| blob | 20e5b31d9562f4c368c3b9ece318ed5892712e5b |
1 [ atomtypes ]
2 ; full atom descriptions are available in ffoplsaa.atp
3 ; name bond_type mass charge ptype sigma epsilon
4 opls_001 C 6 12.01100 0.500 A 3.75000e-01 4.39320e-01 ; SIG
5 opls_002 O 8 15.99940 -0.500 A 2.96000e-01 8.78640e-01 ; SIG
6 opls_003 N 7 14.00670 -0.570 A 3.25000e-01 7.11280e-01 ; SIG
7 opls_004 H 1 1.00800 0.370 A 0.00000e+00 0.00000e+00
8 opls_005 C2 6 14.02700 0.200 A 3.80000e-01 4.93712e-01 ; SIG
9 opls_006 CH 6 13.01900 0.200 A 3.80000e-01 3.34720e-01 ; SIG
10 opls_007 C3 6 15.03500 0.000 A 3.91000e-01 6.69440e-01 ; SIG
11 opls_008 CH 6 13.01900 0.000 A 3.85000e-01 3.34720e-01 ; SIG
12 opls_009 C2 7 14.02700 0.000 A 3.90500e-01 4.93712e-01 ; SIG
13 opls_010 C3 6 15.03500 0.000 A 3.90500e-01 7.32200e-01 ; SIG
14 opls_011 CD 6 12.01100 0.000 A 3.75000e-01 4.60240e-01 ; SIG
15 opls_012 N 7 14.00670 -0.850 A 3.25000e-01 7.11280e-01 ; SIG
16 opls_013 H 1 1.00800 0.425 A 0.00000e+00 0.00000e+00
17 opls_014 CH 6 13.01900 0.285 A 3.80000e-01 3.34720e-01 ; SIG
18 opls_015 C2 6 14.02700 0.285 A 3.80000e-01 4.93712e-01 ; SIG
19 opls_016 C2 6 14.02700 -0.100 A 3.90500e-01 4.93712e-01 ; SIG
20 opls_017 C 6 12.01100 0.700 A 3.75000e-01 4.39320e-01 ; SIG
21 opls_018 O2 8 15.99940 -0.800 A 2.96000e-01 8.78640e-01 ; SIG
22 opls_019 C2 6 14.02700 0.310 A 3.90500e-01 4.93712e-01 ; SIG
23 opls_020 N3 7 14.00670 -0.300 A 3.25000e-01 7.11280e-01 ; SIG
24 opls_021 H3 1 1.00800 0.330 A 0.00000e+00 0.00000e+00
25 opls_022 C2 6 14.02700 0.265 A 3.90500e-01 4.93712e-01 ; SIG
26 opls_023 OH 8 15.99940 -0.700 A 3.07000e-01 7.11280e-01 ; SIG
27 opls_024 HO 1 1.00800 0.435 A 0.00000e+00 0.00000e+00
28 opls_025 CH 6 13.01900 0.265 A 3.85000e-01 3.34720e-01 ; SIG
29 opls_026 C 6 12.01100 0.265 A 3.75000e-01 4.60240e-01 ; SIG
30 opls_027 C2 6 14.02700 0.310 A 3.80000e-01 4.93712e-01 ; SIG
31 opls_028 C2 6 14.02700 0.100 A 3.80000e-01 4.93712e-01 ; SIG
32 opls_029 CH 6 13.01900 0.310 A 3.80000e-01 3.34720e-01 ; SIG
33 opls_030 CH 6 13.01900 0.100 A 3.80000e-01 3.34720e-01 ; SIG
34 opls_031 C2 6 14.02700 0.180 A 3.90500e-01 4.93712e-01 ; SIG
35 opls_032 SH 16 32.06000 -0.450 A 3.55000e-01 1.04600e+00 ; SIG
36 opls_033 HS 1 1.00800 0.270 A 0.00000e+00 0.00000e+00
37 opls_034 C2 6 14.02700 0.235 A 3.80000e-01 4.93712e-01 ; SIG
38 opls_035 S 16 32.06000 -0.470 A 3.55000e-01 1.04600e+00 ; SIG
39 opls_036 C3 6 15.03500 0.235 A 3.80000e-01 7.11280e-01 ; SIG
40 opls_037 C2 6 14.02700 0.300 A 3.80000e-01 4.93712e-01 ; SIG
41 opls_038 S 16 32.06000 -0.300 A 3.55000e-01 1.04600e+00 ; SIG
42 opls_039 C3 6 15.03500 0.200 A 3.80000e-01 7.11280e-01 ; SIG
43 opls_040 NA 7 14.00670 -0.570 A 3.25000e-01 7.11280e-01 ; SIG
44 opls_041 H 1 1.00800 0.420 A 0.00000e+00 0.00000e+00
45 opls_042 NB 7 14.00670 -0.490 A 3.25000e-01 7.11280e-01 ; SIG
46 opls_043 CP 6 12.01100 0.410 A 3.75000e-01 6.06680e-01 ; SIG
47 opls_044 CF 6 12.01100 0.100 A 3.75000e-01 6.06680e-01 ; SIG
48 opls_045 CC 6 12.01100 0.130 A 3.75000e-01 6.06680e-01 ; SIG
49 opls_046 NA 7 14.00670 -0.540 A 3.25000e-01 7.11280e-01 ; SIG
50 opls_047 H 1 1.00800 0.460 A 0.00000e+00 0.00000e+00
51 opls_048 CP 6 12.01100 0.500 A 3.75000e-01 6.06680e-01 ; SIG
52 opls_049 CG 6 12.01100 0.330 A 3.75000e-01 6.06680e-01 ; SIG
53 opls_050 CB 6 12.01100 -0.055 A 3.75000e-01 6.06680e-01 ; SIG
54 opls_051 N2 7 14.00670 -0.800 A 3.25000e-01 7.11280e-01 ; SIG
55 opls_052 H3 1 1.00800 0.460 A 0.00000e+00 0.00000e+00
56 opls_053 CA 6 12.01100 0.640 A 2.25000e-01 2.09200e-01 ; SIG
57 opls_054 N2 7 14.00670 -0.700 A 3.25000e-01 7.11280e-01 ; SIG
58 opls_055 H3 1 1.00800 0.440 A 0.00000e+00 0.00000e+00
59 opls_056 C2 6 14.02700 0.310 A 3.90500e-01 4.93712e-01 ; SIG
60 opls_057 C2 6 14.02700 0.070 A 3.90500e-01 4.93712e-01 ; SIG
61 opls_058 C 6 12.01100 0.550 A 3.75000e-01 4.39320e-01 ; SIG
62 opls_059 O 8 15.99940 -0.450 A 2.96000e-01 8.78640e-01 ; SIG
63 opls_060 CH 6 13.01900 0.250 A 3.80000e-01 3.34720e-01 ; SIG
64 opls_061 C2 6 14.02700 0.250 A 3.80000e-01 4.93712e-01 ; SIG
65 opls_062 OS 8 15.99940 -0.400 A 3.00000e-01 7.11280e-01 ; SIG
66 opls_063 C3 6 15.03500 0.250 A 3.80000e-01 7.11280e-01 ; SIG
67 opls_064 CT 6 12.01100 0.200 A 3.80000e-01 2.09200e-01 ; SIG
68 opls_065 C3 6 15.03500 0.000 A 3.96000e-01 6.06680e-01 ; SIG
69 opls_066 C4 6 16.04300 0.000 A 3.73000e-01 1.23010e+00 ; SIG
70 opls_067 C3 6 15.03500 0.000 A 3.77500e-01 8.66088e-01 ; SIG
71 opls_068 C3 6 15.03500 0.000 A 3.90500e-01 7.32200e-01 ; SIG
72 opls_069 C3 6 15.03500 0.000 A 3.91000e-01 6.69440e-01 ; SIG
73 opls_070 C3 6 15.03500 0.000 A 3.96000e-01 6.06680e-01 ; SIG
74 opls_071 C2 6 14.02700 0.000 A 3.90500e-01 4.93712e-01 ; SIG
75 opls_072 C9 6 14.02700 0.000 A 3.85000e-01 5.85760e-01 ; SIG
76 opls_073 CH 6 13.01900 0.000 A 3.85000e-01 3.34720e-01 ; SIG
77 opls_074 C8 6 13.01900 0.000 A 3.80000e-01 4.81160e-01 ; SIG
78 opls_075 CD 6 13.01900 0.000 A 3.75000e-01 4.60240e-01 ; SIG
79 opls_076 CT 6 12.01100 0.000 A 3.80000e-01 2.09200e-01 ; SIG
80 opls_077 C7 6 12.01100 0.000 A 3.75000e-01 4.39320e-01 ; SIG
81 opls_078 OH 8 15.99940 -0.700 A 3.07000e-01 7.11280e-01 ; SIG
82 opls_079 HO 1 1.00800 0.435 A 0.00000e+00 0.00000e+00
83 opls_080 C3 6 15.03500 0.265 A 3.77500e-01 8.66088e-01 ; SIG
84 opls_081 C2 6 14.02700 0.265 A 3.90500e-01 4.93712e-01 ; SIG
85 opls_082 SH 16 32.06000 -0.470 A 3.70000e-01 1.04600e+00 ; SIG
86 opls_083 SH 16 32.06000 -0.450 A 3.55000e-01 1.04600e+00 ; SIG
87 opls_084 S 16 32.06000 -0.470 A 3.55000e-01 1.04600e+00 ; SIG
88 opls_085 S 16 32.06000 -0.300 A 3.55000e-01 1.04600e+00 ; SIG
89 opls_086 HS 1 1.00800 0.235 A 0.00000e+00 0.00000e+00
90 opls_087 HS 1 1.00800 0.270 A 0.00000e+00 0.00000e+00
91 opls_088 C3 6 15.03500 0.180 A 3.77500e-01 8.66088e-01 ; SIG
92 opls_089 C2 6 14.02700 0.180 A 3.90500e-01 4.93712e-01 ; SIG
93 opls_090 C3 6 15.03500 0.235 A 3.80000e-01 7.11280e-01 ; SIG
94 opls_091 C2 6 14.02700 0.235 A 3.80000e-01 4.93712e-01 ; SIG
95 opls_092 C3 6 15.03500 0.300 A 3.80000e-01 7.11280e-01 ; SIG
96 opls_093 C2 6 14.02700 0.300 A 3.80000e-01 4.93712e-01 ; SIG
97 opls_094 N 7 14.00670 -0.430 A 3.20000e-01 7.11280e-01 ; SIG
98 opls_095 C 6 12.01100 0.280 A 3.65000e-01 6.27600e-01 ; SIG
99 opls_096 C3 6 15.03500 0.150 A 3.77500e-01 8.66088e-01 ; SIG
100 opls_097 Ar 18 39.94800 0.000 A 3.40100e-01 9.78638e-01 ; SIG
101 opls_098 Kr 36 83.79800 0.000 A 3.93500e-01 1.81167e+00 ; SIG
102 opls_099 Xe 54 131.29300 0.000 A 0.00000e+00 0.00000e+00
103 opls_101 N3 7 14.00670 -0.400 A 3.25000e-01 7.11280e-01 ; SIG
104 opls_102 N3 7 14.00670 -0.300 A 3.25000e-01 7.11280e-01 ; SIG
105 opls_103 N3 7 14.00670 0.000 A 3.25000e-01 7.11280e-01 ; SIG
106 opls_104 H3 1 1.00800 0.350 A 0.00000e+00 0.00000e+00
107 opls_105 H3 1 1.00800 0.330 A 0.00000e+00 0.00000e+00
108 opls_106 C3 6 15.03500 0.310 A 3.77500e-01 8.66088e-01 ; SIG
109 opls_107 C3 6 15.03500 0.250 A 3.96000e-01 6.06680e-01 ; SIG
110 opls_108 OS 8 15.99940 -0.500 A 3.00000e-01 7.11280e-01 ; SIG
111 opls_109 C3 6 15.03500 0.250 A 3.80000e-01 7.11280e-01 ; SIG
112 opls_110 C2 6 14.02700 0.250 A 3.80000e-01 4.93712e-01 ; SIG
113 #ifdef HEAVY_H
114 opls_111 OW 8 9.95140 -0.834 A 3.15061e-01 6.36386e-01
115 opls_112 HW 1 4.03200 0.417 A 0.00000e+00 0.00000e+00
116 opls_113 OW 8 9.95140 0.000 A 3.15365e-01 6.48520e-01
117 opls_114 HW 1 4.03200 0.520 A 0.00000e+00 0.00000e+00
118 opls_115 MW 0 0.00000 -1.040 D 0.00000e+00 0.00000e+00
119 opls_116 OW 8 9.95140 -0.820 A 3.16557e-01 6.50194e-01
120 opls_117 HW 1 4.03200 0.410 A 0.00000e+00 0.00000e+00
121 #else
122 opls_111 OW 8 15.99940 -0.834 A 3.15061e-01 6.36386e-01
123 opls_112 HW 1 1.00800 0.417 A 0.00000e+00 0.00000e+00
124 opls_113 OW 8 15.99940 0.000 A 3.15365e-01 6.48520e-01
125 opls_114 HW 1 1.00800 0.520 A 0.00000e+00 0.00000e+00
126 opls_115 MW 0 0.00000 -1.040 D 0.00000e+00 0.00000e+00
127 opls_116 OW 8 15.99940 -0.820 A 3.16557e-01 6.50194e-01
128 opls_117 HW 1 1.00800 0.410 A 0.00000e+00 0.00000e+00
129 #endif
130 opls_118 OW 8 15.99940 0.000 A 3.12000e-01 6.69440e-01
131 opls_118e OW 8 15.99940 0.000 A 3.09700e-01 7.44752e-01 ; J. Chem. Phys. 120 (2004) 6085-6093
132 opls_119 HW 1 1.00800 0.000 A 0.00000e+00 0.00000e+00
133 opls_120 OL 0 0.00000 0.000 D 0.00000e+00 0.00000e+00
134 opls_122 CT 6 12.01100 0.248 A 3.80000e-01 2.09200e-01
135 opls_123 Cl 17 35.45300 -0.062 A 3.47000e-01 1.11295e+00
136 opls_124 S 16 32.06000 0.139 A 3.56000e-01 1.65268e+00
137 opls_125 O2 8 15.99940 -0.459 A 2.93000e-01 1.17152e+00
138 opls_126 C3 6 15.03500 0.160 A 3.81000e-01 6.69440e-01
139 opls_127 NT 7 14.00670 -1.020 A 3.42000e-01 7.11280e-01
140 opls_128 H 1 1.00800 0.340 A 0.00000e+00 0.00000e+00
141 opls_129 Ne 10 20.17970 0.000 A 2.78000e-01 2.88696e-01
142 opls_130 He 2 4.00260 0.000 A 2.55600e-01 8.36800e-02
143 opls_131 C 6 12.01100 0.500 A 3.80000e-01 4.81160e-01
144 opls_132 C3 6 15.03500 0.285 A 3.80000e-01 7.11280e-01
145 opls_135 CT 6 12.01100 -0.180 A 3.50000e-01 2.76144e-01
146 opls_136 CT 6 12.01100 -0.120 A 3.50000e-01 2.76144e-01
147 opls_137 CT 6 12.01100 -0.060 A 3.50000e-01 2.76144e-01
148 opls_138 CT 6 12.01100 -0.240 A 3.50000e-01 2.76144e-01
149 opls_139 CT 6 12.01100 0.000 A 3.50000e-01 2.76144e-01
150 opls_140 HC 1 1.00800 0.060 A 2.50000e-01 1.25520e-01
151 opls_141 CM 6 12.01100 0.000 A 3.55000e-01 3.17984e-01
152 opls_142 CM 6 12.01100 -0.115 A 3.55000e-01 3.17984e-01
153 opls_143 CM 6 12.01100 -0.230 A 3.55000e-01 3.17984e-01
154 opls_144 HC 1 1.00800 0.115 A 2.42000e-01 1.25520e-01
155 opls_145 CA 6 12.01100 -0.115 A 3.55000e-01 2.92880e-01
156 opls_145B C! 6 12.01100 -0.115 A 3.55000e-01 2.92880e-01
157 opls_146 HA 1 1.00800 0.115 A 2.42000e-01 1.25520e-01
158 opls_147 CA 6 12.01100 0.000 A 3.55000e-01 2.92880e-01
159 opls_148 CT 6 12.01100 -0.065 A 3.50000e-01 2.76144e-01
160 opls_149 CT 6 12.01100 -0.005 A 3.50000e-01 2.76144e-01
161 opls_150 C= 6 12.01100 -0.115 A 3.55000e-01 3.17984e-01
162 opls_151 Cl 17 35.45300 -0.200 A 3.40000e-01 1.25520e+00
163 opls_152 CT 6 12.01100 -0.006 A 3.50000e-01 2.76144e-01
164 opls_153 HC 1 1.00800 0.103 A 2.50000e-01 1.25520e-01
165 opls_154 OH 8 15.99940 -0.683 A 3.12000e-01 7.11280e-01
166 opls_155 HO 1 1.00800 0.418 A 0.00000e+00 0.00000e+00
167 opls_156 HC 1 1.00800 0.040 A 2.50000e-01 1.25520e-01
168 opls_157 CT 6 12.01100 0.145 A 3.50000e-01 2.76144e-01
169 opls_158 CT 6 12.01100 0.205 A 3.50000e-01 2.76144e-01
170 opls_159 CT 6 12.01100 0.265 A 3.50000e-01 2.76144e-01
171 opls_160 CT_4 6 12.01100 0.126 A 3.50000e-01 2.76144e-01
172 opls_161 CT 6 12.01100 0.532 A 3.25000e-01 2.59408e-01
173 opls_162 OH 8 15.99940 -0.635 A 3.07000e-01 7.11280e-01
174 opls_163 HO 1 1.00800 0.429 A 0.00000e+00 0.00000e+00
175 opls_164 F 9 18.99840 -0.206 A 2.94000e-01 2.55224e-01
176 opls_165 HC 1 1.00800 0.083 A 2.50000e-01 1.25520e-01
177 opls_166 CA 6 12.01100 0.150 A 3.55000e-01 2.92880e-01
178 opls_167 OH 8 15.99940 -0.585 A 3.07000e-01 7.11280e-01
179 opls_168 HO 1 1.00800 0.435 A 0.00000e+00 0.00000e+00
180 opls_169 OH 8 15.99940 -0.700 A 3.07000e-01 7.11280e-01
181 opls_170 HO 1 1.00800 0.435 A 0.00000e+00 0.00000e+00
182 opls_171 OH 8 15.99940 -0.730 A 3.07000e-01 7.11280e-01
183 opls_172 HO 1 1.00800 0.465 A 0.00000e+00 0.00000e+00
184 opls_173 CT 6 12.01100 0.145 A 3.50000e-01 2.76144e-01
185 opls_174 CT 6 12.01100 0.205 A 3.50000e-01 2.76144e-01
186 opls_175 CT 6 12.01100 0.265 A 3.50000e-01 2.76144e-01
187 opls_176 HC 1 1.00800 0.060 A 2.50000e-01 1.25520e-01
188 opls_178 C= 6 12.01100 0.000 A 3.55000e-01 3.17984e-01
189 opls_179 OS 8 15.99940 -0.285 A 2.90000e-01 5.85760e-01
190 opls_180 OS 8 15.99940 -0.400 A 2.90000e-01 5.85760e-01
191 opls_181 CT 6 12.01100 0.110 A 3.50000e-01 2.76144e-01
192 opls_182 CT 6 12.01100 0.140 A 3.50000e-01 2.76144e-01
193 opls_183 CT 6 12.01100 0.170 A 3.50000e-01 2.76144e-01
194 opls_184 CT 6 12.01100 0.200 A 3.50000e-01 2.76144e-01
195 opls_185 HC 1 1.00800 0.030 A 2.50000e-01 1.25520e-01
196 opls_186 OS 8 15.99940 -0.400 A 2.90000e-01 5.85760e-01
197 opls_187 OH 8 15.99940 -0.700 A 3.07000e-01 7.11280e-01
198 opls_188 HO 1 1.00800 0.435 A 0.00000e+00 0.00000e+00
199 opls_189 CO 6 12.01100 0.200 A 3.50000e-01 2.76144e-01
200 opls_190 HC 1 1.00800 0.100 A 2.50000e-01 1.25520e-01
201 opls_191 CO 6 12.01100 0.265 A 3.50000e-01 2.76144e-01
202 opls_192 HC 1 1.00800 0.100 A 2.50000e-01 1.25520e-01
203 opls_193 CO 6 12.01100 0.300 A 3.50000e-01 2.76144e-01
204 opls_194 HC 1 1.00800 0.100 A 2.50000e-01 1.25520e-01
205 opls_195 CO 6 12.01100 0.365 A 3.50000e-01 2.76144e-01
206 opls_196 HC 1 1.00800 0.100 A 2.50000e-01 1.25520e-01
207 opls_197 CO 6 12.01100 0.400 A 3.50000e-01 2.76144e-01
208 opls_198 CO 6 12.01100 0.465 A 3.50000e-01 2.76144e-01
209 opls_199 CA 6 12.01100 0.085 A 3.55000e-01 2.92880e-01
210 opls_200 SH 16 32.06000 -0.335 A 3.60000e-01 1.77820e+00
211 opls_201 SH 16 32.06000 -0.470 A 3.70000e-01 1.04600e+00
212 opls_202 S 16 32.06000 -0.335 A 3.60000e-01 1.48532e+00
213 opls_203 S 16 32.06000 -0.217 A 3.55000e-01 1.04600e+00
214 opls_204 HS 1 1.00800 0.155 A 0.00000e+00 0.00000e+00
215 opls_205 HS 1 1.00800 0.235 A 0.00000e+00 0.00000e+00
216 opls_206 CT 6 12.01100 0.060 A 3.50000e-01 2.76144e-01
217 opls_207 CT 6 12.01100 0.120 A 3.50000e-01 2.76144e-01
218 opls_208 CT 6 12.01100 0.180 A 3.50000e-01 2.76144e-01
219 opls_209 CT 6 12.01100 -0.013 A 3.50000e-01 2.76144e-01
220 opls_210 CT 6 12.01100 0.048 A 3.50000e-01 2.76144e-01
221 opls_211 CT 6 12.01100 0.107 A 3.50000e-01 2.76144e-01
222 opls_212 CT 6 12.01100 0.168 A 3.50000e-01 2.76144e-01
223 opls_213 CT 6 12.01100 0.037 A 3.50000e-01 2.76144e-01
224 opls_214 CT 6 12.01100 0.098 A 3.50000e-01 2.76144e-01
225 opls_215 CT 6 12.01100 0.158 A 3.50000e-01 2.76144e-01
226 opls_216 CT 6 12.01100 0.217 A 3.50000e-01 2.76144e-01
227 opls_217 CT 6 12.01100 0.000 A 3.50000e-01 2.76144e-01
228 opls_218 CT 6 12.01100 0.200 A 3.50000e-01 2.76144e-01
229 opls_219 CT 6 12.01100 0.260 A 3.50000e-01 2.76144e-01
230 opls_220 CT 6 12.01100 0.320 A 3.50000e-01 2.76144e-01
231 opls_221 CA 6 12.01100 -0.055 A 3.55000e-01 2.92880e-01
232 opls_222 S 16 32.06000 -0.320 A 3.55000e-01 1.04600e+00
233 opls_223 CT 6 12.01100 0.080 A 3.50000e-01 2.76144e-01
234 opls_223B CT_2 6 12.01100 0.080 A 3.50000e-01 2.76144e-01
235 opls_224 CT 6 12.01100 0.140 A 3.50000e-01 2.76144e-01
236 opls_224B CT_2 6 12.01100 0.140 A 3.50000e-01 2.76144e-01
237 opls_225 CT 6 12.01100 0.200 A 3.50000e-01 2.76144e-01
238 opls_225B CT_2 6 12.01100 0.200 A 3.50000e-01 2.76144e-01
239 opls_226 Cl 17 35.45300 -0.120 A 3.40000e-01 1.25520e+00
240 opls_227 CM 6 12.01100 0.005 A 3.55000e-01 3.17984e-01
241 opls_228 CA 6 12.01100 0.102 A 3.55000e-01 2.92880e-01
242 opls_229 CT 6 12.01100 0.140 A 3.50000e-01 2.76144e-01
243 opls_230 CT 6 12.01100 0.200 A 3.50000e-01 2.76144e-01
244 opls_231 C 6 12.01100 0.700 A 3.75000e-01 4.39320e-01
245 opls_232 C_2 6 12.01100 0.565 A 3.75000e-01 4.39320e-01
246 opls_233 C_2 6 12.01100 0.585 A 3.75000e-01 4.39320e-01
247 opls_234 C 6 12.01100 0.615 A 3.75000e-01 4.39320e-01
248 opls_235 C 6 12.01100 0.500 A 3.75000e-01 4.39320e-01
249 opls_236 O 8 15.99940 -0.500 A 2.96000e-01 8.78640e-01
250 opls_237 N 7 14.00670 -0.760 A 3.25000e-01 7.11280e-01
251 opls_238 N 7 14.00670 -0.500 A 3.25000e-01 7.11280e-01
252 opls_239 N 7 14.00670 -0.140 A 3.25000e-01 7.11280e-01
253 opls_240 H 1 1.00800 0.380 A 0.00000e+00 0.00000e+00
254 opls_241 H 1 1.00800 0.300 A 0.00000e+00 0.00000e+00
255 opls_242 CT 6 12.01100 0.020 A 3.50000e-01 2.76144e-01
256 opls_243 CT 6 12.01100 -0.110 A 3.50000e-01 2.76144e-01
257 opls_244 CT 6 12.01100 0.080 A 3.50000e-01 2.76144e-01
258 opls_245 CT_3 6 12.01100 -0.050 A 3.50000e-01 2.76144e-01
259 opls_246 CT_2 6 12.01100 0.010 A 3.50000e-01 2.76144e-01
260 opls_247 C 6 12.01100 0.142 A 3.75000e-01 4.39320e-01
261 opls_248 O 8 15.99940 -0.390 A 2.96000e-01 8.78640e-01
262 opls_249 N 7 14.00670 -0.542 A 3.25000e-01 7.11280e-01
263 opls_250 H 1 1.00800 0.333 A 0.00000e+00 0.00000e+00
264 opls_251 N 7 14.00670 -0.490 A 3.25000e-01 7.11280e-01
265 opls_252 C 6 12.01100 0.420 A 3.75000e-01 4.39320e-01
266 opls_253 O 8 15.99940 -0.420 A 2.96000e-01 8.78640e-01
267 opls_254 H 1 1.00800 0.370 A 0.00000e+00 0.00000e+00
268 opls_255 HC 1 1.00800 0.060 A 2.50000e-01 8.36800e-02
269 opls_256 CT 6 12.01100 -0.120 A 3.50000e-01 2.76144e-01
270 opls_257 CT 6 12.01100 -0.060 A 3.50000e-01 2.76144e-01
271 opls_258 CT 6 12.01100 0.000 A 3.50000e-01 2.76144e-01
272 opls_259 CT 6 12.01100 0.060 A 3.50000e-01 2.76144e-01
273 opls_260 CA 6 12.01100 0.035 A 3.55000e-01 2.92880e-01
274 opls_261 CZ 6 12.01100 0.395 A 3.65000e-01 6.27600e-01
275 opls_262 NZ 7 14.00670 -0.430 A 3.20000e-01 7.11280e-01
276 opls_263 CA 6 12.01100 0.180 A 3.55000e-01 2.92880e-01
277 opls_264 Cl 17 35.45300 -0.180 A 3.40000e-01 1.25520e+00
278 opls_265 N 7 14.00670 -0.385 A 3.25000e-01 7.11280e-01
279 opls_266 CA 6 12.01100 0.085 A 3.55000e-01 2.92880e-01
280 opls_267 C 6 12.01100 0.520 A 3.75000e-01 4.39320e-01
281 opls_268 OH 8 15.99940 -0.530 A 3.00000e-01 7.11280e-01
282 opls_269 O_3 8 15.99940 -0.440 A 2.96000e-01 8.78640e-01
283 opls_270 HO 1 1.00800 0.450 A 0.00000e+00 0.00000e+00
284 opls_271 C_3 6 12.01100 0.700 A 3.75000e-01 4.39320e-01
285 opls_272 O2 8 15.99940 -0.800 A 2.96000e-01 8.78640e-01
286 opls_273 CT 6 12.01100 -0.280 A 3.50000e-01 2.76144e-01
287 opls_274 CT 6 12.01100 -0.220 A 3.50000e-01 2.76144e-01
288 opls_275 CT 6 12.01100 -0.160 A 3.50000e-01 2.76144e-01
289 opls_276 CT 6 12.01100 -0.100 A 3.50000e-01 2.76144e-01
290 opls_277 C_2 6 12.01100 0.450 A 3.75000e-01 4.39320e-01
291 opls_278 O_2 8 15.99940 -0.450 A 2.96000e-01 8.78640e-01
292 opls_279 HC 1 1.00800 0.000 A 2.42000e-01 6.27600e-02
293 opls_280 C_2 6 12.01100 0.470 A 3.75000e-01 4.39320e-01
294 opls_281 O_2 8 15.99940 -0.470 A 2.96000e-01 8.78640e-01
295 opls_282 HC 1 1.00800 0.060 A 2.42000e-01 6.27600e-02
296 opls_283 CT_2 6 12.01100 0.040 A 3.50000e-01 2.76144e-01
297 opls_284 CT_2 6 12.01100 -0.020 A 3.50000e-01 2.76144e-01
298 opls_285 CT_2 6 12.01100 -0.090 A 3.50000e-01 2.76144e-01
299 opls_286 N3 7 14.00670 -0.400 A 3.25000e-01 7.11280e-01
300 opls_287 N3 7 14.00670 -0.300 A 3.25000e-01 7.11280e-01
301 opls_288 N3 7 14.00670 0.000 A 3.25000e-01 7.11280e-01
302 opls_289 H3 1 1.00800 0.350 A 0.00000e+00 0.00000e+00
303 opls_290 H3 1 1.00800 0.330 A 0.00000e+00 0.00000e+00
304 opls_291 CT 6 12.01100 0.130 A 3.50000e-01 2.76144e-01
305 opls_292 CT 6 12.01100 0.190 A 3.50000e-01 2.76144e-01
306 opls_292B CT_2 6 12.01100 0.190 A 3.50000e-01 2.76144e-01
307 opls_293 CT 6 12.01100 0.250 A 3.50000e-01 2.76144e-01
308 opls_293B CT_2 6 12.01100 0.250 A 3.50000e-01 2.76144e-01
309 opls_294 CT 6 12.01100 0.310 A 3.50000e-01 2.76144e-01
310 opls_295 CT_2 6 12.01100 0.120 A 3.50000e-01 2.76144e-01
311 opls_296 CT_3 6 12.01100 0.170 A 3.50000e-01 2.76144e-01
312 opls_297 CT 6 12.01100 0.110 A 3.50000e-01 2.76144e-01
313 opls_298 CT_2 6 12.01100 0.090 A 3.50000e-01 2.76144e-01
314 opls_299 CT_2 6 12.01100 0.150 A 3.50000e-01 2.76144e-01
315 opls_300 N2 7 14.00670 -0.800 A 3.25000e-01 7.11280e-01
316 opls_301 H3 1 1.00800 0.460 A 0.00000e+00 0.00000e+00
317 opls_302 CA 6 12.01100 0.640 A 2.25000e-01 2.09200e-01
318 opls_303 N2 7 14.00670 -0.700 A 3.25000e-01 7.11280e-01
319 opls_304 H3 1 1.00800 0.440 A 0.00000e+00 0.00000e+00
320 opls_305 CT 6 12.01100 0.200 A 3.50000e-01 2.76144e-01
321 opls_306 CT 6 12.01100 -0.110 A 3.50000e-01 2.76144e-01
322 opls_307 CT 6 12.01100 0.190 A 3.50000e-01 2.76144e-01
323 opls_308 CT 6 12.01100 -0.050 A 3.50000e-01 2.76144e-01
324 opls_309 N3 7 14.00670 -0.200 A 3.25000e-01 7.11280e-01
325 opls_310 H3 1 1.00800 0.310 A 0.00000e+00 0.00000e+00
326 opls_311 NC 7 14.00670 -0.460 A 3.25000e-01 7.11280e-01
327 opls_312 CA 6 12.01100 0.360 A 3.50000e-01 3.34720e-01
328 opls_313 N2 7 14.00670 -0.850 A 3.25000e-01 7.11280e-01
329 opls_314 H 1 1.00800 0.370 A 0.00000e+00 0.00000e+00
330 opls_315 CA 6 12.01100 -0.150 A 3.50000e-01 3.34720e-01
331 opls_316 HA 1 1.00800 0.100 A 2.50000e-01 2.09200e-01
332 opls_317 CA 6 12.01100 -0.040 A 3.50000e-01 3.34720e-01
333 opls_318 HA 1 1.00800 0.100 A 2.50000e-01 2.09200e-01
334 opls_319 NA 7 14.00670 -0.600 A 3.25000e-01 7.11280e-01
335 opls_319B N* 7 14.00670 -0.600 A 3.25000e-01 7.11280e-01
336 opls_320 C 6 12.01100 0.500 A 3.75000e-01 4.39320e-01
337 opls_321 NA 7 14.00670 -0.510 A 3.25000e-01 7.11280e-01
338 opls_322 C 6 12.01100 0.450 A 3.75000e-01 4.39320e-01
339 opls_323 CM 6 12.01100 -0.070 A 3.50000e-01 3.34720e-01
340 opls_324 CM 6 12.01100 0.080 A 3.50000e-01 3.34720e-01
341 opls_325 H 1 1.00800 0.410 A 0.00000e+00 0.00000e+00
342 opls_326 O 8 15.99940 -0.400 A 2.96000e-01 8.78640e-01
343 opls_327 H 1 1.00800 0.360 A 0.00000e+00 0.00000e+00
344 opls_328 O 8 15.99940 -0.420 A 2.96000e-01 8.78640e-01
345 opls_329 HC 1 1.00800 0.100 A 2.50000e-01 2.09200e-01
346 opls_330 HC 1 1.00800 0.100 A 2.50000e-01 2.09200e-01
347 opls_331 CT 6 12.01100 -0.140 A 3.50000e-01 3.34720e-01
348 opls_332 HC 1 1.00800 0.080 A 2.50000e-01 2.09200e-01
349 opls_333 NA 7 14.00670 -0.560 A 3.25000e-01 7.11280e-01
350 opls_333B N* 7 14.00670 -0.560 A 3.25000e-01 7.11280e-01
351 opls_334 C 6 12.01100 0.550 A 3.75000e-01 4.39320e-01
352 opls_335 NC 7 14.00670 -0.540 A 3.25000e-01 7.11280e-01
353 opls_336 CA 6 12.01100 0.460 A 3.50000e-01 3.34720e-01
354 opls_337 CM 6 12.01100 -0.060 A 3.50000e-01 3.34720e-01
355 opls_338 CM 6 12.01100 0.100 A 3.50000e-01 3.34720e-01
356 opls_339 H 1 1.00800 0.380 A 0.00000e+00 0.00000e+00
357 opls_340 O 8 15.99940 -0.480 A 2.96000e-01 8.78640e-01
358 opls_341 N2 7 14.00670 -0.790 A 3.25000e-01 7.11280e-01
359 opls_342 H 1 1.00800 0.385 A 0.00000e+00 0.00000e+00
360 opls_343 H 1 1.00800 0.355 A 0.00000e+00 0.00000e+00
361 opls_344 HC 1 1.00800 0.100 A 2.50000e-01 2.09200e-01
362 opls_345 H4 1 1.00800 0.100 A 2.50000e-01 2.09200e-01
363 opls_346 NC 7 14.00670 -0.530 A 3.25000e-01 7.11280e-01
364 opls_347 CQ 6 12.01100 0.220 A 3.50000e-01 3.34720e-01
365 opls_348 NC 7 14.00670 -0.550 A 3.25000e-01 7.11280e-01
366 opls_349 CB 6 12.01100 0.380 A 3.50000e-01 3.34720e-01
367 opls_350 CB 6 12.01100 0.150 A 3.50000e-01 3.34720e-01
368 opls_351 CA 6 12.01100 0.440 A 3.50000e-01 3.34720e-01
369 opls_352 NB 7 14.00670 -0.490 A 3.25000e-01 7.11280e-01
370 opls_353 CK 6 12.01100 0.200 A 3.50000e-01 3.34720e-01
371 opls_354 NA 7 14.00670 -0.500 A 3.25000e-01 7.11280e-01
372 opls_354B N* 7 14.00670 -0.500 A 3.25000e-01 7.11280e-01
373 opls_355 H5 1 1.00800 0.200 A 2.50000e-01 2.09200e-01
374 opls_356 N2 7 14.00670 -0.810 A 3.25000e-01 7.11280e-01
375 opls_357 H 1 1.00800 0.385 A 0.00000e+00 0.00000e+00
376 opls_358 H 1 1.00800 0.355 A 0.00000e+00 0.00000e+00
377 opls_359 H5 1 1.00800 0.200 A 2.50000e-01 2.09200e-01
378 opls_360 H 1 1.00800 0.350 A 0.00000e+00 0.00000e+00
379 opls_361 NA 7 14.00670 -0.560 A 3.25000e-01 7.11280e-01
380 opls_362 CA 6 12.01100 0.460 A 3.50000e-01 3.34720e-01
381 opls_363 NC 7 14.00670 -0.510 A 3.25000e-01 7.11280e-01
382 opls_364 CB 6 12.01100 0.340 A 3.50000e-01 3.34720e-01
383 opls_365 CB 6 12.01100 0.120 A 3.50000e-01 3.34720e-01
384 opls_366 C 6 12.01100 0.520 A 3.75000e-01 4.39320e-01
385 opls_367 H 1 1.00800 0.380 A 0.00000e+00 0.00000e+00
386 opls_368 N2 7 14.00670 -0.800 A 3.25000e-01 7.11280e-01
387 opls_369 H 1 1.00800 0.400 A 0.00000e+00 0.00000e+00
388 opls_370 O 8 15.99940 -0.510 A 2.96000e-01 8.78640e-01
389 opls_371 CT 6 12.01100 -0.010 A 3.50000e-01 3.34720e-01
390 opls_372 HC 1 1.00800 0.120 A 2.50000e-01 2.09200e-01
391 opls_373 CT 6 12.01100 -0.010 A 3.50000e-01 3.34720e-01
392 opls_374 HC 1 1.00800 0.140 A 2.50000e-01 2.09200e-01
393 opls_375 CT 6 12.01100 -0.010 A 3.50000e-01 3.34720e-01
394 opls_376 HC 1 1.00800 0.130 A 2.50000e-01 2.09200e-01
395 opls_377 NA 7 14.00670 -0.640 A 3.25000e-01 7.11280e-01
396 opls_377B N* 7 14.00670 -0.640 A 3.25000e-01 7.11280e-01
397 opls_378 C 6 12.01100 0.650 A 3.75000e-01 4.39320e-01
398 opls_379 NA 7 14.00670 -0.740 A 3.25000e-01 7.11280e-01
399 opls_380 CA 6 12.01100 0.660 A 3.50000e-01 3.34720e-01
400 opls_381 CM 6 12.01100 -0.060 A 3.50000e-01 3.34720e-01
401 opls_382 CM 6 12.01100 0.100 A 3.50000e-01 3.34720e-01
402 opls_383 H 1 1.00800 0.490 A 0.00000e+00 0.00000e+00
403 opls_384 O 8 15.99940 -0.300 A 2.96000e-01 8.78640e-01
404 opls_385 H 1 1.00800 0.480 A 0.00000e+00 0.00000e+00
405 opls_386 N2 7 14.00670 -0.810 A 3.25000e-01 7.11280e-01
406 opls_387 H 1 1.00800 0.460 A 0.00000e+00 0.00000e+00
407 opls_388 H 1 1.00800 0.430 A 0.00000e+00 0.00000e+00
408 opls_389 HA 1 1.00800 0.140 A 2.50000e-01 2.09200e-01
409 opls_390 H4 1 1.00800 0.140 A 2.50000e-01 2.09200e-01
410 opls_391 CT 6 12.01100 0.010 A 3.50000e-01 3.34720e-01
411 opls_392 HC 1 1.00800 0.160 A 2.50000e-01 2.09200e-01
412 opls_393 P 15 30.97376 0.780 A 3.74000e-01 8.36800e-01
413 opls_394 O2 8 15.99940 -0.660 A 2.96000e-01 8.78640e-01
414 opls_395 OS 8 15.99940 -0.430 A 3.00000e-01 7.11280e-01
415 opls_396 CT 6 12.01100 0.020 A 3.55000e-01 2.76144e-01
416 opls_400 F- 9 18.99840 -1.000 A 2.73295e-01 3.01248e+00
417 opls_401 Cl- 17 35.45300 -1.000 A 4.41724e-01 4.92833e-01
418 opls_402 Br- 35 79.90400 -1.000 A 4.62376e-01 3.76560e-01
419 opls_403 I- 53 126.90450 -1.000 A 5.40000e-01 2.92880e-01
420 opls_404 Li+ 3 6.94100 1.000 A 1.25992e-01 2.61500e+01
421 opls_405 Na+ 11 22.98977 1.000 A 1.89744e-01 6.72427e+00
422 opls_406 Li+ 3 6.94100 1.000 A 2.12645e-01 7.64793e-02
423 opls_407 Na+ 11 22.98977 1.000 A 3.33045e-01 1.15980e-02
424 opls_408 K+ 19 39.09830 1.000 A 4.93463e-01 1.37235e-03
425 opls_409 Rb+ 37 85.46780 1.000 A 5.62177e-01 7.15464e-04
426 opls_410 Cs+ 55 132.90540 1.000 A 6.71600e-01 3.38904e-04
427 opls_411 Mg2+ 12 24.30500 2.000 A 1.64447e-01 3.66118e+00
428 opls_412 Ca2+ 20 40.08000 2.000 A 2.41203e-01 1.88136e+00
429 opls_413 Sr2+ 38 87.62000 2.000 A 3.10269e-01 4.94658e-01
430 opls_414 Ba2+ 56 137.33000 2.000 A 3.81661e-01 1.97050e-01
431 opls_415 C3 6 12.01100 -0.400 A 4.20000e-01 1.25520e+00
432 opls_416 HC 1 1.00800 0.100 A 2.50000e-01 2.09200e-01
433 opls_417 SH 16 32.06000 -0.900 A 4.25000e-01 2.09200e+00
434 opls_418 C3 6 12.01100 -0.200 A 4.20000e-01 1.25520e+00
435 opls_419 HC 1 1.00800 0.060 A 2.50000e-01 2.09200e-01
436 opls_420 OH 8 15.99940 -0.980 A 3.15000e-01 1.04600e+00
437 opls_421 CT 6 12.01100 -1.070 A 4.20000e-01 1.25520e+00
438 opls_422 HC 1 1.00800 0.190 A 2.50000e-01 2.09200e-01
439 opls_423 CZ 6 12.01100 0.510 A 3.65000e-01 6.27600e-01
440 opls_424 NZ 7 14.00670 -0.820 A 3.40000e-01 1.04600e+00
441 opls_425 C3 6 12.01100 -0.300 A 4.20000e-01 1.25520e+00
442 opls_426 HC 1 1.00800 0.070 A 2.50000e-01 2.09200e-01
443 opls_427 N3 7 14.00670 -1.310 A 3.40000e-01 1.04600e+00
444 opls_428 H 1 1.00800 0.400 A 2.50000e-01 2.09200e-01
445 opls_429 C3 6 12.01100 -0.400 A 4.20000e-01 1.25520e+00
446 opls_430 HC 1 1.00800 0.080 A 2.50000e-01 2.09200e-01
447 opls_431 CT 6 12.01100 0.000 A 4.20000e-01 1.25520e+00
448 opls_432 HC 1 1.00800 0.070 A 2.50000e-01 2.09200e-01
449 opls_433 LP 0 0.00000 -0.980 A 0.00000e+00 0.00000e+00
450 opls_434 OH 8 15.99940 -1.300 A 3.20000e-01 1.04600e+00
451 opls_435 HO 1 1.00800 0.300 A 0.00000e+00 0.00000e+00
452 opls_436 U 0 0.00000 2.500 A 2.81524e-01 1.67360e+00
453 opls_437 OU 8 15.99940 -0.250 A 3.11815e-01 8.36800e-01
454 opls_440 P 15 30.97376 1.620 A 3.74000e-01 8.36800e-01
455 opls_441 O2 8 15.99940 -0.920 A 3.15000e-01 8.36800e-01
456 opls_442 OS 8 15.99940 -0.600 A 2.90000e-01 5.85760e-01
457 opls_443 CT 6 12.01100 0.300 A 3.50000e-01 2.76144e-01
458 opls_444 HC 1 1.00800 -0.030 A 2.50000e-01 1.25520e-01
459 opls_445 P 15 30.97376 1.920 A 3.74000e-01 8.36800e-01
460 opls_446 O2 8 15.99940 -1.120 A 3.15000e-01 8.36800e-01
461 opls_447 OS 8 15.99940 -0.700 A 2.90000e-01 5.85760e-01
462 opls_448 CT 6 12.01100 0.440 A 3.50000e-01 2.76144e-01
463 opls_449 HC 1 1.00800 -0.100 A 2.50000e-01 1.25520e-01
464 opls_450 P 15 30.97376 1.620 A 3.74000e-01 8.36800e-01
465 opls_451 O2 8 15.99940 -0.970 A 3.15000e-01 8.36800e-01
466 opls_452 OS 8 15.99940 -0.630 A 2.90000e-01 5.85760e-01
467 opls_453 CT 6 12.01100 0.280 A 3.50000e-01 2.76144e-01
468 opls_454 HC 1 1.00800 -0.020 A 2.50000e-01 1.25520e-01
469 opls_455 CT 6 12.01100 -0.510 A 3.50000e-01 2.76144e-01
470 opls_456 HC 1 1.00800 0.080 A 2.50000e-01 1.25520e-01
471 opls_457 CA 6 12.01100 -0.140 A 3.55000e-01 2.92880e-01
472 opls_458 CT 6 12.01100 0.320 A 3.50000e-01 2.76144e-01
473 opls_459 HC 1 1.00800 0.020 A 2.50000e-01 1.25520e-01
474 opls_460 CA 6 12.01100 -0.040 A 3.55000e-01 2.92880e-01
475 opls_461 CT 6 12.01100 -0.470 A 3.50000e-01 2.76144e-01
476 opls_462 HC 1 1.00800 0.120 A 2.50000e-01 1.25520e-01
477 opls_463 CA 6 12.01100 0.140 A 3.55000e-01 2.92880e-01
478 opls_465 C_2 6 12.01100 0.510 A 3.75000e-01 4.39320e-01
479 opls_466 O_2 8 15.99940 -0.430 A 2.96000e-01 8.78640e-01
480 opls_467 OS 8 15.99940 -0.330 A 3.00000e-01 7.11280e-01
481 opls_468 CT 6 12.01100 0.160 A 3.50000e-01 2.76144e-01
482 opls_469 HC 1 1.00800 0.030 A 2.42000e-01 6.27600e-02
483 opls_470 C 6 12.01100 0.635 A 3.75000e-01 4.39320e-01
484 opls_471 C 6 12.01100 0.625 A 3.75000e-01 4.39320e-01
485 opls_472 CA 6 12.01100 0.135 A 3.55000e-01 2.92880e-01
486 opls_473 OS 8 15.99940 -0.215 A 3.00000e-01 7.11280e-01
487 opls_474 SY 16 32.06000 1.480 A 3.55000e-01 1.04600e+00
488 opls_475 OY 8 15.99940 -0.680 A 2.96000e-01 7.11280e-01
489 opls_476 CT 6 12.01100 -0.540 A 3.50000e-01 2.76144e-01
490 opls_477 HC 1 1.00800 0.180 A 2.50000e-01 1.25520e-01
491 opls_478 N 7 14.00670 -1.000 A 3.25000e-01 7.11280e-01
492 opls_479 H 1 1.00800 0.440 A 0.00000e+00 0.00000e+00
493 opls_480 N 7 14.00670 -0.800 A 3.25000e-01 7.11280e-01
494 opls_481 H 1 1.00800 0.410 A 0.00000e+00 0.00000e+00
495 opls_482 CT 6 12.01100 0.180 A 3.50000e-01 2.76144e-01
496 opls_483 HC 1 1.00800 0.030 A 2.50000e-01 1.25520e-01
497 opls_484 CT 6 12.01100 0.390 A 3.50000e-01 2.76144e-01
498 opls_485 HC 1 1.00800 -0.060 A 2.50000e-01 1.25520e-01
499 opls_486 CT 6 12.01100 -0.180 A 3.50000e-01 2.76144e-01
500 opls_487 HC 1 1.00800 0.060 A 2.50000e-01 1.25520e-01
501 opls_488 CA 6 12.01100 0.000 A 3.55000e-01 2.92880e-01
502 opls_490 CT 6 12.01100 0.190 A 3.50000e-01 2.76144e-01
503 opls_491 CT 6 12.01100 0.220 A 3.50000e-01 2.76144e-01
504 opls_492 CT 6 12.01100 0.250 A 3.50000e-01 2.76144e-01
505 opls_493 SY2 16 32.06000 1.374 A 3.55000e-01 1.04600e+00
506 opls_494 OY 8 15.99940 -0.687 A 2.96000e-01 7.11280e-01
507 opls_496 SZ 16 32.06000 0.130 A 3.56000e-01 1.65268e+00
508 opls_497 OY 8 15.99940 -0.420 A 2.93000e-01 1.17152e+00
509 opls_498 CT 6 12.01100 -0.035 A 3.50000e-01 2.76144e-01
510 opls_499 CT 6 12.01100 0.025 A 3.50000e-01 2.76144e-01
511 opls_500 C* 6 12.01100 0.075 A 3.55000e-01 2.92880e-01
512 opls_501 CB 6 12.01100 -0.055 A 3.55000e-01 2.92880e-01
513 opls_502 CN 6 12.01100 0.130 A 3.55000e-01 2.92880e-01
514 opls_503 NA 7 14.00670 -0.570 A 3.25000e-01 7.11280e-01
515 opls_504 H 1 1.00800 0.420 A 0.00000e+00 0.00000e+00
516 opls_505 CT 6 12.01100 -0.005 A 3.50000e-01 2.76144e-01
517 opls_506 CR 6 12.01100 0.182 A 3.55000e-01 2.92880e-01
518 opls_507 CV 6 12.01100 0.504 A 3.55000e-01 2.92880e-01
519 opls_508 CW 6 12.01100 -0.261 A 3.55000e-01 2.92880e-01
520 opls_509 CR 6 12.01100 0.385 A 3.55000e-01 2.92880e-01
521 opls_510 CX 6 12.01100 0.215 A 3.55000e-01 2.92880e-01
522 opls_511 NB 7 14.00670 -0.564 A 3.25000e-01 7.11280e-01
523 opls_512 NA 7 14.00670 -0.540 A 3.25000e-01 7.11280e-01
524 opls_513 H 1 1.00800 0.460 A 0.00000e+00 0.00000e+00
525 opls_514 CW 6 12.01100 -0.115 A 3.55000e-01 2.92880e-01
526 opls_515 CT 6 12.01100 0.055 A 3.50000e-01 2.76144e-01
527 opls_516 CT 6 12.01100 0.115 A 3.50000e-01 2.76144e-01
528 opls_517 CM 6 12.01100 -0.030 A 3.55000e-01 3.17984e-01
529 opls_518 CM 6 12.01100 0.085 A 3.55000e-01 3.17984e-01
530 opls_520 NC 7 14.00670 -0.678 A 3.25000e-01 7.11280e-01
531 opls_521 CA 6 12.01100 0.473 A 3.55000e-01 2.92880e-01
532 opls_522 CA 6 12.01100 -0.447 A 3.55000e-01 2.92880e-01
533 opls_523 CA 6 12.01100 0.227 A 3.55000e-01 2.92880e-01
534 opls_524 HA 1 1.00800 0.012 A 2.42000e-01 1.25520e-01
535 opls_525 HA 1 1.00800 0.155 A 2.42000e-01 1.25520e-01
536 opls_526 HA 1 1.00800 0.065 A 2.42000e-01 1.25520e-01
537 opls_527 NC 7 14.00670 -0.468 A 3.25000e-01 7.11280e-01
538 opls_528 CA 6 12.01100 0.192 A 3.55000e-01 2.92880e-01
539 opls_529 HA 1 1.00800 0.042 A 2.42000e-01 1.25520e-01
540 opls_530 NC 7 14.00670 -0.839 A 3.25000e-01 7.11280e-01
541 opls_531 CQ 6 12.01100 0.874 A 3.55000e-01 2.92880e-01
542 opls_532 CA 6 12.01100 0.653 A 3.55000e-01 2.92880e-01
543 opls_533 CA 6 12.01100 -0.689 A 3.55000e-01 2.92880e-01
544 opls_534 HA 1 1.00800 -0.032 A 2.42000e-01 1.25520e-01
545 opls_535 HA 1 1.00800 0.011 A 2.42000e-01 1.25520e-01
546 opls_536 HA 1 1.00800 0.197 A 2.42000e-01 1.25520e-01
547 opls_537 NC 7 14.00670 -0.331 A 3.25000e-01 7.11280e-01
548 opls_538 CA 6 12.01100 0.378 A 3.55000e-01 2.92880e-01
549 opls_539 CA 6 12.01100 -0.160 A 3.55000e-01 2.92880e-01
550 opls_540 HA 1 1.00800 -0.009 A 2.42000e-01 1.25520e-01
551 opls_541 HA 1 1.00800 0.122 A 2.42000e-01 1.25520e-01
552 opls_542 NA 7 14.00670 -0.239 A 3.25000e-01 7.11280e-01
553 opls_543 CW 6 12.01100 -0.163 A 3.55000e-01 2.92880e-01
554 opls_544 CS 6 12.01100 -0.149 A 3.55000e-01 2.92880e-01
555 opls_545 H 1 1.00800 0.317 A 0.00000e+00 0.00000e+00
556 opls_546 HA 1 1.00800 0.155 A 2.42000e-01 1.25520e-01
557 opls_547 HA 1 1.00800 0.118 A 2.42000e-01 1.25520e-01
558 opls_548 NA 7 14.00670 -0.059 A 3.25000e-01 7.11280e-01
559 opls_549 NB 7 14.00670 -0.491 A 3.25000e-01 7.11280e-01
560 opls_550 CU 6 12.01100 0.246 A 3.55000e-01 2.92880e-01
561 opls_551 CA 6 12.01100 -0.320 A 3.55000e-01 2.92880e-01
562 opls_552 CW 6 12.01100 -0.034 A 3.55000e-01 2.92880e-01
563 opls_553 H 1 1.00800 0.301 A 0.00000e+00 0.00000e+00
564 opls_554 HA 1 1.00800 0.072 A 2.42000e-01 1.25520e-01
565 opls_555 HA 1 1.00800 0.150 A 2.42000e-01 1.25520e-01
566 opls_556 HA 1 1.00800 0.135 A 2.42000e-01 1.25520e-01
567 opls_557 NA 7 14.00670 -0.257 A 3.25000e-01 7.11280e-01
568 opls_558 CR 6 12.01100 0.275 A 3.55000e-01 2.92880e-01
569 opls_559 NB 7 14.00670 -0.563 A 3.25000e-01 7.11280e-01
570 opls_560 CV 6 12.01100 0.185 A 3.55000e-01 2.92880e-01
571 opls_561 CW 6 12.01100 -0.286 A 3.55000e-01 2.92880e-01
572 opls_562 H 1 1.00800 0.306 A 0.00000e+00 0.00000e+00
573 opls_563 HA 1 1.00800 0.078 A 2.42000e-01 1.25520e-01
574 opls_564 HA 1 1.00800 0.075 A 2.42000e-01 1.25520e-01
575 opls_565 HA 1 1.00800 0.187 A 2.42000e-01 1.25520e-01
576 opls_566 OS 8 15.99940 -0.190 A 2.90000e-01 5.85760e-01
577 opls_567 CW 6 12.01100 -0.019 A 3.55000e-01 2.92880e-01
578 opls_568 CS 6 12.01100 -0.154 A 3.55000e-01 3.17984e-01
579 opls_569 HA 1 1.00800 0.142 A 2.42000e-01 1.25520e-01
580 opls_570 HA 1 1.00800 0.126 A 2.42000e-01 1.25520e-01
581 opls_571 OS 8 15.99940 -0.257 A 2.90000e-01 5.85760e-01
582 opls_572 CR 6 12.01100 0.511 A 3.55000e-01 2.92880e-01
583 opls_573 NB 7 14.00670 -0.590 A 3.25000e-01 7.11280e-01
584 opls_574 CV 6 12.01100 0.169 A 3.55000e-01 2.92880e-01
585 opls_575 CW 6 12.01100 -0.148 A 3.55000e-01 2.92880e-01
586 opls_576 HA 1 1.00800 0.043 A 2.42000e-01 1.25520e-01
587 opls_577 HA 1 1.00800 0.091 A 2.42000e-01 1.25520e-01
588 opls_578 HA 1 1.00800 0.181 A 2.42000e-01 1.25520e-01
589 opls_579 OS 8 15.99940 -0.122 A 2.90000e-01 5.85760e-01
590 opls_580 NB 7 14.00670 -0.413 A 3.25000e-01 7.11280e-01
591 opls_581 CU 6 12.01100 0.405 A 3.55000e-01 2.92880e-01
592 opls_582 CA 6 12.01100 -0.455 A 3.55000e-01 2.92880e-01
593 opls_583 CW 6 12.01100 0.250 A 3.55000e-01 2.92880e-01
594 opls_584 HA 1 1.00800 0.053 A 2.42000e-01 1.25520e-01
595 opls_585 HA 1 1.00800 0.184 A 2.42000e-01 1.25520e-01
596 opls_586 HA 1 1.00800 0.098 A 2.42000e-01 1.25520e-01
597 opls_587 NA 7 14.00670 -0.500 A 3.25000e-01 7.11280e-01
598 opls_588 CW 6 12.01100 0.001 A 3.55000e-01 2.92880e-01
599 opls_589 CS 6 12.01100 -0.390 A 3.55000e-01 2.92880e-01
600 opls_590 CA 6 12.01100 -0.270 A 3.55000e-01 2.92880e-01
601 opls_591 CA 6 12.01100 -0.127 A 3.55000e-01 2.92880e-01
602 opls_592 CA 6 12.01100 -0.108 A 3.55000e-01 2.92880e-01
603 opls_593 CA 6 12.01100 -0.258 A 3.55000e-01 2.92880e-01
604 opls_594 CN 6 12.01100 0.220 A 3.55000e-01 2.92880e-01
605 opls_595 CB 6 12.01100 0.225 A 3.55000e-01 2.92880e-01
606 opls_596 H 1 1.00800 0.376 A 0.00000e+00 0.00000e+00
607 opls_597 HA 1 1.00800 0.147 A 2.42000e-01 1.25520e-01
608 opls_598 HA 1 1.00800 0.172 A 2.42000e-01 1.25520e-01
609 opls_599 HA 1 1.00800 0.155 A 2.42000e-01 1.25520e-01
610 opls_600 HA 1 1.00800 0.107 A 2.42000e-01 1.25520e-01
611 opls_601 HA 1 1.00800 0.110 A 2.42000e-01 1.25520e-01
612 opls_602 HA 1 1.00800 0.140 A 2.42000e-01 1.25520e-01
613 opls_603 NC 7 14.00670 -0.694 A 3.25000e-01 7.11280e-01
614 opls_604 CA 6 12.01100 0.425 A 3.55000e-01 2.92880e-01
615 opls_605 CA 6 12.01100 -0.359 A 3.55000e-01 2.92880e-01
616 opls_606 CA 6 12.01100 -0.008 A 3.55000e-01 2.92880e-01
617 opls_607 CA 6 12.01100 -0.197 A 3.55000e-01 2.92880e-01
618 opls_608 CA 6 12.01100 -0.112 A 3.55000e-01 2.92880e-01
619 opls_609 CA 6 12.01100 -0.070 A 3.55000e-01 2.92880e-01
620 opls_610 CA 6 12.01100 -0.307 A 3.55000e-01 2.92880e-01
621 opls_611 CA 6 12.01100 0.563 A 3.55000e-01 2.92880e-01
622 opls_612 CA 6 12.01100 -0.051 A 3.55000e-01 2.92880e-01
623 opls_613 HA 1 1.00800 0.028 A 2.42000e-01 1.25520e-01
624 opls_614 HA 1 1.00800 0.146 A 2.42000e-01 1.25520e-01
625 opls_615 HA 1 1.00800 0.119 A 2.42000e-01 1.25520e-01
626 opls_616 HA 1 1.00800 0.133 A 2.42000e-01 1.25520e-01
627 opls_617 HA 1 1.00800 0.113 A 2.42000e-01 1.25520e-01
628 opls_618 HA 1 1.00800 0.114 A 2.42000e-01 1.25520e-01
629 opls_619 HA 1 1.00800 0.157 A 2.42000e-01 1.25520e-01
630 opls_620 NC 7 14.00670 -0.760 A 3.25000e-01 7.11280e-01
631 opls_621 CQ 6 12.01100 0.679 A 3.55000e-01 2.92880e-01
632 opls_622 NC 7 14.00670 -0.788 A 3.25000e-01 7.11280e-01
633 opls_623 CB 6 12.01100 0.736 A 3.55000e-01 2.92880e-01
634 opls_624 CB 6 12.01100 0.038 A 3.55000e-01 2.92880e-01
635 opls_625 CA 6 12.01100 0.343 A 3.55000e-01 2.92880e-01
636 opls_626 NB 7 14.00670 -0.642 A 3.25000e-01 7.11280e-01
637 opls_627 CK 6 12.01100 0.452 A 3.55000e-01 2.92880e-01
638 opls_628 NA 7 14.00670 -0.682 A 3.25000e-01 7.11280e-01
639 opls_629 HA 1 1.00800 0.024 A 2.42000e-01 1.25520e-01
640 opls_630 HA 1 1.00800 0.101 A 2.42000e-01 1.25520e-01
641 opls_631 HA 1 1.00800 0.086 A 2.42000e-01 1.25520e-01
642 opls_632 H 1 1.00800 0.413 A 0.00000e+00 0.00000e+00
643 opls_633 S 16 32.06000 -0.030 A 3.55000e-01 1.04600e+00
644 opls_634 CR 6 12.01100 0.242 A 3.55000e-01 2.92880e-01
645 opls_635 NB 7 14.00670 -0.515 A 3.25000e-01 7.11280e-01
646 opls_636 CV 6 12.01100 0.228 A 3.55000e-01 2.92880e-01
647 opls_637 CW 6 12.01100 -0.299 A 3.55000e-01 2.92880e-01
648 opls_638 HA 1 1.00800 0.101 A 2.42000e-01 1.25520e-01
649 opls_639 HA 1 1.00800 0.068 A 2.42000e-01 1.25520e-01
650 opls_640 HA 1 1.00800 0.205 A 2.42000e-01 1.25520e-01
651 opls_641 NC 7 14.00670 -0.951 A 3.25000e-01 7.11280e-01
652 opls_642 CQ 6 12.01100 0.965 A 3.55000e-01 2.92880e-01
653 opls_643 HA 1 1.00800 -0.014 A 2.42000e-01 1.25520e-01
654 opls_644 CA 6 12.01100 0.130 A 3.55000e-01 2.92880e-01
655 opls_645 CT 6 12.01100 0.052 A 3.50000e-01 2.76144e-01
656 opls_646 NC 7 14.00670 -0.599 A 3.25000e-01 7.11280e-01
657 opls_647 CA 6 12.01100 0.392 A 3.55000e-01 2.92880e-01
658 opls_648 CA 6 12.01100 -0.348 A 3.55000e-01 2.92880e-01
659 opls_649 CA 6 12.01100 0.020 A 3.55000e-01 2.92880e-01
660 opls_650 CA 6 12.01100 -0.042 A 3.55000e-01 2.92880e-01
661 opls_651 CA 6 12.01100 0.347 A 3.55000e-01 2.92880e-01
662 opls_652 CA 6 12.01100 -0.196 A 3.55000e-01 2.92880e-01
663 opls_653 HA 1 1.00800 0.032 A 2.42000e-01 1.25520e-01
664 opls_654 HA 1 1.00800 0.146 A 2.42000e-01 1.25520e-01
665 opls_655 HA 1 1.00800 0.108 A 2.42000e-01 1.25520e-01
666 opls_656 HA 1 1.00800 0.140 A 2.42000e-01 1.25520e-01
667 opls_670 CT 6 12.01100 -0.168 A 3.50000e-01 2.76144e-01
668 opls_671 CT 6 12.01100 -0.108 A 3.50000e-01 2.76144e-01
669 opls_672 CT 6 12.01100 -0.189 A 3.50000e-01 2.76144e-01
670 opls_673 CT 6 12.01100 -0.129 A 3.50000e-01 2.76144e-01
671 opls_674 CT 6 12.01100 -0.169 A 3.50000e-01 2.76144e-01
672 opls_675 CT 6 12.01100 -0.109 A 3.50000e-01 2.76144e-01
673 opls_676 CT 6 12.01100 -0.138 A 3.50000e-01 2.76144e-01
674 opls_677 CT 6 12.01100 -0.078 A 3.50000e-01 2.76144e-01
675 opls_678 CT 6 12.01100 -0.025 A 3.50000e-01 2.76144e-01
676 opls_679 CT 6 12.01100 0.035 A 3.50000e-01 2.76144e-01
677 opls_680 CT 6 12.01100 -0.038 A 3.50000e-01 2.76144e-01
678 opls_681 CT 6 12.01100 0.022 A 3.50000e-01 2.76144e-01
679 opls_697 Ac3+ 89 227.0300 3.000 A 3.47300e-01 2.25936e-01
680 opls_698 Th4+ 90 232.0400 4.000 A 3.30000e-01 2.09200e-01
681 opls_699 Am3+ 95 243.0600 3.000 A 3.30000e-01 2.09200e-01
682 opls_700 C+ 6 12.01100 0.619 A 3.55000e-01 3.17984e-01
683 opls_701 CT 6 12.01100 -0.395 A 3.50000e-01 2.76144e-01
684 opls_702 HC 1 1.00800 0.174 A 2.50000e-01 1.25520e-01
685 opls_703 La3+ 57 138.9100 3.000 A 3.75000e-01 2.51040e-01
686 opls_704 Nd3+ 60 144.2400 3.000 A 3.47300e-01 2.25936e-01
687 opls_705 Eu3+ 63 151.9600 3.000 A 3.30000e-01 2.09200e-01
688 opls_706 Gd3+ 64 157.2500 3.000 A 3.30000e-01 2.09200e-01
689 opls_707 Yb3+ 70 173.0400 3.000 A 2.95000e-01 1.67360e-01
690 opls_708 CM 6 12.01100 -0.344 A 3.55000e-01 3.17984e-01
691 opls_709 Cl- 17 35.45300 -0.628 A 3.40000e-01 1.25520e+00
692 opls_710 HC 1 1.00800 0.200 A 2.42000e-01 1.25520e-01
693 opls_711 CY 6 12.01100 -0.120 A 3.50000e-01 2.76144e-01
694 opls_712 CY 6 12.01100 -0.060 A 3.50000e-01 2.76144e-01
695 opls_713 CY 6 12.01100 0.000 A 3.50000e-01 2.76144e-01
696 opls_714 CA 6 12.01100 -0.230 A 3.55000e-01 2.92880e-01
697 opls_715 HA 1 1.00800 0.030 A 2.42000e-01 1.25520e-01
698 opls_716 CA 6 12.01100 -0.099 A 3.55000e-01 2.92880e-01
699 opls_717 HA 1 1.00800 0.099 A 2.42000e-01 1.25520e-01
700 opls_718 CA 6 12.01100 0.220 A 3.55000e-01 2.92880e-01
701 opls_719 F 9 18.99840 -0.220 A 2.85000e-01 2.55224e-01
702 opls_720 CA 6 12.01100 0.130 A 3.55000e-01 2.92880e-01
703 opls_721 F 9 18.99840 -0.130 A 2.85000e-01 2.55224e-01
704 opls_722 Br 35 79.90400 -0.220 A 3.47000e-01 1.96648e+00
705 opls_724 CA 6 12.01100 0.150 A 3.55000e-01 2.92880e-01
706 opls_725 CT 6 12.01100 0.450 A 3.25000e-01 2.59408e-01
707 opls_726 F 9 18.99840 -0.200 A 2.94000e-01 2.55224e-01
708 opls_727 CA 6 12.01100 0.200 A 3.55000e-01 2.92880e-01
709 opls_728 F 9 18.99840 -0.200 A 2.85000e-01 2.55224e-01
710 opls_729 CA 6 12.01100 0.200 A 3.55000e-01 2.92880e-01
711 opls_730 Br 35 79.90400 -0.200 A 3.47000e-01 1.96648e+00
712 opls_731 CA 6 12.01100 0.100 A 3.55000e-01 2.92880e-01
713 opls_732 I 53 126.90450 -0.100 A 3.67000e-01 2.42672e+00
714 opls_733 CY 6 12.01100 0.055 A 3.50000e-01 2.76144e-01
715 opls_734 SH 16 32.06000 -0.220 A 3.55000e-01 1.04600e+00
716 opls_735 CA 6 12.01100 0.065 A 3.55000e-01 2.92880e-01
717 opls_736 CA 6 12.01100 0.013 A 3.55000e-01 2.92880e-01
718 opls_737 CA 6 12.01100 -0.106 A 3.55000e-01 2.92880e-01
719 opls_738 CA 6 12.01100 -0.090 A 3.55000e-01 2.92880e-01
720 opls_739 CA 6 12.01100 -0.119 A 3.55000e-01 2.92880e-01
721 opls_740 HA 1 1.00800 0.141 A 2.42000e-01 1.25520e-01
722 opls_741 HA 1 1.00800 0.129 A 2.42000e-01 1.25520e-01
723 opls_742 CA 6 12.01100 0.827 A 2.25000e-01 2.09200e-01
724 opls_743 N2 7 14.00670 -0.885 A 3.25000e-01 7.11280e-01
725 opls_744 H 1 1.00800 0.426 A 0.00000e+00 0.00000e+00
726 opls_745 H 1 1.00800 0.465 A 0.00000e+00 0.00000e+00
727 opls_746 HA 1 1.00800 0.119 A 2.42000e-01 1.25520e-01
728 opls_747 CT 6 12.01100 -0.020 A 3.50000e-01 2.76144e-01
729 opls_748 CT 6 12.01100 0.040 A 3.50000e-01 2.76144e-01
730 opls_749 NY 7 14.00670 -0.620 A 3.25000e-01 7.11280e-01
731 opls_750 NZ 7 14.00670 -0.785 A 3.25000e-01 7.11280e-01
732 opls_751 NY 7 14.00670 -0.785 A 3.25000e-01 7.11280e-01
733 opls_752 CA 6 12.01100 0.550 A 2.25000e-01 2.09200e-01
734 opls_753 NZ 7 14.00670 -0.560 A 3.20000e-01 7.11280e-01
735 opls_754 CZ 6 12.01100 0.460 A 3.30000e-01 2.76144e-01
736 opls_755 CT 6 12.01100 -0.080 A 3.30000e-01 2.76144e-01
737 opls_756 CT 6 12.01100 -0.020 A 3.30000e-01 2.76144e-01
738 opls_757 CT 6 12.01100 0.040 A 3.30000e-01 2.76144e-01
739 opls_758 CT 6 12.01100 0.100 A 3.30000e-01 2.76144e-01
740 opls_759 HC 1 1.00800 0.060 A 2.50000e-01 6.27600e-02
741 opls_760 NO 7 14.00670 0.540 A 3.25000e-01 5.02080e-01
742 opls_761 ON 8 15.99940 -0.370 A 2.96000e-01 7.11280e-01
743 opls_762 CT 6 12.01100 0.020 A 3.50000e-01 2.76144e-01
744 opls_763 HC 1 1.00800 0.060 A 2.50000e-01 6.27600e-02
745 opls_764 CT 6 12.01100 0.080 A 3.50000e-01 2.76144e-01
746 opls_765 CT 6 12.01100 0.140 A 3.50000e-01 2.76144e-01
747 opls_766 CT 6 12.01100 0.200 A 3.50000e-01 2.76144e-01
748 opls_767 NO 7 14.00670 0.650 A 3.25000e-01 5.02080e-01
749 opls_768 CA 6 12.01100 0.090 A 3.55000e-01 2.92880e-01
750 opls_771 O 8 15.99940 -0.500 A 2.96000e-01 8.78640e-01
751 opls_772 C 6 12.01100 0.860 A 3.75000e-01 4.39320e-01
752 opls_773 OS 8 15.99940 -0.450 A 3.00000e-01 7.11280e-01
753 opls_774 CT 6 12.01100 0.210 A 3.50000e-01 2.76144e-01
754 opls_775 CT 6 12.01100 0.160 A 3.50000e-01 2.76144e-01
755 opls_776 CT 6 12.01100 -0.100 A 3.50000e-01 2.76144e-01
756 opls_777 HC 1 1.00800 0.030 A 2.42000e-01 6.27600e-02
757 opls_778 HC 1 1.00800 0.030 A 2.42000e-01 6.27600e-02
758 opls_779 HC 1 1.00800 0.060 A 2.42000e-01 6.27600e-02
759 opls_781 P+ 15 30.97376 0.968 A 3.74000e-01 8.36800e-01
760 opls_782 CT 6 12.01100 -0.508 A 3.50000e-01 2.76144e-01
761 opls_783 CT 6 12.01100 -0.008 A 3.50000e-01 2.76144e-01
762 opls_784 HC 1 1.00800 0.172 A 2.50000e-01 1.25520e-01
763 opls_785 P 15 30.97376 1.340 A 3.74000e-01 8.36800e-01
764 opls_786 F 9 18.99840 -0.390 A 3.11810e-01 2.55224e-01
765 opls_787 N 7 14.00670 0.794 A 3.15000e-01 7.11280e-01
766 opls_788 O 8 15.99940 -0.598 A 2.86000e-01 8.78640e-01
767 opls_795 OW 8 15.99940 0.000 A 3.21500e-01 5.85760e-01
768 opls_796 HW 1 1.00800 0.511 A 0.00000e+00 0.00000e+00
769 opls_797 LP 0 0.00000 -1.022 A 0.00000e+00 0.00000e+00
770 opls_900 NT 7 14.00670 -0.900 A 3.30000e-01 7.11280e-01
771 opls_901 NT 7 14.00670 -0.780 A 3.30000e-01 7.11280e-01
772 opls_902 NT 7 14.00670 -0.630 A 3.30000e-01 7.11280e-01
773 opls_903 CT 6 12.01100 0.000 A 3.50000e-01 2.76144e-01
774 opls_904 CT 6 12.01100 0.020 A 3.50000e-01 2.76144e-01
775 opls_905 CT 6 12.01100 0.030 A 3.50000e-01 2.76144e-01
776 opls_906 CT 6 12.01100 0.060 A 3.50000e-01 2.76144e-01
777 opls_906B CT_2 6 12.01100 0.060 A 3.50000e-01 2.76144e-01
778 opls_907 CT 6 12.01100 0.080 A 3.50000e-01 2.76144e-01
779 opls_908 CT 6 12.01100 0.090 A 3.50000e-01 2.76144e-01
780 opls_909 H 1 1.00800 0.360 A 0.00000e+00 0.00000e+00
781 opls_910 H 1 1.00800 0.380 A 0.00000e+00 0.00000e+00
782 opls_911 HC 1 1.00800 0.060 A 2.50000e-01 6.27600e-02
783 opls_912 CT 6 12.01100 0.120 A 3.50000e-01 2.76144e-01
784 opls_912B CT_2 6 12.01100 0.120 A 3.50000e-01 2.76144e-01
785 opls_913 CT 6 12.01100 0.180 A 3.50000e-01 2.76144e-01
786 opls_914 CT 6 12.01100 0.140 A 3.50000e-01 2.76144e-01
787 opls_915 CT 6 12.01100 0.150 A 3.50000e-01 2.76144e-01
788 opls_916 CA 6 12.01100 0.180 A 3.55000e-01 2.92880e-01
789 opls_917 CA 6 12.01100 0.200 A 3.55000e-01 2.92880e-01
790 opls_918 CA 6 12.01100 0.210 A 3.55000e-01 2.92880e-01
791 opls_925 CZ 6 12.01100 -0.210 A 3.30000e-01 3.59824e-01
792 opls_926 HC 1 1.00800 0.200 A 2.42000e-01 6.27600e-02
793 opls_927 CZ 6 12.01100 0.010 A 3.30000e-01 8.78640e-01
794 opls_928 CZ 6 12.01100 0.010 A 3.30000e-01 5.64840e-01
795 opls_929 CZ 6 12.01100 0.010 A 3.30000e-01 4.18400e-01
796 opls_930 HC 1 1.00800 0.060 A 2.50000e-01 6.27600e-02
797 opls_931 CZ 6 12.01100 0.000 A 3.30000e-01 8.78640e-01
798 opls_940 N3 7 14.00670 -0.100 A 3.25000e-01 7.11280e-01
799 opls_941 H3 1 1.00800 0.290 A 0.00000e+00 0.00000e+00
800 opls_942 CT 6 12.01100 0.090 A 3.50000e-01 2.76144e-01
801 opls_943 CT 6 12.01100 0.150 A 3.50000e-01 2.76144e-01
802 opls_944 CT 6 12.01100 0.210 A 3.50000e-01 2.76144e-01
803 opls_945 CT 6 12.01100 0.270 A 3.50000e-01 2.76144e-01
804 opls_950 HC 1 1.00800 0.074 A 2.50000e-01 1.25520e-01
805 opls_951 CT 6 12.01100 -0.029 A 3.50000e-01 2.76144e-01
806 opls_952 C 6 12.01100 0.700 A 3.75000e-01 4.39320e-01
807 opls_953 N3 7 14.00670 -0.352 A 3.25000e-01 7.11280e-01
808 opls_954 O2 8 15.99940 -0.709 A 2.96000e-01 8.78640e-01
809 opls_955 H3 1 1.00800 0.317 A 0.00000e+00 0.00000e+00
810 opls_956 F 9 18.99840 -0.220 A 2.94000e-01 2.55224e-01
811 opls_957 CT 6 12.01100 0.020 A 3.50000e-01 2.76144e-01
812 opls_958 HC 1 1.00800 0.100 A 2.50000e-01 1.25520e-01
813 opls_959 CT 6 12.01100 0.120 A 3.50000e-01 2.76144e-01
814 opls_960 CT 6 12.01100 0.220 A 3.50000e-01 2.76144e-01
815 opls_961 CT 6 12.01100 0.360 A 3.50000e-01 2.76144e-01
816 opls_962 CT 6 12.01100 0.240 A 3.50000e-01 2.76144e-01
817 opls_963 CT 6 12.01100 0.120 A 3.50000e-01 2.76144e-01
818 opls_964 CT 6 12.01100 0.480 A 3.50000e-01 4.05848e-01
819 opls_965 F 9 18.99840 -0.120 A 2.95000e-01 2.21752e-01
820 ; special dummy-type particles
821 MNH3 MNH3 0 0.00000 0.000 A 0.00000e+00 0.00000e+00
822 MNH2 MNH2 0 0.00000 0.000 A 0.00000e+00 0.00000e+00
823 MCH3A MCH3A 0 0.00000 0.000 A 0.00000e+00 0.00000e+00
824 MCH3B MCH3B 0 0.00000 0.000 A 0.00000e+00 0.00000e+00
825 MW MW 0 0.00000 0.000 D 0.00000e+00 0.00000e+00
826 ; tip4p-EW
827 HW_tip4pew 1 1.008 0.0000 A 0.00000e+00 0.00000e+00
828 OW_tip4pew 8 16.00 0.0000 A 3.16435e-01 6.80946e-01