/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp is in gromacs-data 2018.1-1.
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; full atom descriptions are available in ffoplsaa.atp
; name bond_type mass charge ptype sigma epsilon
opls_001 C 6 12.01100 0.500 A 3.75000e-01 4.39320e-01 ; SIG
opls_002 O 8 15.99940 -0.500 A 2.96000e-01 8.78640e-01 ; SIG
opls_003 N 7 14.00670 -0.570 A 3.25000e-01 7.11280e-01 ; SIG
opls_004 H 1 1.00800 0.370 A 0.00000e+00 0.00000e+00
opls_005 C2 6 14.02700 0.200 A 3.80000e-01 4.93712e-01 ; SIG
opls_006 CH 6 13.01900 0.200 A 3.80000e-01 3.34720e-01 ; SIG
opls_007 C3 6 15.03500 0.000 A 3.91000e-01 6.69440e-01 ; SIG
opls_008 CH 6 13.01900 0.000 A 3.85000e-01 3.34720e-01 ; SIG
opls_009 C2 7 14.02700 0.000 A 3.90500e-01 4.93712e-01 ; SIG
opls_010 C3 6 15.03500 0.000 A 3.90500e-01 7.32200e-01 ; SIG
opls_011 CD 6 12.01100 0.000 A 3.75000e-01 4.60240e-01 ; SIG
opls_012 N 7 14.00670 -0.850 A 3.25000e-01 7.11280e-01 ; SIG
opls_013 H 1 1.00800 0.425 A 0.00000e+00 0.00000e+00
opls_014 CH 6 13.01900 0.285 A 3.80000e-01 3.34720e-01 ; SIG
opls_015 C2 6 14.02700 0.285 A 3.80000e-01 4.93712e-01 ; SIG
opls_016 C2 6 14.02700 -0.100 A 3.90500e-01 4.93712e-01 ; SIG
opls_017 C 6 12.01100 0.700 A 3.75000e-01 4.39320e-01 ; SIG
opls_018 O2 8 15.99940 -0.800 A 2.96000e-01 8.78640e-01 ; SIG
opls_019 C2 6 14.02700 0.310 A 3.90500e-01 4.93712e-01 ; SIG
opls_020 N3 7 14.00670 -0.300 A 3.25000e-01 7.11280e-01 ; SIG
opls_021 H3 1 1.00800 0.330 A 0.00000e+00 0.00000e+00
opls_022 C2 6 14.02700 0.265 A 3.90500e-01 4.93712e-01 ; SIG
opls_023 OH 8 15.99940 -0.700 A 3.07000e-01 7.11280e-01 ; SIG
opls_024 HO 1 1.00800 0.435 A 0.00000e+00 0.00000e+00
opls_025 CH 6 13.01900 0.265 A 3.85000e-01 3.34720e-01 ; SIG
opls_026 C 6 12.01100 0.265 A 3.75000e-01 4.60240e-01 ; SIG
opls_027 C2 6 14.02700 0.310 A 3.80000e-01 4.93712e-01 ; SIG
opls_028 C2 6 14.02700 0.100 A 3.80000e-01 4.93712e-01 ; SIG
opls_029 CH 6 13.01900 0.310 A 3.80000e-01 3.34720e-01 ; SIG
opls_030 CH 6 13.01900 0.100 A 3.80000e-01 3.34720e-01 ; SIG
opls_031 C2 6 14.02700 0.180 A 3.90500e-01 4.93712e-01 ; SIG
opls_032 SH 16 32.06000 -0.450 A 3.55000e-01 1.04600e+00 ; SIG
opls_033 HS 1 1.00800 0.270 A 0.00000e+00 0.00000e+00
opls_034 C2 6 14.02700 0.235 A 3.80000e-01 4.93712e-01 ; SIG
opls_035 S 16 32.06000 -0.470 A 3.55000e-01 1.04600e+00 ; SIG
opls_036 C3 6 15.03500 0.235 A 3.80000e-01 7.11280e-01 ; SIG
opls_037 C2 6 14.02700 0.300 A 3.80000e-01 4.93712e-01 ; SIG
opls_038 S 16 32.06000 -0.300 A 3.55000e-01 1.04600e+00 ; SIG
opls_039 C3 6 15.03500 0.200 A 3.80000e-01 7.11280e-01 ; SIG
opls_040 NA 7 14.00670 -0.570 A 3.25000e-01 7.11280e-01 ; SIG
opls_041 H 1 1.00800 0.420 A 0.00000e+00 0.00000e+00
opls_042 NB 7 14.00670 -0.490 A 3.25000e-01 7.11280e-01 ; SIG
opls_043 CP 6 12.01100 0.410 A 3.75000e-01 6.06680e-01 ; SIG
opls_044 CF 6 12.01100 0.100 A 3.75000e-01 6.06680e-01 ; SIG
opls_045 CC 6 12.01100 0.130 A 3.75000e-01 6.06680e-01 ; SIG
opls_046 NA 7 14.00670 -0.540 A 3.25000e-01 7.11280e-01 ; SIG
opls_047 H 1 1.00800 0.460 A 0.00000e+00 0.00000e+00
opls_048 CP 6 12.01100 0.500 A 3.75000e-01 6.06680e-01 ; SIG
opls_049 CG 6 12.01100 0.330 A 3.75000e-01 6.06680e-01 ; SIG
opls_050 CB 6 12.01100 -0.055 A 3.75000e-01 6.06680e-01 ; SIG
opls_051 N2 7 14.00670 -0.800 A 3.25000e-01 7.11280e-01 ; SIG
opls_052 H3 1 1.00800 0.460 A 0.00000e+00 0.00000e+00
opls_053 CA 6 12.01100 0.640 A 2.25000e-01 2.09200e-01 ; SIG
opls_054 N2 7 14.00670 -0.700 A 3.25000e-01 7.11280e-01 ; SIG
opls_055 H3 1 1.00800 0.440 A 0.00000e+00 0.00000e+00
opls_056 C2 6 14.02700 0.310 A 3.90500e-01 4.93712e-01 ; SIG
opls_057 C2 6 14.02700 0.070 A 3.90500e-01 4.93712e-01 ; SIG
opls_058 C 6 12.01100 0.550 A 3.75000e-01 4.39320e-01 ; SIG
opls_059 O 8 15.99940 -0.450 A 2.96000e-01 8.78640e-01 ; SIG
opls_060 CH 6 13.01900 0.250 A 3.80000e-01 3.34720e-01 ; SIG
opls_061 C2 6 14.02700 0.250 A 3.80000e-01 4.93712e-01 ; SIG
opls_062 OS 8 15.99940 -0.400 A 3.00000e-01 7.11280e-01 ; SIG
opls_063 C3 6 15.03500 0.250 A 3.80000e-01 7.11280e-01 ; SIG
opls_064 CT 6 12.01100 0.200 A 3.80000e-01 2.09200e-01 ; SIG
opls_065 C3 6 15.03500 0.000 A 3.96000e-01 6.06680e-01 ; SIG
opls_066 C4 6 16.04300 0.000 A 3.73000e-01 1.23010e+00 ; SIG
opls_067 C3 6 15.03500 0.000 A 3.77500e-01 8.66088e-01 ; SIG
opls_068 C3 6 15.03500 0.000 A 3.90500e-01 7.32200e-01 ; SIG
opls_069 C3 6 15.03500 0.000 A 3.91000e-01 6.69440e-01 ; SIG
opls_070 C3 6 15.03500 0.000 A 3.96000e-01 6.06680e-01 ; SIG
opls_071 C2 6 14.02700 0.000 A 3.90500e-01 4.93712e-01 ; SIG
opls_072 C9 6 14.02700 0.000 A 3.85000e-01 5.85760e-01 ; SIG
opls_073 CH 6 13.01900 0.000 A 3.85000e-01 3.34720e-01 ; SIG
opls_074 C8 6 13.01900 0.000 A 3.80000e-01 4.81160e-01 ; SIG
opls_075 CD 6 13.01900 0.000 A 3.75000e-01 4.60240e-01 ; SIG
opls_076 CT 6 12.01100 0.000 A 3.80000e-01 2.09200e-01 ; SIG
opls_077 C7 6 12.01100 0.000 A 3.75000e-01 4.39320e-01 ; SIG
opls_078 OH 8 15.99940 -0.700 A 3.07000e-01 7.11280e-01 ; SIG
opls_079 HO 1 1.00800 0.435 A 0.00000e+00 0.00000e+00
opls_080 C3 6 15.03500 0.265 A 3.77500e-01 8.66088e-01 ; SIG
opls_081 C2 6 14.02700 0.265 A 3.90500e-01 4.93712e-01 ; SIG
opls_082 SH 16 32.06000 -0.470 A 3.70000e-01 1.04600e+00 ; SIG
opls_083 SH 16 32.06000 -0.450 A 3.55000e-01 1.04600e+00 ; SIG
opls_084 S 16 32.06000 -0.470 A 3.55000e-01 1.04600e+00 ; SIG
opls_085 S 16 32.06000 -0.300 A 3.55000e-01 1.04600e+00 ; SIG
opls_086 HS 1 1.00800 0.235 A 0.00000e+00 0.00000e+00
opls_087 HS 1 1.00800 0.270 A 0.00000e+00 0.00000e+00
opls_088 C3 6 15.03500 0.180 A 3.77500e-01 8.66088e-01 ; SIG
opls_089 C2 6 14.02700 0.180 A 3.90500e-01 4.93712e-01 ; SIG
opls_090 C3 6 15.03500 0.235 A 3.80000e-01 7.11280e-01 ; SIG
opls_091 C2 6 14.02700 0.235 A 3.80000e-01 4.93712e-01 ; SIG
opls_092 C3 6 15.03500 0.300 A 3.80000e-01 7.11280e-01 ; SIG
opls_093 C2 6 14.02700 0.300 A 3.80000e-01 4.93712e-01 ; SIG
opls_094 N 7 14.00670 -0.430 A 3.20000e-01 7.11280e-01 ; SIG
opls_095 C 6 12.01100 0.280 A 3.65000e-01 6.27600e-01 ; SIG
opls_096 C3 6 15.03500 0.150 A 3.77500e-01 8.66088e-01 ; SIG
opls_097 Ar 18 39.94800 0.000 A 3.40100e-01 9.78638e-01 ; SIG
opls_098 Kr 36 83.79800 0.000 A 3.93500e-01 1.81167e+00 ; SIG
opls_099 Xe 54 131.29300 0.000 A 0.00000e+00 0.00000e+00
opls_101 N3 7 14.00670 -0.400 A 3.25000e-01 7.11280e-01 ; SIG
opls_102 N3 7 14.00670 -0.300 A 3.25000e-01 7.11280e-01 ; SIG
opls_103 N3 7 14.00670 0.000 A 3.25000e-01 7.11280e-01 ; SIG
opls_104 H3 1 1.00800 0.350 A 0.00000e+00 0.00000e+00
opls_105 H3 1 1.00800 0.330 A 0.00000e+00 0.00000e+00
opls_106 C3 6 15.03500 0.310 A 3.77500e-01 8.66088e-01 ; SIG
opls_107 C3 6 15.03500 0.250 A 3.96000e-01 6.06680e-01 ; SIG
opls_108 OS 8 15.99940 -0.500 A 3.00000e-01 7.11280e-01 ; SIG
opls_109 C3 6 15.03500 0.250 A 3.80000e-01 7.11280e-01 ; SIG
opls_110 C2 6 14.02700 0.250 A 3.80000e-01 4.93712e-01 ; SIG
#ifdef HEAVY_H
opls_111 OW 8 9.95140 -0.834 A 3.15061e-01 6.36386e-01
opls_112 HW 1 4.03200 0.417 A 0.00000e+00 0.00000e+00
opls_113 OW 8 9.95140 0.000 A 3.15365e-01 6.48520e-01
opls_114 HW 1 4.03200 0.520 A 0.00000e+00 0.00000e+00
opls_115 MW 0 0.00000 -1.040 D 0.00000e+00 0.00000e+00
opls_116 OW 8 9.95140 -0.820 A 3.16557e-01 6.50194e-01
opls_117 HW 1 4.03200 0.410 A 0.00000e+00 0.00000e+00
#else
opls_111 OW 8 15.99940 -0.834 A 3.15061e-01 6.36386e-01
opls_112 HW 1 1.00800 0.417 A 0.00000e+00 0.00000e+00
opls_113 OW 8 15.99940 0.000 A 3.15365e-01 6.48520e-01
opls_114 HW 1 1.00800 0.520 A 0.00000e+00 0.00000e+00
opls_115 MW 0 0.00000 -1.040 D 0.00000e+00 0.00000e+00
opls_116 OW 8 15.99940 -0.820 A 3.16557e-01 6.50194e-01
opls_117 HW 1 1.00800 0.410 A 0.00000e+00 0.00000e+00
#endif
opls_118 OW 8 15.99940 0.000 A 3.12000e-01 6.69440e-01
opls_118e OW 8 15.99940 0.000 A 3.09700e-01 7.44752e-01 ; J. Chem. Phys. 120 (2004) 6085-6093
opls_119 HW 1 1.00800 0.000 A 0.00000e+00 0.00000e+00
opls_120 OL 0 0.00000 0.000 D 0.00000e+00 0.00000e+00
opls_122 CT 6 12.01100 0.248 A 3.80000e-01 2.09200e-01
opls_123 Cl 17 35.45300 -0.062 A 3.47000e-01 1.11295e+00
opls_124 S 16 32.06000 0.139 A 3.56000e-01 1.65268e+00
opls_125 O2 8 15.99940 -0.459 A 2.93000e-01 1.17152e+00
opls_126 C3 6 15.03500 0.160 A 3.81000e-01 6.69440e-01
opls_127 NT 7 14.00670 -1.020 A 3.42000e-01 7.11280e-01
opls_128 H 1 1.00800 0.340 A 0.00000e+00 0.00000e+00
opls_129 Ne 10 20.17970 0.000 A 2.78000e-01 2.88696e-01
opls_130 He 2 4.00260 0.000 A 2.55600e-01 8.36800e-02
opls_131 C 6 12.01100 0.500 A 3.80000e-01 4.81160e-01
opls_132 C3 6 15.03500 0.285 A 3.80000e-01 7.11280e-01
opls_135 CT 6 12.01100 -0.180 A 3.50000e-01 2.76144e-01
opls_136 CT 6 12.01100 -0.120 A 3.50000e-01 2.76144e-01
opls_137 CT 6 12.01100 -0.060 A 3.50000e-01 2.76144e-01
opls_138 CT 6 12.01100 -0.240 A 3.50000e-01 2.76144e-01
opls_139 CT 6 12.01100 0.000 A 3.50000e-01 2.76144e-01
opls_140 HC 1 1.00800 0.060 A 2.50000e-01 1.25520e-01
opls_141 CM 6 12.01100 0.000 A 3.55000e-01 3.17984e-01
opls_142 CM 6 12.01100 -0.115 A 3.55000e-01 3.17984e-01
opls_143 CM 6 12.01100 -0.230 A 3.55000e-01 3.17984e-01
opls_144 HC 1 1.00800 0.115 A 2.42000e-01 1.25520e-01
opls_145 CA 6 12.01100 -0.115 A 3.55000e-01 2.92880e-01
opls_145B C! 6 12.01100 -0.115 A 3.55000e-01 2.92880e-01
opls_146 HA 1 1.00800 0.115 A 2.42000e-01 1.25520e-01
opls_147 CA 6 12.01100 0.000 A 3.55000e-01 2.92880e-01
opls_148 CT 6 12.01100 -0.065 A 3.50000e-01 2.76144e-01
opls_149 CT 6 12.01100 -0.005 A 3.50000e-01 2.76144e-01
opls_150 C= 6 12.01100 -0.115 A 3.55000e-01 3.17984e-01
opls_151 Cl 17 35.45300 -0.200 A 3.40000e-01 1.25520e+00
opls_152 CT 6 12.01100 -0.006 A 3.50000e-01 2.76144e-01
opls_153 HC 1 1.00800 0.103 A 2.50000e-01 1.25520e-01
opls_154 OH 8 15.99940 -0.683 A 3.12000e-01 7.11280e-01
opls_155 HO 1 1.00800 0.418 A 0.00000e+00 0.00000e+00
opls_156 HC 1 1.00800 0.040 A 2.50000e-01 1.25520e-01
opls_157 CT 6 12.01100 0.145 A 3.50000e-01 2.76144e-01
opls_158 CT 6 12.01100 0.205 A 3.50000e-01 2.76144e-01
opls_159 CT 6 12.01100 0.265 A 3.50000e-01 2.76144e-01
opls_160 CT_4 6 12.01100 0.126 A 3.50000e-01 2.76144e-01
opls_161 CT 6 12.01100 0.532 A 3.25000e-01 2.59408e-01
opls_162 OH 8 15.99940 -0.635 A 3.07000e-01 7.11280e-01
opls_163 HO 1 1.00800 0.429 A 0.00000e+00 0.00000e+00
opls_164 F 9 18.99840 -0.206 A 2.94000e-01 2.55224e-01
opls_165 HC 1 1.00800 0.083 A 2.50000e-01 1.25520e-01
opls_166 CA 6 12.01100 0.150 A 3.55000e-01 2.92880e-01
opls_167 OH 8 15.99940 -0.585 A 3.07000e-01 7.11280e-01
opls_168 HO 1 1.00800 0.435 A 0.00000e+00 0.00000e+00
opls_169 OH 8 15.99940 -0.700 A 3.07000e-01 7.11280e-01
opls_170 HO 1 1.00800 0.435 A 0.00000e+00 0.00000e+00
opls_171 OH 8 15.99940 -0.730 A 3.07000e-01 7.11280e-01
opls_172 HO 1 1.00800 0.465 A 0.00000e+00 0.00000e+00
opls_173 CT 6 12.01100 0.145 A 3.50000e-01 2.76144e-01
opls_174 CT 6 12.01100 0.205 A 3.50000e-01 2.76144e-01
opls_175 CT 6 12.01100 0.265 A 3.50000e-01 2.76144e-01
opls_176 HC 1 1.00800 0.060 A 2.50000e-01 1.25520e-01
opls_178 C= 6 12.01100 0.000 A 3.55000e-01 3.17984e-01
opls_179 OS 8 15.99940 -0.285 A 2.90000e-01 5.85760e-01
opls_180 OS 8 15.99940 -0.400 A 2.90000e-01 5.85760e-01
opls_181 CT 6 12.01100 0.110 A 3.50000e-01 2.76144e-01
opls_182 CT 6 12.01100 0.140 A 3.50000e-01 2.76144e-01
opls_183 CT 6 12.01100 0.170 A 3.50000e-01 2.76144e-01
opls_184 CT 6 12.01100 0.200 A 3.50000e-01 2.76144e-01
opls_185 HC 1 1.00800 0.030 A 2.50000e-01 1.25520e-01
opls_186 OS 8 15.99940 -0.400 A 2.90000e-01 5.85760e-01
opls_187 OH 8 15.99940 -0.700 A 3.07000e-01 7.11280e-01
opls_188 HO 1 1.00800 0.435 A 0.00000e+00 0.00000e+00
opls_189 CO 6 12.01100 0.200 A 3.50000e-01 2.76144e-01
opls_190 HC 1 1.00800 0.100 A 2.50000e-01 1.25520e-01
opls_191 CO 6 12.01100 0.265 A 3.50000e-01 2.76144e-01
opls_192 HC 1 1.00800 0.100 A 2.50000e-01 1.25520e-01
opls_193 CO 6 12.01100 0.300 A 3.50000e-01 2.76144e-01
opls_194 HC 1 1.00800 0.100 A 2.50000e-01 1.25520e-01
opls_195 CO 6 12.01100 0.365 A 3.50000e-01 2.76144e-01
opls_196 HC 1 1.00800 0.100 A 2.50000e-01 1.25520e-01
opls_197 CO 6 12.01100 0.400 A 3.50000e-01 2.76144e-01
opls_198 CO 6 12.01100 0.465 A 3.50000e-01 2.76144e-01
opls_199 CA 6 12.01100 0.085 A 3.55000e-01 2.92880e-01
opls_200 SH 16 32.06000 -0.335 A 3.60000e-01 1.77820e+00
opls_201 SH 16 32.06000 -0.470 A 3.70000e-01 1.04600e+00
opls_202 S 16 32.06000 -0.335 A 3.60000e-01 1.48532e+00
opls_203 S 16 32.06000 -0.217 A 3.55000e-01 1.04600e+00
opls_204 HS 1 1.00800 0.155 A 0.00000e+00 0.00000e+00
opls_205 HS 1 1.00800 0.235 A 0.00000e+00 0.00000e+00
opls_206 CT 6 12.01100 0.060 A 3.50000e-01 2.76144e-01
opls_207 CT 6 12.01100 0.120 A 3.50000e-01 2.76144e-01
opls_208 CT 6 12.01100 0.180 A 3.50000e-01 2.76144e-01
opls_209 CT 6 12.01100 -0.013 A 3.50000e-01 2.76144e-01
opls_210 CT 6 12.01100 0.048 A 3.50000e-01 2.76144e-01
opls_211 CT 6 12.01100 0.107 A 3.50000e-01 2.76144e-01
opls_212 CT 6 12.01100 0.168 A 3.50000e-01 2.76144e-01
opls_213 CT 6 12.01100 0.037 A 3.50000e-01 2.76144e-01
opls_214 CT 6 12.01100 0.098 A 3.50000e-01 2.76144e-01
opls_215 CT 6 12.01100 0.158 A 3.50000e-01 2.76144e-01
opls_216 CT 6 12.01100 0.217 A 3.50000e-01 2.76144e-01
opls_217 CT 6 12.01100 0.000 A 3.50000e-01 2.76144e-01
opls_218 CT 6 12.01100 0.200 A 3.50000e-01 2.76144e-01
opls_219 CT 6 12.01100 0.260 A 3.50000e-01 2.76144e-01
opls_220 CT 6 12.01100 0.320 A 3.50000e-01 2.76144e-01
opls_221 CA 6 12.01100 -0.055 A 3.55000e-01 2.92880e-01
opls_222 S 16 32.06000 -0.320 A 3.55000e-01 1.04600e+00
opls_223 CT 6 12.01100 0.080 A 3.50000e-01 2.76144e-01
opls_223B CT_2 6 12.01100 0.080 A 3.50000e-01 2.76144e-01
opls_224 CT 6 12.01100 0.140 A 3.50000e-01 2.76144e-01
opls_224B CT_2 6 12.01100 0.140 A 3.50000e-01 2.76144e-01
opls_225 CT 6 12.01100 0.200 A 3.50000e-01 2.76144e-01
opls_225B CT_2 6 12.01100 0.200 A 3.50000e-01 2.76144e-01
opls_226 Cl 17 35.45300 -0.120 A 3.40000e-01 1.25520e+00
opls_227 CM 6 12.01100 0.005 A 3.55000e-01 3.17984e-01
opls_228 CA 6 12.01100 0.102 A 3.55000e-01 2.92880e-01
opls_229 CT 6 12.01100 0.140 A 3.50000e-01 2.76144e-01
opls_230 CT 6 12.01100 0.200 A 3.50000e-01 2.76144e-01
opls_231 C 6 12.01100 0.700 A 3.75000e-01 4.39320e-01
opls_232 C_2 6 12.01100 0.565 A 3.75000e-01 4.39320e-01
opls_233 C_2 6 12.01100 0.585 A 3.75000e-01 4.39320e-01
opls_234 C 6 12.01100 0.615 A 3.75000e-01 4.39320e-01
opls_235 C 6 12.01100 0.500 A 3.75000e-01 4.39320e-01
opls_236 O 8 15.99940 -0.500 A 2.96000e-01 8.78640e-01
opls_237 N 7 14.00670 -0.760 A 3.25000e-01 7.11280e-01
opls_238 N 7 14.00670 -0.500 A 3.25000e-01 7.11280e-01
opls_239 N 7 14.00670 -0.140 A 3.25000e-01 7.11280e-01
opls_240 H 1 1.00800 0.380 A 0.00000e+00 0.00000e+00
opls_241 H 1 1.00800 0.300 A 0.00000e+00 0.00000e+00
opls_242 CT 6 12.01100 0.020 A 3.50000e-01 2.76144e-01
opls_243 CT 6 12.01100 -0.110 A 3.50000e-01 2.76144e-01
opls_244 CT 6 12.01100 0.080 A 3.50000e-01 2.76144e-01
opls_245 CT_3 6 12.01100 -0.050 A 3.50000e-01 2.76144e-01
opls_246 CT_2 6 12.01100 0.010 A 3.50000e-01 2.76144e-01
opls_247 C 6 12.01100 0.142 A 3.75000e-01 4.39320e-01
opls_248 O 8 15.99940 -0.390 A 2.96000e-01 8.78640e-01
opls_249 N 7 14.00670 -0.542 A 3.25000e-01 7.11280e-01
opls_250 H 1 1.00800 0.333 A 0.00000e+00 0.00000e+00
opls_251 N 7 14.00670 -0.490 A 3.25000e-01 7.11280e-01
opls_252 C 6 12.01100 0.420 A 3.75000e-01 4.39320e-01
opls_253 O 8 15.99940 -0.420 A 2.96000e-01 8.78640e-01
opls_254 H 1 1.00800 0.370 A 0.00000e+00 0.00000e+00
opls_255 HC 1 1.00800 0.060 A 2.50000e-01 8.36800e-02
opls_256 CT 6 12.01100 -0.120 A 3.50000e-01 2.76144e-01
opls_257 CT 6 12.01100 -0.060 A 3.50000e-01 2.76144e-01
opls_258 CT 6 12.01100 0.000 A 3.50000e-01 2.76144e-01
opls_259 CT 6 12.01100 0.060 A 3.50000e-01 2.76144e-01
opls_260 CA 6 12.01100 0.035 A 3.55000e-01 2.92880e-01
opls_261 CZ 6 12.01100 0.395 A 3.65000e-01 6.27600e-01
opls_262 NZ 7 14.00670 -0.430 A 3.20000e-01 7.11280e-01
opls_263 CA 6 12.01100 0.180 A 3.55000e-01 2.92880e-01
opls_264 Cl 17 35.45300 -0.180 A 3.40000e-01 1.25520e+00
opls_265 N 7 14.00670 -0.385 A 3.25000e-01 7.11280e-01
opls_266 CA 6 12.01100 0.085 A 3.55000e-01 2.92880e-01
opls_267 C 6 12.01100 0.520 A 3.75000e-01 4.39320e-01
opls_268 OH 8 15.99940 -0.530 A 3.00000e-01 7.11280e-01
opls_269 O_3 8 15.99940 -0.440 A 2.96000e-01 8.78640e-01
opls_270 HO 1 1.00800 0.450 A 0.00000e+00 0.00000e+00
opls_271 C_3 6 12.01100 0.700 A 3.75000e-01 4.39320e-01
opls_272 O2 8 15.99940 -0.800 A 2.96000e-01 8.78640e-01
opls_273 CT 6 12.01100 -0.280 A 3.50000e-01 2.76144e-01
opls_274 CT 6 12.01100 -0.220 A 3.50000e-01 2.76144e-01
opls_275 CT 6 12.01100 -0.160 A 3.50000e-01 2.76144e-01
opls_276 CT 6 12.01100 -0.100 A 3.50000e-01 2.76144e-01
opls_277 C_2 6 12.01100 0.450 A 3.75000e-01 4.39320e-01
opls_278 O_2 8 15.99940 -0.450 A 2.96000e-01 8.78640e-01
opls_279 HC 1 1.00800 0.000 A 2.42000e-01 6.27600e-02
opls_280 C_2 6 12.01100 0.470 A 3.75000e-01 4.39320e-01
opls_281 O_2 8 15.99940 -0.470 A 2.96000e-01 8.78640e-01
opls_282 HC 1 1.00800 0.060 A 2.42000e-01 6.27600e-02
opls_283 CT_2 6 12.01100 0.040 A 3.50000e-01 2.76144e-01
opls_284 CT_2 6 12.01100 -0.020 A 3.50000e-01 2.76144e-01
opls_285 CT_2 6 12.01100 -0.090 A 3.50000e-01 2.76144e-01
opls_286 N3 7 14.00670 -0.400 A 3.25000e-01 7.11280e-01
opls_287 N3 7 14.00670 -0.300 A 3.25000e-01 7.11280e-01
opls_288 N3 7 14.00670 0.000 A 3.25000e-01 7.11280e-01
opls_289 H3 1 1.00800 0.350 A 0.00000e+00 0.00000e+00
opls_290 H3 1 1.00800 0.330 A 0.00000e+00 0.00000e+00
opls_291 CT 6 12.01100 0.130 A 3.50000e-01 2.76144e-01
opls_292 CT 6 12.01100 0.190 A 3.50000e-01 2.76144e-01
opls_292B CT_2 6 12.01100 0.190 A 3.50000e-01 2.76144e-01
opls_293 CT 6 12.01100 0.250 A 3.50000e-01 2.76144e-01
opls_293B CT_2 6 12.01100 0.250 A 3.50000e-01 2.76144e-01
opls_294 CT 6 12.01100 0.310 A 3.50000e-01 2.76144e-01
opls_295 CT_2 6 12.01100 0.120 A 3.50000e-01 2.76144e-01
opls_296 CT_3 6 12.01100 0.170 A 3.50000e-01 2.76144e-01
opls_297 CT 6 12.01100 0.110 A 3.50000e-01 2.76144e-01
opls_298 CT_2 6 12.01100 0.090 A 3.50000e-01 2.76144e-01
opls_299 CT_2 6 12.01100 0.150 A 3.50000e-01 2.76144e-01
opls_300 N2 7 14.00670 -0.800 A 3.25000e-01 7.11280e-01
opls_301 H3 1 1.00800 0.460 A 0.00000e+00 0.00000e+00
opls_302 CA 6 12.01100 0.640 A 2.25000e-01 2.09200e-01
opls_303 N2 7 14.00670 -0.700 A 3.25000e-01 7.11280e-01
opls_304 H3 1 1.00800 0.440 A 0.00000e+00 0.00000e+00
opls_305 CT 6 12.01100 0.200 A 3.50000e-01 2.76144e-01
opls_306 CT 6 12.01100 -0.110 A 3.50000e-01 2.76144e-01
opls_307 CT 6 12.01100 0.190 A 3.50000e-01 2.76144e-01
opls_308 CT 6 12.01100 -0.050 A 3.50000e-01 2.76144e-01
opls_309 N3 7 14.00670 -0.200 A 3.25000e-01 7.11280e-01
opls_310 H3 1 1.00800 0.310 A 0.00000e+00 0.00000e+00
opls_311 NC 7 14.00670 -0.460 A 3.25000e-01 7.11280e-01
opls_312 CA 6 12.01100 0.360 A 3.50000e-01 3.34720e-01
opls_313 N2 7 14.00670 -0.850 A 3.25000e-01 7.11280e-01
opls_314 H 1 1.00800 0.370 A 0.00000e+00 0.00000e+00
opls_315 CA 6 12.01100 -0.150 A 3.50000e-01 3.34720e-01
opls_316 HA 1 1.00800 0.100 A 2.50000e-01 2.09200e-01
opls_317 CA 6 12.01100 -0.040 A 3.50000e-01 3.34720e-01
opls_318 HA 1 1.00800 0.100 A 2.50000e-01 2.09200e-01
opls_319 NA 7 14.00670 -0.600 A 3.25000e-01 7.11280e-01
opls_319B N* 7 14.00670 -0.600 A 3.25000e-01 7.11280e-01
opls_320 C 6 12.01100 0.500 A 3.75000e-01 4.39320e-01
opls_321 NA 7 14.00670 -0.510 A 3.25000e-01 7.11280e-01
opls_322 C 6 12.01100 0.450 A 3.75000e-01 4.39320e-01
opls_323 CM 6 12.01100 -0.070 A 3.50000e-01 3.34720e-01
opls_324 CM 6 12.01100 0.080 A 3.50000e-01 3.34720e-01
opls_325 H 1 1.00800 0.410 A 0.00000e+00 0.00000e+00
opls_326 O 8 15.99940 -0.400 A 2.96000e-01 8.78640e-01
opls_327 H 1 1.00800 0.360 A 0.00000e+00 0.00000e+00
opls_328 O 8 15.99940 -0.420 A 2.96000e-01 8.78640e-01
opls_329 HC 1 1.00800 0.100 A 2.50000e-01 2.09200e-01
opls_330 HC 1 1.00800 0.100 A 2.50000e-01 2.09200e-01
opls_331 CT 6 12.01100 -0.140 A 3.50000e-01 3.34720e-01
opls_332 HC 1 1.00800 0.080 A 2.50000e-01 2.09200e-01
opls_333 NA 7 14.00670 -0.560 A 3.25000e-01 7.11280e-01
opls_333B N* 7 14.00670 -0.560 A 3.25000e-01 7.11280e-01
opls_334 C 6 12.01100 0.550 A 3.75000e-01 4.39320e-01
opls_335 NC 7 14.00670 -0.540 A 3.25000e-01 7.11280e-01
opls_336 CA 6 12.01100 0.460 A 3.50000e-01 3.34720e-01
opls_337 CM 6 12.01100 -0.060 A 3.50000e-01 3.34720e-01
opls_338 CM 6 12.01100 0.100 A 3.50000e-01 3.34720e-01
opls_339 H 1 1.00800 0.380 A 0.00000e+00 0.00000e+00
opls_340 O 8 15.99940 -0.480 A 2.96000e-01 8.78640e-01
opls_341 N2 7 14.00670 -0.790 A 3.25000e-01 7.11280e-01
opls_342 H 1 1.00800 0.385 A 0.00000e+00 0.00000e+00
opls_343 H 1 1.00800 0.355 A 0.00000e+00 0.00000e+00
opls_344 HC 1 1.00800 0.100 A 2.50000e-01 2.09200e-01
opls_345 H4 1 1.00800 0.100 A 2.50000e-01 2.09200e-01
opls_346 NC 7 14.00670 -0.530 A 3.25000e-01 7.11280e-01
opls_347 CQ 6 12.01100 0.220 A 3.50000e-01 3.34720e-01
opls_348 NC 7 14.00670 -0.550 A 3.25000e-01 7.11280e-01
opls_349 CB 6 12.01100 0.380 A 3.50000e-01 3.34720e-01
opls_350 CB 6 12.01100 0.150 A 3.50000e-01 3.34720e-01
opls_351 CA 6 12.01100 0.440 A 3.50000e-01 3.34720e-01
opls_352 NB 7 14.00670 -0.490 A 3.25000e-01 7.11280e-01
opls_353 CK 6 12.01100 0.200 A 3.50000e-01 3.34720e-01
opls_354 NA 7 14.00670 -0.500 A 3.25000e-01 7.11280e-01
opls_354B N* 7 14.00670 -0.500 A 3.25000e-01 7.11280e-01
opls_355 H5 1 1.00800 0.200 A 2.50000e-01 2.09200e-01
opls_356 N2 7 14.00670 -0.810 A 3.25000e-01 7.11280e-01
opls_357 H 1 1.00800 0.385 A 0.00000e+00 0.00000e+00
opls_358 H 1 1.00800 0.355 A 0.00000e+00 0.00000e+00
opls_359 H5 1 1.00800 0.200 A 2.50000e-01 2.09200e-01
opls_360 H 1 1.00800 0.350 A 0.00000e+00 0.00000e+00
opls_361 NA 7 14.00670 -0.560 A 3.25000e-01 7.11280e-01
opls_362 CA 6 12.01100 0.460 A 3.50000e-01 3.34720e-01
opls_363 NC 7 14.00670 -0.510 A 3.25000e-01 7.11280e-01
opls_364 CB 6 12.01100 0.340 A 3.50000e-01 3.34720e-01
opls_365 CB 6 12.01100 0.120 A 3.50000e-01 3.34720e-01
opls_366 C 6 12.01100 0.520 A 3.75000e-01 4.39320e-01
opls_367 H 1 1.00800 0.380 A 0.00000e+00 0.00000e+00
opls_368 N2 7 14.00670 -0.800 A 3.25000e-01 7.11280e-01
opls_369 H 1 1.00800 0.400 A 0.00000e+00 0.00000e+00
opls_370 O 8 15.99940 -0.510 A 2.96000e-01 8.78640e-01
opls_371 CT 6 12.01100 -0.010 A 3.50000e-01 3.34720e-01
opls_372 HC 1 1.00800 0.120 A 2.50000e-01 2.09200e-01
opls_373 CT 6 12.01100 -0.010 A 3.50000e-01 3.34720e-01
opls_374 HC 1 1.00800 0.140 A 2.50000e-01 2.09200e-01
opls_375 CT 6 12.01100 -0.010 A 3.50000e-01 3.34720e-01
opls_376 HC 1 1.00800 0.130 A 2.50000e-01 2.09200e-01
opls_377 NA 7 14.00670 -0.640 A 3.25000e-01 7.11280e-01
opls_377B N* 7 14.00670 -0.640 A 3.25000e-01 7.11280e-01
opls_378 C 6 12.01100 0.650 A 3.75000e-01 4.39320e-01
opls_379 NA 7 14.00670 -0.740 A 3.25000e-01 7.11280e-01
opls_380 CA 6 12.01100 0.660 A 3.50000e-01 3.34720e-01
opls_381 CM 6 12.01100 -0.060 A 3.50000e-01 3.34720e-01
opls_382 CM 6 12.01100 0.100 A 3.50000e-01 3.34720e-01
opls_383 H 1 1.00800 0.490 A 0.00000e+00 0.00000e+00
opls_384 O 8 15.99940 -0.300 A 2.96000e-01 8.78640e-01
opls_385 H 1 1.00800 0.480 A 0.00000e+00 0.00000e+00
opls_386 N2 7 14.00670 -0.810 A 3.25000e-01 7.11280e-01
opls_387 H 1 1.00800 0.460 A 0.00000e+00 0.00000e+00
opls_388 H 1 1.00800 0.430 A 0.00000e+00 0.00000e+00
opls_389 HA 1 1.00800 0.140 A 2.50000e-01 2.09200e-01
opls_390 H4 1 1.00800 0.140 A 2.50000e-01 2.09200e-01
opls_391 CT 6 12.01100 0.010 A 3.50000e-01 3.34720e-01
opls_392 HC 1 1.00800 0.160 A 2.50000e-01 2.09200e-01
opls_393 P 15 30.97376 0.780 A 3.74000e-01 8.36800e-01
opls_394 O2 8 15.99940 -0.660 A 2.96000e-01 8.78640e-01
opls_395 OS 8 15.99940 -0.430 A 3.00000e-01 7.11280e-01
opls_396 CT 6 12.01100 0.020 A 3.55000e-01 2.76144e-01
opls_400 F- 9 18.99840 -1.000 A 2.73295e-01 3.01248e+00
opls_401 Cl- 17 35.45300 -1.000 A 4.41724e-01 4.92833e-01
opls_402 Br- 35 79.90400 -1.000 A 4.62376e-01 3.76560e-01
opls_403 I- 53 126.90450 -1.000 A 5.40000e-01 2.92880e-01
opls_404 Li+ 3 6.94100 1.000 A 1.25992e-01 2.61500e+01
opls_405 Na+ 11 22.98977 1.000 A 1.89744e-01 6.72427e+00
opls_406 Li+ 3 6.94100 1.000 A 2.12645e-01 7.64793e-02
opls_407 Na+ 11 22.98977 1.000 A 3.33045e-01 1.15980e-02
opls_408 K+ 19 39.09830 1.000 A 4.93463e-01 1.37235e-03
opls_409 Rb+ 37 85.46780 1.000 A 5.62177e-01 7.15464e-04
opls_410 Cs+ 55 132.90540 1.000 A 6.71600e-01 3.38904e-04
opls_411 Mg2+ 12 24.30500 2.000 A 1.64447e-01 3.66118e+00
opls_412 Ca2+ 20 40.08000 2.000 A 2.41203e-01 1.88136e+00
opls_413 Sr2+ 38 87.62000 2.000 A 3.10269e-01 4.94658e-01
opls_414 Ba2+ 56 137.33000 2.000 A 3.81661e-01 1.97050e-01
opls_415 C3 6 12.01100 -0.400 A 4.20000e-01 1.25520e+00
opls_416 HC 1 1.00800 0.100 A 2.50000e-01 2.09200e-01
opls_417 SH 16 32.06000 -0.900 A 4.25000e-01 2.09200e+00
opls_418 C3 6 12.01100 -0.200 A 4.20000e-01 1.25520e+00
opls_419 HC 1 1.00800 0.060 A 2.50000e-01 2.09200e-01
opls_420 OH 8 15.99940 -0.980 A 3.15000e-01 1.04600e+00
opls_421 CT 6 12.01100 -1.070 A 4.20000e-01 1.25520e+00
opls_422 HC 1 1.00800 0.190 A 2.50000e-01 2.09200e-01
opls_423 CZ 6 12.01100 0.510 A 3.65000e-01 6.27600e-01
opls_424 NZ 7 14.00670 -0.820 A 3.40000e-01 1.04600e+00
opls_425 C3 6 12.01100 -0.300 A 4.20000e-01 1.25520e+00
opls_426 HC 1 1.00800 0.070 A 2.50000e-01 2.09200e-01
opls_427 N3 7 14.00670 -1.310 A 3.40000e-01 1.04600e+00
opls_428 H 1 1.00800 0.400 A 2.50000e-01 2.09200e-01
opls_429 C3 6 12.01100 -0.400 A 4.20000e-01 1.25520e+00
opls_430 HC 1 1.00800 0.080 A 2.50000e-01 2.09200e-01
opls_431 CT 6 12.01100 0.000 A 4.20000e-01 1.25520e+00
opls_432 HC 1 1.00800 0.070 A 2.50000e-01 2.09200e-01
opls_433 LP 0 0.00000 -0.980 A 0.00000e+00 0.00000e+00
opls_434 OH 8 15.99940 -1.300 A 3.20000e-01 1.04600e+00
opls_435 HO 1 1.00800 0.300 A 0.00000e+00 0.00000e+00
opls_436 U 0 0.00000 2.500 A 2.81524e-01 1.67360e+00
opls_437 OU 8 15.99940 -0.250 A 3.11815e-01 8.36800e-01
opls_440 P 15 30.97376 1.620 A 3.74000e-01 8.36800e-01
opls_441 O2 8 15.99940 -0.920 A 3.15000e-01 8.36800e-01
opls_442 OS 8 15.99940 -0.600 A 2.90000e-01 5.85760e-01
opls_443 CT 6 12.01100 0.300 A 3.50000e-01 2.76144e-01
opls_444 HC 1 1.00800 -0.030 A 2.50000e-01 1.25520e-01
opls_445 P 15 30.97376 1.920 A 3.74000e-01 8.36800e-01
opls_446 O2 8 15.99940 -1.120 A 3.15000e-01 8.36800e-01
opls_447 OS 8 15.99940 -0.700 A 2.90000e-01 5.85760e-01
opls_448 CT 6 12.01100 0.440 A 3.50000e-01 2.76144e-01
opls_449 HC 1 1.00800 -0.100 A 2.50000e-01 1.25520e-01
opls_450 P 15 30.97376 1.620 A 3.74000e-01 8.36800e-01
opls_451 O2 8 15.99940 -0.970 A 3.15000e-01 8.36800e-01
opls_452 OS 8 15.99940 -0.630 A 2.90000e-01 5.85760e-01
opls_453 CT 6 12.01100 0.280 A 3.50000e-01 2.76144e-01
opls_454 HC 1 1.00800 -0.020 A 2.50000e-01 1.25520e-01
opls_455 CT 6 12.01100 -0.510 A 3.50000e-01 2.76144e-01
opls_456 HC 1 1.00800 0.080 A 2.50000e-01 1.25520e-01
opls_457 CA 6 12.01100 -0.140 A 3.55000e-01 2.92880e-01
opls_458 CT 6 12.01100 0.320 A 3.50000e-01 2.76144e-01
opls_459 HC 1 1.00800 0.020 A 2.50000e-01 1.25520e-01
opls_460 CA 6 12.01100 -0.040 A 3.55000e-01 2.92880e-01
opls_461 CT 6 12.01100 -0.470 A 3.50000e-01 2.76144e-01
opls_462 HC 1 1.00800 0.120 A 2.50000e-01 1.25520e-01
opls_463 CA 6 12.01100 0.140 A 3.55000e-01 2.92880e-01
opls_465 C_2 6 12.01100 0.510 A 3.75000e-01 4.39320e-01
opls_466 O_2 8 15.99940 -0.430 A 2.96000e-01 8.78640e-01
opls_467 OS 8 15.99940 -0.330 A 3.00000e-01 7.11280e-01
opls_468 CT 6 12.01100 0.160 A 3.50000e-01 2.76144e-01
opls_469 HC 1 1.00800 0.030 A 2.42000e-01 6.27600e-02
opls_470 C 6 12.01100 0.635 A 3.75000e-01 4.39320e-01
opls_471 C 6 12.01100 0.625 A 3.75000e-01 4.39320e-01
opls_472 CA 6 12.01100 0.135 A 3.55000e-01 2.92880e-01
opls_473 OS 8 15.99940 -0.215 A 3.00000e-01 7.11280e-01
opls_474 SY 16 32.06000 1.480 A 3.55000e-01 1.04600e+00
opls_475 OY 8 15.99940 -0.680 A 2.96000e-01 7.11280e-01
opls_476 CT 6 12.01100 -0.540 A 3.50000e-01 2.76144e-01
opls_477 HC 1 1.00800 0.180 A 2.50000e-01 1.25520e-01
opls_478 N 7 14.00670 -1.000 A 3.25000e-01 7.11280e-01
opls_479 H 1 1.00800 0.440 A 0.00000e+00 0.00000e+00
opls_480 N 7 14.00670 -0.800 A 3.25000e-01 7.11280e-01
opls_481 H 1 1.00800 0.410 A 0.00000e+00 0.00000e+00
opls_482 CT 6 12.01100 0.180 A 3.50000e-01 2.76144e-01
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opls_545 H 1 1.00800 0.317 A 0.00000e+00 0.00000e+00
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opls_553 H 1 1.00800 0.301 A 0.00000e+00 0.00000e+00
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opls_562 H 1 1.00800 0.306 A 0.00000e+00 0.00000e+00
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opls_639 HA 1 1.00800 0.068 A 2.42000e-01 1.25520e-01
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opls_670 CT 6 12.01100 -0.168 A 3.50000e-01 2.76144e-01
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opls_676 CT 6 12.01100 -0.138 A 3.50000e-01 2.76144e-01
opls_677 CT 6 12.01100 -0.078 A 3.50000e-01 2.76144e-01
opls_678 CT 6 12.01100 -0.025 A 3.50000e-01 2.76144e-01
opls_679 CT 6 12.01100 0.035 A 3.50000e-01 2.76144e-01
opls_680 CT 6 12.01100 -0.038 A 3.50000e-01 2.76144e-01
opls_681 CT 6 12.01100 0.022 A 3.50000e-01 2.76144e-01
opls_697 Ac3+ 89 227.0300 3.000 A 3.47300e-01 2.25936e-01
opls_698 Th4+ 90 232.0400 4.000 A 3.30000e-01 2.09200e-01
opls_699 Am3+ 95 243.0600 3.000 A 3.30000e-01 2.09200e-01
opls_700 C+ 6 12.01100 0.619 A 3.55000e-01 3.17984e-01
opls_701 CT 6 12.01100 -0.395 A 3.50000e-01 2.76144e-01
opls_702 HC 1 1.00800 0.174 A 2.50000e-01 1.25520e-01
opls_703 La3+ 57 138.9100 3.000 A 3.75000e-01 2.51040e-01
opls_704 Nd3+ 60 144.2400 3.000 A 3.47300e-01 2.25936e-01
opls_705 Eu3+ 63 151.9600 3.000 A 3.30000e-01 2.09200e-01
opls_706 Gd3+ 64 157.2500 3.000 A 3.30000e-01 2.09200e-01
opls_707 Yb3+ 70 173.0400 3.000 A 2.95000e-01 1.67360e-01
opls_708 CM 6 12.01100 -0.344 A 3.55000e-01 3.17984e-01
opls_709 Cl- 17 35.45300 -0.628 A 3.40000e-01 1.25520e+00
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opls_711 CY 6 12.01100 -0.120 A 3.50000e-01 2.76144e-01
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opls_714 CA 6 12.01100 -0.230 A 3.55000e-01 2.92880e-01
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opls_716 CA 6 12.01100 -0.099 A 3.55000e-01 2.92880e-01
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opls_718 CA 6 12.01100 0.220 A 3.55000e-01 2.92880e-01
opls_719 F 9 18.99840 -0.220 A 2.85000e-01 2.55224e-01
opls_720 CA 6 12.01100 0.130 A 3.55000e-01 2.92880e-01
opls_721 F 9 18.99840 -0.130 A 2.85000e-01 2.55224e-01
opls_722 Br 35 79.90400 -0.220 A 3.47000e-01 1.96648e+00
opls_724 CA 6 12.01100 0.150 A 3.55000e-01 2.92880e-01
opls_725 CT 6 12.01100 0.450 A 3.25000e-01 2.59408e-01
opls_726 F 9 18.99840 -0.200 A 2.94000e-01 2.55224e-01
opls_727 CA 6 12.01100 0.200 A 3.55000e-01 2.92880e-01
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opls_729 CA 6 12.01100 0.200 A 3.55000e-01 2.92880e-01
opls_730 Br 35 79.90400 -0.200 A 3.47000e-01 1.96648e+00
opls_731 CA 6 12.01100 0.100 A 3.55000e-01 2.92880e-01
opls_732 I 53 126.90450 -0.100 A 3.67000e-01 2.42672e+00
opls_733 CY 6 12.01100 0.055 A 3.50000e-01 2.76144e-01
opls_734 SH 16 32.06000 -0.220 A 3.55000e-01 1.04600e+00
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opls_740 HA 1 1.00800 0.141 A 2.42000e-01 1.25520e-01
opls_741 HA 1 1.00800 0.129 A 2.42000e-01 1.25520e-01
opls_742 CA 6 12.01100 0.827 A 2.25000e-01 2.09200e-01
opls_743 N2 7 14.00670 -0.885 A 3.25000e-01 7.11280e-01
opls_744 H 1 1.00800 0.426 A 0.00000e+00 0.00000e+00
opls_745 H 1 1.00800 0.465 A 0.00000e+00 0.00000e+00
opls_746 HA 1 1.00800 0.119 A 2.42000e-01 1.25520e-01
opls_747 CT 6 12.01100 -0.020 A 3.50000e-01 2.76144e-01
opls_748 CT 6 12.01100 0.040 A 3.50000e-01 2.76144e-01
opls_749 NY 7 14.00670 -0.620 A 3.25000e-01 7.11280e-01
opls_750 NZ 7 14.00670 -0.785 A 3.25000e-01 7.11280e-01
opls_751 NY 7 14.00670 -0.785 A 3.25000e-01 7.11280e-01
opls_752 CA 6 12.01100 0.550 A 2.25000e-01 2.09200e-01
opls_753 NZ 7 14.00670 -0.560 A 3.20000e-01 7.11280e-01
opls_754 CZ 6 12.01100 0.460 A 3.30000e-01 2.76144e-01
opls_755 CT 6 12.01100 -0.080 A 3.30000e-01 2.76144e-01
opls_756 CT 6 12.01100 -0.020 A 3.30000e-01 2.76144e-01
opls_757 CT 6 12.01100 0.040 A 3.30000e-01 2.76144e-01
opls_758 CT 6 12.01100 0.100 A 3.30000e-01 2.76144e-01
opls_759 HC 1 1.00800 0.060 A 2.50000e-01 6.27600e-02
opls_760 NO 7 14.00670 0.540 A 3.25000e-01 5.02080e-01
opls_761 ON 8 15.99940 -0.370 A 2.96000e-01 7.11280e-01
opls_762 CT 6 12.01100 0.020 A 3.50000e-01 2.76144e-01
opls_763 HC 1 1.00800 0.060 A 2.50000e-01 6.27600e-02
opls_764 CT 6 12.01100 0.080 A 3.50000e-01 2.76144e-01
opls_765 CT 6 12.01100 0.140 A 3.50000e-01 2.76144e-01
opls_766 CT 6 12.01100 0.200 A 3.50000e-01 2.76144e-01
opls_767 NO 7 14.00670 0.650 A 3.25000e-01 5.02080e-01
opls_768 CA 6 12.01100 0.090 A 3.55000e-01 2.92880e-01
opls_771 O 8 15.99940 -0.500 A 2.96000e-01 8.78640e-01
opls_772 C 6 12.01100 0.860 A 3.75000e-01 4.39320e-01
opls_773 OS 8 15.99940 -0.450 A 3.00000e-01 7.11280e-01
opls_774 CT 6 12.01100 0.210 A 3.50000e-01 2.76144e-01
opls_775 CT 6 12.01100 0.160 A 3.50000e-01 2.76144e-01
opls_776 CT 6 12.01100 -0.100 A 3.50000e-01 2.76144e-01
opls_777 HC 1 1.00800 0.030 A 2.42000e-01 6.27600e-02
opls_778 HC 1 1.00800 0.030 A 2.42000e-01 6.27600e-02
opls_779 HC 1 1.00800 0.060 A 2.42000e-01 6.27600e-02
opls_781 P+ 15 30.97376 0.968 A 3.74000e-01 8.36800e-01
opls_782 CT 6 12.01100 -0.508 A 3.50000e-01 2.76144e-01
opls_783 CT 6 12.01100 -0.008 A 3.50000e-01 2.76144e-01
opls_784 HC 1 1.00800 0.172 A 2.50000e-01 1.25520e-01
opls_785 P 15 30.97376 1.340 A 3.74000e-01 8.36800e-01
opls_786 F 9 18.99840 -0.390 A 3.11810e-01 2.55224e-01
opls_787 N 7 14.00670 0.794 A 3.15000e-01 7.11280e-01
opls_788 O 8 15.99940 -0.598 A 2.86000e-01 8.78640e-01
opls_795 OW 8 15.99940 0.000 A 3.21500e-01 5.85760e-01
opls_796 HW 1 1.00800 0.511 A 0.00000e+00 0.00000e+00
opls_797 LP 0 0.00000 -1.022 A 0.00000e+00 0.00000e+00
opls_900 NT 7 14.00670 -0.900 A 3.30000e-01 7.11280e-01
opls_901 NT 7 14.00670 -0.780 A 3.30000e-01 7.11280e-01
opls_902 NT 7 14.00670 -0.630 A 3.30000e-01 7.11280e-01
opls_903 CT 6 12.01100 0.000 A 3.50000e-01 2.76144e-01
opls_904 CT 6 12.01100 0.020 A 3.50000e-01 2.76144e-01
opls_905 CT 6 12.01100 0.030 A 3.50000e-01 2.76144e-01
opls_906 CT 6 12.01100 0.060 A 3.50000e-01 2.76144e-01
opls_906B CT_2 6 12.01100 0.060 A 3.50000e-01 2.76144e-01
opls_907 CT 6 12.01100 0.080 A 3.50000e-01 2.76144e-01
opls_908 CT 6 12.01100 0.090 A 3.50000e-01 2.76144e-01
opls_909 H 1 1.00800 0.360 A 0.00000e+00 0.00000e+00
opls_910 H 1 1.00800 0.380 A 0.00000e+00 0.00000e+00
opls_911 HC 1 1.00800 0.060 A 2.50000e-01 6.27600e-02
opls_912 CT 6 12.01100 0.120 A 3.50000e-01 2.76144e-01
opls_912B CT_2 6 12.01100 0.120 A 3.50000e-01 2.76144e-01
opls_913 CT 6 12.01100 0.180 A 3.50000e-01 2.76144e-01
opls_914 CT 6 12.01100 0.140 A 3.50000e-01 2.76144e-01
opls_915 CT 6 12.01100 0.150 A 3.50000e-01 2.76144e-01
opls_916 CA 6 12.01100 0.180 A 3.55000e-01 2.92880e-01
opls_917 CA 6 12.01100 0.200 A 3.55000e-01 2.92880e-01
opls_918 CA 6 12.01100 0.210 A 3.55000e-01 2.92880e-01
opls_925 CZ 6 12.01100 -0.210 A 3.30000e-01 3.59824e-01
opls_926 HC 1 1.00800 0.200 A 2.42000e-01 6.27600e-02
opls_927 CZ 6 12.01100 0.010 A 3.30000e-01 8.78640e-01
opls_928 CZ 6 12.01100 0.010 A 3.30000e-01 5.64840e-01
opls_929 CZ 6 12.01100 0.010 A 3.30000e-01 4.18400e-01
opls_930 HC 1 1.00800 0.060 A 2.50000e-01 6.27600e-02
opls_931 CZ 6 12.01100 0.000 A 3.30000e-01 8.78640e-01
opls_940 N3 7 14.00670 -0.100 A 3.25000e-01 7.11280e-01
opls_941 H3 1 1.00800 0.290 A 0.00000e+00 0.00000e+00
opls_942 CT 6 12.01100 0.090 A 3.50000e-01 2.76144e-01
opls_943 CT 6 12.01100 0.150 A 3.50000e-01 2.76144e-01
opls_944 CT 6 12.01100 0.210 A 3.50000e-01 2.76144e-01
opls_945 CT 6 12.01100 0.270 A 3.50000e-01 2.76144e-01
opls_950 HC 1 1.00800 0.074 A 2.50000e-01 1.25520e-01
opls_951 CT 6 12.01100 -0.029 A 3.50000e-01 2.76144e-01
opls_952 C 6 12.01100 0.700 A 3.75000e-01 4.39320e-01
opls_953 N3 7 14.00670 -0.352 A 3.25000e-01 7.11280e-01
opls_954 O2 8 15.99940 -0.709 A 2.96000e-01 8.78640e-01
opls_955 H3 1 1.00800 0.317 A 0.00000e+00 0.00000e+00
opls_956 F 9 18.99840 -0.220 A 2.94000e-01 2.55224e-01
opls_957 CT 6 12.01100 0.020 A 3.50000e-01 2.76144e-01
opls_958 HC 1 1.00800 0.100 A 2.50000e-01 1.25520e-01
opls_959 CT 6 12.01100 0.120 A 3.50000e-01 2.76144e-01
opls_960 CT 6 12.01100 0.220 A 3.50000e-01 2.76144e-01
opls_961 CT 6 12.01100 0.360 A 3.50000e-01 2.76144e-01
opls_962 CT 6 12.01100 0.240 A 3.50000e-01 2.76144e-01
opls_963 CT 6 12.01100 0.120 A 3.50000e-01 2.76144e-01
opls_964 CT 6 12.01100 0.480 A 3.50000e-01 4.05848e-01
opls_965 F 9 18.99840 -0.120 A 2.95000e-01 2.21752e-01
; special dummy-type particles
MNH3 MNH3 0 0.00000 0.000 A 0.00000e+00 0.00000e+00
MNH2 MNH2 0 0.00000 0.000 A 0.00000e+00 0.00000e+00
MCH3A MCH3A 0 0.00000 0.000 A 0.00000e+00 0.00000e+00
MCH3B MCH3B 0 0.00000 0.000 A 0.00000e+00 0.00000e+00
MW MW 0 0.00000 0.000 D 0.00000e+00 0.00000e+00
; tip4p-EW
HW_tip4pew 1 1.008 0.0000 A 0.00000e+00 0.00000e+00
OW_tip4pew 8 16.00 0.0000 A 3.16435e-01 6.80946e-01
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