 O MOL H 0 6.160 -19.005 -11.955 1.00 0.00 O 0
511ATOM 505 O MOL H 0 5.445 -20.949 -14.412 1.00 0.00 O 0
512ATOM 506 O MOL H 0 6.962 -18.287 -15.383 1.00 0.00 O 0
513ATOM 507 O MOL H 0 6.247 -20.232 -17.840 1.00 0.00 O 0
514ATOM 508 O MOL H 0 6.384 -21.795 0.693 1.00 0.00 O 0
515ATOM 509 O MOL H 0 5.670 -23.740 -1.766 1.00 0.00 O 0
516ATOM 510 O MOL H 0 7.185 -21.077 -2.736 1.00 0.00 O 0
517ATOM 511 O MOL H 0 6.471 -23.021 -5.193 1.00 0.00 O 0
518ATOM 512 O MOL H 0 7.987 -20.358 -6.163 1.00 0.00 O 0
519ATOM 513 O MOL H 0 7.273 -22.304 -8.621 1.00 0.00 O 0
520ATOM 514 O MOL H 0 8.789 -19.640 -9.590 1.00 0.00 O 0
521ATOM 515 O MOL H 0 8.075 -21.585 -12.048 1.00 0.00 O 0
522ATOM 516 O MOL H 0 9.591 -18.922 -13.018 1.00 0.00 O 0
523ATOM 517 O MOL H 0 8.877 -20.867 -15.475 1.00 0.00 O 0
524ATOM 518 O MOL H 0 9.012 -22.430 3.057 1.00 0.00 O 0
525ATOM 519 O MOL H 0 8.298 -24.375 0.599 1.00 0.00 O 0
526ATOM 520 O MOL H 0 9.814 -21.712 -0.371 1.00 0.00 O 0
527ATOM 521 O MOL H 0 9.101 -23.657 -2.829 1.00 0.00 O 0
528ATOM 522 O MOL H 0 10.616 -20.994 -3.798 1.00 0.00 O 0
529ATOM 523 O MOL H 0 9.902 -22.938 -6.256 1.00 0.00 O 0
530ATOM 524 O MOL H 0 11.418 -20.276 -7.226 1.00 0.00 O 0
531ATOM 525 O MOL H 0 10.704 -22.220 -9.684 1.00 0.00 O 0
532ATOM 526 O MOL H 0 12.220 -19.557 -10.653 1.00 0.00 O 0
533ATOM 527 O MOL H 0 11.505 -21.502 -13.111 1.00 0.00 O 0
534ATOM 528 O MOL H 0 10.927 -25.010 2.964 1.00 0.00 O 0
535ATOM 529 O MOL H 0 12.443 -22.347 1.994 1.00 0.00 O 0
536ATOM 530 O MOL H 0 11.729 -24.293 -0.464 1.00 0.00 O 0
537ATOM 531 O MOL H 0 13.245 -21.629 -1.434 1.00 0.00 O 0
538ATOM 532 O MOL H 0 12.531 -23.574 -3.891 1.00 0.00 O 0
539ATOM 533 O MOL H 0 14.047 -20.911 -4.861 1.00 0.00 O 0
540ATOM 534 O MOL H 0 13.333 -22.856 -7.319 1.00 0.00 O 0
541ATOM 535 O MOL H 0 14.848 -20.193 -8.289 1.00 0.00 O 0
542ATOM 536 O MOL H 0 14.134 -22.137 -10.747 1.00 0.00 O 0
543ATOM 537 O MOL H 0 0.915 -25.310 -5.089 1.00 0.00 O 0
544ATOM 538 O MOL H 0 1.717 -24.593 -8.517 1.00 0.00 O 0
545ATOM 539 O MOL H 0 2.519 -23.874 -11.944 1.00 0.00 O 0
546ATOM 540 O MOL H 0 3.321 -23.156 -15.372 1.00 0.00 O 0
547ATOM 541 O MOL H 0 4.123 -22.437 -18.799 1.00 0.00 O 0
548ATOM 542 O MOL H 0 3.545 -25.946 -2.725 1.00 0.00 O 0
549ATOM 543 O MOL H 0 4.346 -25.227 -6.152 1.00 0.00 O 0
550ATOM 544 O MOL H 0 5.148 -24.509 -9.580 1.00 0.00 O 0
551ATOM 545 O MOL H 0 5.950 -23.791 -13.007 1.00 0.00 O 0
552ATOM 546 O MOL H 0 6.751 -23.073 -16.435 1.00 0.00 O 0
553ATOM 547 O MOL H 0 6.173 -26.581 -0.360 1.00 0.00 O 0
554ATOM 548 O MOL H 0 6.975 -25.863 -3.787 1.00 0.00 O 0
555ATOM 549 O MOL H 0 7.776 -25.145 -7.215 1.00 0.00 O 0
556ATOM 550 O MOL H 0 8.578 -24.426 -10.642 1.00 0.00 O 0
557ATOM 551 O MOL H 0 9.380 -23.709 -14.070 1.00 0.00 O 0
558ATOM 552 O MOL H 0 8.802 -27.216 2.004 1.00 0.00 O 0
559ATOM 553 O MOL H 0 9.604 -26.498 -1.423 1.00 0.00 O 0
560ATOM 554 O MOL H 0 10.406 -25.780 -4.850 1.00 0.00 O 0
561ATOM 555 O MOL H 0 11.208 -25.062 -8.278 1.00 0.00 O 0
562ATOM 556 O MOL H 0 12.009 -24.344 -11.706 1.00 0.00 O 0
563ATOM 557 O MOL H 0 12.232 -27.134 0.941 1.00 0.00 O 0
564ATOM 558 O MOL H 0 13.035 -26.415 -2.486 1.00 0.00 O 0
565ATOM 559 O MOL H 0 13.837 -25.697 -5.914 1.00 0.00 O 0
566ATOM 560 O MOL H 0 14.639 -24.979 -9.341 1.00 0.00 O 0
567TER
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