chemshell_qchem / blob
1 %VERSION VERSION_STAMP = V0001.000 DATE = 03/30/05 05:35:50
2 %FLAG TITLE
3 %FORMAT(20a4)
4 MOL
5 %FLAG POINTERS
6 %FORMAT(10I8)
7 204 14 89 123 193 182 371 327 0 0
8 1165 1 123 182 327 23 57 34 17 0
9 0 0 0 0 0 0 0 0 204 0
10 0
11 %FLAG ATOM_NAME
12 %FORMAT(20a4)
13 C1 C2 C3 C4 C5 C6 O1 C7 C8 C9 C10 C11 C12 O2 C13 C14 C15 C16 C17 C18
14 C19 C20 C21 O3 N1 C22 N2 C23 O4 C24 N3 C25 O5 C26 N4 C27 O6 C28 N5 C29
15 C30 N6 C31 O7 C32 C33 C34 C35 O8 O9 C36 C37 C38 C39 C40 C41 C42 O10 O11 C43
16 C44 C45 C46 C47 C48 N7 O12 C49 O13 H1 H2 H3 H4 H5 H6 H7 C50 H8 O14 O15
17 H9 H10 O16 H11 H12 H13 H14 H15 H16 H17 H18 Cl1 Cl2 H19 H20 H21 H22 H23 H24 H25
18 H26 C51 N8 O17 H27 H28 C52 C53 C54 C55 C56 C57 O18 C58 C59 O19 H29 O20 H30 O21
19 H31 O22 C60 C61 O23 C62 C63 C64 N9 C65 O24 H32 C66 H33 H34 H35 C67 C68 O25 H36
20 N10 C69 C70 O26 C71 H37 N11 C72 C73 O27 C74 O28 H38 H39 H40 H41 H42 H43 H44 H45
21 H46 H47 H48 H49 H50 H51 H52 H53 H54 H55 H56 H57 H58 H59 H60 H61 H62 H63 H64 H65
22 H66 H67 H68 H69 H70 H71 H72 H73 H74 H75 H76 H77 H78 H79 H80 H81 H82 H83 H84 H85
23 H86 H87 H88 H89
24 %FLAG CHARGE
25 %FORMAT(5E16.8)
26 -3.46952592E+00 6.19558200E-01 4.98744351E+00 -4.30046280E-01 -2.93561253E+00
27 -6.88802940E-01 -4.61024190E+00 2.02267530E+00 -2.97387936E+00 -1.52702874E+00
28 -2.16298701E+00 -1.58351787E+00 3.31645860E-01 -4.46264127E+00 1.61085132E+00
29 -9.11115000E-02 -2.13565356E+00 -1.15711605E+00 -1.56894003E+00 -2.36161008E+00
30 3.45312585E+00 -4.59201960E-01 1.17788947E+01 -1.10372471E+01 -9.31523976E+00
31 5.08402170E-01 -9.62137440E+00 1.20121402E+01 -1.16549831E+01 1.80765216E+00
32 -1.00003982E+01 1.20668071E+01 -1.13761819E+01 1.71471843E+00 -1.05124449E+01
33 1.19283176E+01 -1.09989803E+01 1.04049333E+00 -1.02336437E+01 3.79752732E+00
34 -4.92002100E-02 -1.12595592E+01 1.17187611E+01 -1.06418232E+01 1.06782678E+00
35 -1.68009606E+00 -1.14618267E+00 1.18973397E+01 -1.07657348E+01 -3.01943511E+00
36 8.30936880E-01 -2.66592249E+00 3.08321316E+00 -5.03482149E+00 2.93014584E+00
37 -3.62805993E+00 1.68046051E+01 -1.47564185E+01 -1.48420634E+01 -2.34338778E+00
38 -1.15529382E+00 -2.85543441E+00 -1.16987166E+00 -3.13423560E+00 3.15063567E+00
39 -1.40858379E+01 -1.08331574E+01 -3.65903784E+00 -1.12413369E+01 6.00424785E+00
40 6.33407148E+00 6.32496033E+00 7.06296348E+00 7.30167561E+00 7.55314335E+00
41 8.30572434E+00 1.94249718E+00 8.92528254E+00 -9.60132987E+00 -9.13666122E+00
42 7.89025590E+00 7.65154377E+00 -9.18586143E+00 8.23283514E+00 6.01153677E+00
43 8.78861529E+00 2.56387761E+00 2.77343406E+00 2.42356590E+00 2.58574437E+00
44 3.00303504E+00 -1.18444950E+00 -1.71654066E+00 2.82810096E+00 3.05770194E+00
45 2.81170089E+00 3.50414829E+00 2.32880994E+00 2.64587796E+00 2.55294423E+00
46 2.65498911E+00 1.27173432E+01 -1.16422275E+01 -1.30070777E+01 6.09353712E+00
47 5.97873663E+00 -1.81676331E+00 -1.65822930E+00 4.93277661E+00 2.52561078E+00
48 1.61996247E+00 2.16116478E+00 -7.24336425E+00 2.27960973E+00 2.21947614E+00
49 -1.15037380E+01 7.85016684E+00 -1.13871153E+01 8.14354587E+00 -1.07766682E+01
50 7.84287792E+00 -8.25834636E+00 6.27211566E+00 -2.23223175E+00 -7.48025415E+00
51 2.18120931E+00 -1.68556275E+00 1.88418582E+00 -1.48056188E+01 1.60720686E+00
52 -1.12522703E+01 8.07794559E+00 -2.13747579E+00 8.44056936E+00 8.17452378E+00
53 8.16723486E+00 -3.21076926E+00 1.23419638E+01 -1.17916503E+01 6.25936005E+00
54 -1.05124449E+01 6.94269630E-01 1.19665844E+01 -1.21269406E+01 -1.95343056E+00
55 6.81514020E+00 -9.99675378E+00 2.84267880E-01 1.66898046E+01 -1.49750861E+01
56 -1.80582993E+00 -1.60265128E+01 1.70196282E+00 1.02227103E+00 8.45514720E-01
57 1.48329522E+00 9.09292770E-01 1.42498386E+00 6.46891650E-01 9.82181970E-01
58 4.71957570E-01 9.87648660E-01 9.51204060E-01 1.34662797E+00 1.49969529E+00
59 1.16804943E+00 1.29378330E+00 1.76574087E+00 1.86778575E+00 1.65640707E+00
60 2.08463112E+00 2.03907537E+00 1.56529557E+00 1.03867110E+00 1.12431591E+00
61 1.93338603E+00 1.59991794E+00 1.92609711E+00 1.51973982E+00 1.64911815E+00
62 8.74670400E-01 8.74670400E-01 6.45069420E-01 5.63069070E-01 7.56225450E-01
63 7.74447750E-01 1.55618442E+00 6.79691790E-01 1.65640707E+00 9.47559600E-01
64 1.93520826E+00 1.12796037E+00 7.78092210E-01 1.91516373E+00 1.15711605E+00
65 1.68009606E+00 1.43591724E+00 1.09151577E+00 1.56165111E+00 1.08787131E+00
66 1.91334150E+00 1.00951542E+00 1.21360518E+00 2.24863182E+00
67 %FLAG MASS
68 %FORMAT(5E16.8)
69 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01
70 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01
71 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01
72 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01
73 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.40100000E+01
74 1.20100000E+01 1.40100000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01
75 1.40100000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.40100000E+01
76 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.40100000E+01 1.20100000E+01
77 1.20100000E+01 1.40100000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01
78 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.60000000E+01
79 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01
80 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01
81 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01
82 1.40100000E+01 1.60000000E+01 1.20100000E+01 1.60000000E+01 1.00800000E+00
83 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00
84 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.60000000E+01
85 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00
86 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00
87 1.00800000E+00 3.54500000E+01 3.54500000E+01 1.00800000E+00 1.00800000E+00
88 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00
89 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.60000000E+01 1.00800000E+00
90 1.00800000E+00 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01
91 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.20100000E+01
92 1.60000000E+01 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.60000000E+01
93 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01
94 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.40100000E+01 1.20100000E+01
95 1.60000000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00
96 1.00800000E+00 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.00800000E+00
97 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01
98 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01
99 1.20100000E+01 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00
100 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00
101 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00
102 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00
103 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00
104 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00
105 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00
106 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00
107 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00
108 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00
109 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00
110 %FLAG ATOM_TYPE_INDEX
111 %FORMAT(10I8)
112 1 1 1 1 1 1 2 1 1 1
113 1 1 1 2 1 1 1 1 1 1
114 3 3 1 4 5 3 5 1 4 3
115 5 1 4 3 5 1 4 3 5 3
116 3 5 1 4 3 3 3 1 4 2
117 1 1 1 1 1 1 1 4 4 1
118 1 1 1 1 1 5 6 3 6 7
119 7 7 7 7 8 8 3 7 6 6
120 8 8 6 8 7 7 9 9 9 9
121 9 10 10 9 9 9 9 9 9 9
122 9 1 5 4 7 7 3 3 3 3
123 3 3 2 3 3 6 8 6 8 6
124 8 2 3 3 2 3 3 3 5 3
125 6 8 3 7 7 7 3 1 4 7
126 5 3 1 4 3 7 5 3 1 4
127 3 4 11 11 11 12 11 11 11 12
128 11 11 11 12 12 12 12 12 12 12
129 12 13 11 11 11 11 11 13 13 13
130 11 11 11 11 11 11 14 12 12 12
131 12 12 12 14 11 11 12 11 11 11
132 12 11 11 11
133 %FLAG NUMBER_EXCLUDED_ATOMS
134 %FORMAT(10I8)
135 14 13 14 11 10 12 9 9 8 10
136 14 8 4 9 9 8 10 14 8 4
137 13 14 13 5 11 12 10 11 5 14
138 10 9 4 9 8 12 5 13 12 12
139 12 12 14 5 16 17 13 8 2 8
140 16 11 8 9 8 13 4 2 1 10
141 8 8 7 5 5 9 3 9 3 1
142 1 1 1 1 1 1 6 5 2 3
143 1 1 2 1 1 4 1 1 1 1
144 1 1 1 1 1 1 1 1 1 1
145 1 7 5 4 1 1 10 9 13 16
146 16 14 11 12 7 4 2 5 1 5
147 1 11 13 17 13 13 8 16 12 16
148 4 1 9 2 1 1 8 10 6 5
149 12 10 12 5 5 5 10 8 7 3
150 5 1 2 1 1 3 2 1 1 3
151 2 1 1 1 1 1 1 1 2 1
152 1 2 2 1 6 1 1 2 1 1
153 2 1 1 2 1 1 1 2 1 2
154 1 1 1 2 1 1 4 2 1 1
155 1 2 1 1
156 %FLAG NONBONDED_PARM_INDEX
157 %FORMAT(10I8)
158 1 2 4 7 11 16 22 29 37 46
159 56 67 79 92 2 3 5 8 12 17
160 23 30 38 47 57 68 80 93 4 5
161 6 9 13 18 24 31 39 48 58 69
162 81 94 7 8 9 10 14 19 25 32
163 40 49 59 70 82 95 11 12 13 14
164 15 20 26 33 41 50 60 71 83 96
165 16 17 18 19 20 21 27 34 42 51
166 61 72 84 97 22 23 24 25 26 27
167 28 35 43 52 62 73 85 98 29 30
168 31 32 33 34 35 36 44 53 63 74
169 86 99 37 38 39 40 41 42 43 44
170 45 54 64 75 87 100 46 47 48 49
171 50 51 52 53 54 55 65 76 88 101
172 56 57 58 59 60 61 62 63 64 65
173 66 77 89 102 67 68 69 70 71 72
174 73 74 75 76 77 78 90 103 79 80
175 81 82 83 84 85 86 87 88 89 90
176 91 104 92 93 94 95 96 97 98 99
177 100 101 102 103 104 105
178 %FLAG RESIDUE_LABEL
179 %FORMAT(20a4)
180 MOL
181 %FLAG RESIDUE_POINTER
182 %FORMAT(10I8)
183 1
184 %FLAG BOND_FORCE_CONSTANT
185 %FORMAT(5E16.8)
186 4.78400000E+02 3.44300000E+02 3.72400000E+02 3.23500000E+02 3.22800000E+02
187 3.03100000E+02 3.14100000E+02 3.35900000E+02 3.28300000E+02 3.30600000E+02
188 6.48000000E+02 4.78200000E+02 4.10200000E+02 2.93600000E+02 3.38700000E+02
189 3.37300000E+02 3.01500000E+02 4.66100000E+02 3.86100000E+02 3.46500000E+02
190 3.69000000E+02 3.69600000E+02 3.26400000E+02
191 %FLAG BOND_EQUIL_VALUE
192 %FORMAT(5E16.8)
193 1.38700000E+00 1.08700000E+00 1.37300000E+00 1.51300000E+00 1.72900000E+00
194 1.53500000E+00 1.42600000E+00 1.09300000E+00 1.50800000E+00 1.46000000E+00
195 1.21400000E+00 1.34500000E+00 1.00900000E+00 1.49900000E+00 1.09100000E+00
196 1.09200000E+00 1.43900000E+00 1.39500000E+00 1.36200000E+00 1.49000000E+00
197 1.03300000E+00 9.74000000E-01 1.10000000E+00
198 %FLAG ANGLE_FORCE_CONSTANT
199 %FORMAT(5E16.8)
200 6.72000000E+01 6.98000000E+01 6.38000000E+01 4.85000000E+01 6.36000000E+01
201 6.24000000E+01 6.41000000E+01 6.57580000E+01 4.68000000E+01 5.84000000E+01
202 6.25000000E+01 6.72000000E+01 6.38000000E+01 6.59000000E+01 4.64000000E+01
203 4.71000000E+01 6.77000000E+01 6.80000000E+01 6.79000000E+01 6.39000000E+01
204 4.60000000E+01 6.67000000E+01 4.76000000E+01 4.92000000E+01 7.58000000E+01
205 4.98000000E+01 6.37000000E+01 4.64000000E+01 6.58000000E+01 4.74000000E+01
206 6.32000000E+01 6.28000000E+01 4.62000000E+01 6.60000000E+01 4.60000000E+01
207 7.17000000E+01 6.78000000E+01 5.08000000E+01 6.71000000E+01 6.26000000E+01
208 6.72000000E+01 6.98000000E+01 4.89000000E+01 6.98000000E+01 7.91000000E+01
209 4.80000000E+01 4.90000000E+01 5.10000000E+01 4.05000000E+01 4.72000000E+01
210 3.97000000E+01 6.21000000E+01 5.08000000E+01 4.60000000E+01 3.94000000E+01
211 3.90000000E+01 3.92000000E+01
212 %FLAG ANGLE_EQUIL_VALUE
213 %FORMAT(5E16.8)
214 2.09387240E+00 2.08043336E+00 2.10539158E+00 2.09457053E+00 2.07624457E+00
215 2.05250808E+00 1.94133056E+00 1.97466636E+00 1.93644364E+00 2.09265067E+00
216 2.00032271E+00 1.97169930E+00 1.92911325E+00 1.95703853E+00 1.92108473E+00
217 1.88774893E+00 1.90991462E+00 2.14867576E+00 2.00974750E+00 2.11795796E+00
218 2.03819637E+00 1.94709015E+00 1.87902228E+00 2.06751792E+00 2.12982620E+00
219 1.90799476E+00 2.10539158E+00 1.92073567E+00 1.94674108E+00 1.89612651E+00
220 1.93085858E+00 1.93103311E+00 1.92178286E+00 1.90118797E+00 1.95023174E+00
221 1.92405179E+00 1.89228679E+00 1.89507931E+00 2.07257938E+00 2.21674363E+00
222 2.07816443E+00 2.09334880E+00 1.91061275E+00 2.09334880E+00 2.22232869E+00
223 2.11324556E+00 1.88338560E+00 1.91776860E+00 1.88687626E+00 1.91427794E+00
224 2.05687140E+00 1.97937875E+00 1.89926811E+00 1.94761375E+00 1.89106506E+00
225 1.93277844E+00 1.91200902E+00
226 %FLAG DIHEDRAL_FORCE_CONSTANT
227 %FORMAT(5E16.8)
228 3.62500000E+00 9.00000000E-01 0.00000000E+00 3.83333333E-01 0.00000000E+00
229 1.55555556E-01 1.66666667E-01 7.00000000E-02 1.00000000E-01 5.30000000E-01
230 1.50000000E-01 5.00000000E-01 2.50000000E-01 1.60000000E-01 2.50000000E+00
231 8.00000000E-01 8.50000000E-01 8.00000000E-02 2.00000000E+00 1.70000000E+00
232 2.00000000E+00 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.35000000E+00
233 1.00000000E-01 1.17500000E+00 1.44000000E-01 1.00000000E+00 1.00000000E-01
234 3.83000000E-01 1.50000000E-01 1.10000000E+00 1.05000000E+01
235 %FLAG DIHEDRAL_PERIODICITY
236 %FORMAT(5E16.8)
237 2.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00
238 3.00000000E+00 3.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00
239 3.00000000E+00 4.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00
240 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 1.00000000E+00
241 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00
242 3.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00
243 3.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00
244 %FLAG DIHEDRAL_PHASE
245 %FORMAT(5E16.8)
246 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00
247 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
248 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00
249 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00
250 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00
251 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00
252 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00
253 %FLAG SOLTY
254 %FORMAT(5E16.8)
255 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
256 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
257 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
258 0.00000000E+00 0.00000000E+00
259 %FLAG LENNARD_JONES_ACOEF
260 %FORMAT(5E16.8)
261 8.19971662E+05 5.57281136E+05 3.61397723E+05 9.24822270E+05 6.28541240E+05
262 1.04308023E+06 5.74393458E+05 3.70622491E+05 6.47841731E+05 3.79876399E+05
263 8.82619071E+05 5.89818288E+05 9.95480466E+05 6.06829342E+05 9.44293233E+05
264 7.01803794E+05 4.58874091E+05 7.91544157E+05 4.71003287E+05 7.44975864E+05
265 5.81803229E+05 2.27577561E+03 1.03954408E+03 2.56678134E+03 1.02595236E+03
266 2.12601181E+03 1.40467023E+03 1.39982777E-01 1.00000000E+03 1.00000000E+03
267 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03
268 1.00000000E+03 7.62451550E+04 4.68711055E+04 8.59947003E+04 4.77908183E+04
269 7.91627154E+04 6.00750218E+04 8.90987508E+01 1.00000000E+03 5.71629601E+03
270 1.63123475E+06 1.11729277E+06 1.83982239E+06 1.15256113E+06 1.76079018E+06
271 1.40513595E+06 4.83020816E+03 1.00000000E+03 1.54217681E+05 3.24095688E+06
272 8.61541883E+04 5.33379252E+04 9.71708117E+04 5.44261042E+04 8.96776989E+04
273 6.82786631E+04 1.07193646E+02 1.00000000E+03 6.55825601E+03 1.74057868E+05
274 7.51607703E+03 6.01816484E+04 3.63097246E+04 6.78771368E+04 3.69471530E+04
275 6.20665997E+04 4.66922514E+04 5.94667300E+01 1.00000000E+03 4.33325458E+03
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277 2.27401052E+04 1.12780457E+04 2.01791425E+04 1.45985502E+04 9.14716912E+00
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881 441 447 -444 -453 34
882 %FLAG EXCLUDED_ATOMS_LIST
883 %FORMAT(10I8)
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886 15 16 20 34 50 87 109 4 5 6
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893 91 92 10 11 12 13 40 89 90 92
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1001 %FLAG HBOND_ACOEF
1002 %FORMAT(5E16.8)
1004 %FLAG HBOND_BCOEF
1005 %FORMAT(5E16.8)
1007 %FLAG HBCUT
1008 %FORMAT(5E16.8)
1010 %FLAG AMBER_ATOM_TYPE
1011 %FORMAT(20a4)
1012 ca ca ca ca ca ca os ca ca ca ca ca ca os ca ca ca ca ca ca
1013 c3 c3 c o n c3 n c o c3 n c o c3 n c o c3 n c3
1014 c3 n c o c3 c3 c3 c o os ca ca ca ca ca cp c o o cp
1015 ca ca ca ca ca n4 oh c3 oh hn hn hn hn hn ho ho c3 hn oh oh
1016 ho ho oh ho hn hn ha ha ha ha ha cl cl ha ha ha ha ha ha ha
1017 ha c n o hn hn c3 c3 c3 c3 c3 c3 os c3 c3 oh ho oh ho oh
1018 ho os c3 c3 os c3 c3 c3 n4 c3 oh ho c3 hn hn hn c3 c o hn
1019 n c3 c o c3 hn n c3 c o c3 o hc hc hc h1 hc hc hc h1
1020 hc hc hc h1 h1 h1 h1 h1 h1 h1 h1 hx hc hc hc hc hc hx hx hx
1021 hc hc hc hc hc hc h2 h1 h1 h1 h1 h1 h1 h2 hc hc h1 hc hc hc
1022 h1 hc hc hc
1023 %FLAG TREE_CHAIN_CLASSIFICATION
1024 %FORMAT(20a4)
1025 BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
1026 BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
1027 BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
1028 BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
1029 BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
1030 BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
1031 BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
1032 BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
1033 BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
1034 BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
1035 BLA BLA BLA BLA
1036 %FLAG JOIN_ARRAY
1037 %FORMAT(10I8)
1038 0 0 0 0 0 0 0 0 0 0
1039 0 0 0 0 0 0 0 0 0 0
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1057 0 0 0 0 0 0 0 0 0 0
1058 0 0 0 0
1059 %FLAG IROTAT
1060 %FORMAT(10I8)
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1062 0 0 0 0 0 0 0 0 0 0
1063 0 0 0 0 0 0 0 0 0 0
1064 0 0 0 0 0 0 0 0 0 0
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1079 0 0 0 0 0 0 0 0 0 0
1080 0 0 0 0 0 0 0 0 0 0
1081 0 0 0 0
1082 %FLAG RADII
1083 %FORMAT(5E16.8)
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1085 1.70000000E+00 1.50000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00
1086 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00
1087 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00
1088 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00
1089 1.70000000E+00 1.55000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00
1090 1.55000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00 1.55000000E+00
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1093 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.50000000E+00
1094 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00
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1096 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00
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1099 8.00000000E-01 1.70000000E+00 1.30000000E+00 1.50000000E+00 1.50000000E+00
1100 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 1.30000000E+00
1101 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00
1102 1.30000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00
1103 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00
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1107 1.50000000E+00 8.00000000E-01 1.50000000E+00 8.00000000E-01 1.50000000E+00
1108 8.00000000E-01 1.50000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00
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1110 1.50000000E+00 8.00000000E-01 1.70000000E+00 1.30000000E+00 1.30000000E+00
1111 1.30000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.30000000E+00
1112 1.55000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00
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1120 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00
1121 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00
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1123 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00
1124 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00
1125 %FLAG SCREEN
1126 %FORMAT(5E16.8)
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1128 7.20000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01
1129 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01
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1161 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
1162 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
1163 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
1164 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
1165 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
1166 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
1167 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
