[ atomtypes ] ; 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_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 4.02000e-01 2.97064e+00 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 4.07000e-01 2.09200e-03 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 opls_483 HC 1 1.00800 0.030 A 2.50000e-01 1.25520e-01 opls_484 CT 6 12.01100 0.390 A 3.50000e-01 2.76144e-01 opls_485 HC 1 1.00800 -0.060 A 2.50000e-01 1.25520e-01 opls_486 CT 6 12.01100 -0.180 A 3.50000e-01 2.76144e-01 opls_487 HC 1 1.00800 0.060 A 2.50000e-01 1.25520e-01 opls_488 CA 6 12.01100 0.000 A 3.55000e-01 2.92880e-01 opls_490 CT 6 12.01100 0.190 A 3.50000e-01 2.76144e-01 opls_491 CT 6 12.01100 0.220 A 3.50000e-01 2.76144e-01 opls_492 CT 6 12.01100 0.250 A 3.50000e-01 2.76144e-01 opls_493 SY2 16 32.06000 1.374 A 3.55000e-01 1.04600e+00 opls_494 OY 8 15.99940 -0.687 A 2.96000e-01 7.11280e-01 opls_496 SZ 16 32.06000 0.130 A 3.56000e-01 1.65268e+00 opls_497 OY 8 15.99940 -0.420 A 2.93000e-01 1.17152e+00 opls_498 CT 6 12.01100 -0.035 A 3.50000e-01 2.76144e-01 opls_499 CT 6 12.01100 0.025 A 3.50000e-01 2.76144e-01 opls_500 C* 6 12.01100 0.075 A 3.55000e-01 2.92880e-01 opls_501 CB 6 12.01100 -0.055 A 3.55000e-01 2.92880e-01 opls_502 CN 6 12.01100 0.130 A 3.55000e-01 2.92880e-01 opls_503 NA 7 14.00670 -0.570 A 3.25000e-01 7.11280e-01 opls_504 H 1 1.00800 0.420 A 0.00000e+00 0.00000e+00 opls_505 CT 6 12.01100 -0.005 A 3.50000e-01 2.76144e-01 opls_506 CR 6 12.01100 0.182 A 3.55000e-01 2.92880e-01 opls_507 CV 6 12.01100 0.504 A 3.55000e-01 2.92880e-01 opls_508 CW 6 12.01100 -0.261 A 3.55000e-01 2.92880e-01 opls_509 CR 6 12.01100 0.385 A 3.55000e-01 2.92880e-01 opls_510 CX 6 12.01100 0.215 A 3.55000e-01 2.92880e-01 opls_511 NB 7 14.00670 -0.564 A 3.25000e-01 7.11280e-01 opls_512 NA 7 14.00670 -0.540 A 3.25000e-01 7.11280e-01 opls_513 H 1 1.00800 0.460 A 0.00000e+00 0.00000e+00 opls_514 CW 6 12.01100 -0.115 A 3.55000e-01 2.92880e-01 opls_515 CT 6 12.01100 0.055 A 3.50000e-01 2.76144e-01 opls_516 CT 6 12.01100 0.115 A 3.50000e-01 2.76144e-01 opls_517 CM 6 12.01100 -0.030 A 3.55000e-01 3.17984e-01 opls_518 CM 6 12.01100 0.085 A 3.55000e-01 3.17984e-01 opls_520 NC 7 14.00670 -0.678 A 3.25000e-01 7.11280e-01 opls_521 CA 6 12.01100 0.473 A 3.55000e-01 2.92880e-01 opls_522 CA 6 12.01100 -0.447 A 3.55000e-01 2.92880e-01 opls_523 CA 6 12.01100 0.227 A 3.55000e-01 2.92880e-01 opls_524 HA 1 1.00800 0.012 A 2.42000e-01 1.25520e-01 opls_525 HA 1 1.00800 0.155 A 2.42000e-01 1.25520e-01 opls_526 HA 1 1.00800 0.065 A 2.42000e-01 1.25520e-01 opls_527 NC 7 14.00670 -0.468 A 3.25000e-01 7.11280e-01 opls_528 CA 6 12.01100 0.192 A 3.55000e-01 2.92880e-01 opls_529 HA 1 1.00800 0.042 A 2.42000e-01 1.25520e-01 opls_530 NC 7 14.00670 -0.839 A 3.25000e-01 7.11280e-01 opls_531 CQ 6 12.01100 0.874 A 3.55000e-01 2.92880e-01 opls_532 CA 6 12.01100 0.653 A 3.55000e-01 2.92880e-01 opls_533 CA 6 12.01100 -0.689 A 3.55000e-01 2.92880e-01 opls_534 HA 1 1.00800 -0.032 A 2.42000e-01 1.25520e-01 opls_535 HA 1 1.00800 0.011 A 2.42000e-01 1.25520e-01 opls_536 HA 1 1.00800 0.197 A 2.42000e-01 1.25520e-01 opls_537 NC 7 14.00670 -0.331 A 3.25000e-01 7.11280e-01 opls_538 CA 6 12.01100 0.378 A 3.55000e-01 2.92880e-01 opls_539 CA 6 12.01100 -0.160 A 3.55000e-01 2.92880e-01 opls_540 HA 1 1.00800 -0.009 A 2.42000e-01 1.25520e-01 opls_541 HA 1 1.00800 0.122 A 2.42000e-01 1.25520e-01 opls_542 NA 7 14.00670 -0.239 A 3.25000e-01 7.11280e-01 opls_543 CW 6 12.01100 -0.163 A 3.55000e-01 2.92880e-01 opls_544 CS 6 12.01100 -0.149 A 3.55000e-01 2.92880e-01 opls_545 H 1 1.00800 0.317 A 0.00000e+00 0.00000e+00 opls_546 HA 1 1.00800 0.155 A 2.42000e-01 1.25520e-01 opls_547 HA 1 1.00800 0.118 A 2.42000e-01 1.25520e-01 opls_548 NA 7 14.00670 -0.059 A 3.25000e-01 7.11280e-01 opls_549 NB 7 14.00670 -0.491 A 3.25000e-01 7.11280e-01 opls_550 CU 6 12.01100 0.246 A 3.55000e-01 2.92880e-01 opls_551 CA 6 12.01100 -0.320 A 3.55000e-01 2.92880e-01 opls_552 CW 6 12.01100 -0.034 A 3.55000e-01 2.92880e-01 opls_553 H 1 1.00800 0.301 A 0.00000e+00 0.00000e+00 opls_554 HA 1 1.00800 0.072 A 2.42000e-01 1.25520e-01 opls_555 HA 1 1.00800 0.150 A 2.42000e-01 1.25520e-01 opls_556 HA 1 1.00800 0.135 A 2.42000e-01 1.25520e-01 opls_557 NA 7 14.00670 -0.257 A 3.25000e-01 7.11280e-01 opls_558 CR 6 12.01100 0.275 A 3.55000e-01 2.92880e-01 opls_559 NB 7 14.00670 -0.563 A 3.25000e-01 7.11280e-01 opls_560 CV 6 12.01100 0.185 A 3.55000e-01 2.92880e-01 opls_561 CW 6 12.01100 -0.286 A 3.55000e-01 2.92880e-01 opls_562 H 1 1.00800 0.306 A 0.00000e+00 0.00000e+00 opls_563 HA 1 1.00800 0.078 A 2.42000e-01 1.25520e-01 opls_564 HA 1 1.00800 0.075 A 2.42000e-01 1.25520e-01 opls_565 HA 1 1.00800 0.187 A 2.42000e-01 1.25520e-01 opls_566 OS 8 15.99940 -0.190 A 2.90000e-01 5.85760e-01 opls_567 CW 6 12.01100 -0.019 A 3.55000e-01 2.92880e-01 opls_568 CS 6 12.01100 -0.154 A 3.55000e-01 3.17984e-01 opls_569 HA 1 1.00800 0.142 A 2.42000e-01 1.25520e-01 opls_570 HA 1 1.00800 0.126 A 2.42000e-01 1.25520e-01 opls_571 OS 8 15.99940 -0.257 A 2.90000e-01 5.85760e-01 opls_572 CR 6 12.01100 0.511 A 3.55000e-01 2.92880e-01 opls_573 NB 7 14.00670 -0.590 A 3.25000e-01 7.11280e-01 opls_574 CV 6 12.01100 0.169 A 3.55000e-01 2.92880e-01 opls_575 CW 6 12.01100 -0.148 A 3.55000e-01 2.92880e-01 opls_576 HA 1 1.00800 0.043 A 2.42000e-01 1.25520e-01 opls_577 HA 1 1.00800 0.091 A 2.42000e-01 1.25520e-01 opls_578 HA 1 1.00800 0.181 A 2.42000e-01 1.25520e-01 opls_579 OS 8 15.99940 -0.122 A 2.90000e-01 5.85760e-01 opls_580 NB 7 14.00670 -0.413 A 3.25000e-01 7.11280e-01 opls_581 CU 6 12.01100 0.405 A 3.55000e-01 2.92880e-01 opls_582 CA 6 12.01100 -0.455 A 3.55000e-01 2.92880e-01 opls_583 CW 6 12.01100 0.250 A 3.55000e-01 2.92880e-01 opls_584 HA 1 1.00800 0.053 A 2.42000e-01 1.25520e-01 opls_585 HA 1 1.00800 0.184 A 2.42000e-01 1.25520e-01 opls_586 HA 1 1.00800 0.098 A 2.42000e-01 1.25520e-01 opls_587 NA 7 14.00670 -0.500 A 3.25000e-01 7.11280e-01 opls_588 CW 6 12.01100 0.001 A 3.55000e-01 2.92880e-01 opls_589 CS 6 12.01100 -0.390 A 3.55000e-01 2.92880e-01 opls_590 CA 6 12.01100 -0.270 A 3.55000e-01 2.92880e-01 opls_591 CA 6 12.01100 -0.127 A 3.55000e-01 2.92880e-01 opls_592 CA 6 12.01100 -0.108 A 3.55000e-01 2.92880e-01 opls_593 CA 6 12.01100 -0.258 A 3.55000e-01 2.92880e-01 opls_594 CN 6 12.01100 0.220 A 3.55000e-01 2.92880e-01 opls_595 CB 6 12.01100 0.225 A 3.55000e-01 2.92880e-01 opls_596 H 1 1.00800 0.376 A 0.00000e+00 0.00000e+00 opls_597 HA 1 1.00800 0.147 A 2.42000e-01 1.25520e-01 opls_598 HA 1 1.00800 0.172 A 2.42000e-01 1.25520e-01 opls_599 HA 1 1.00800 0.155 A 2.42000e-01 1.25520e-01 opls_600 HA 1 1.00800 0.107 A 2.42000e-01 1.25520e-01 opls_601 HA 1 1.00800 0.110 A 2.42000e-01 1.25520e-01 opls_602 HA 1 1.00800 0.140 A 2.42000e-01 1.25520e-01 opls_603 NC 7 14.00670 -0.694 A 3.25000e-01 7.11280e-01 opls_604 CA 6 12.01100 0.425 A 3.55000e-01 2.92880e-01 opls_605 CA 6 12.01100 -0.359 A 3.55000e-01 2.92880e-01 opls_606 CA 6 12.01100 -0.008 A 3.55000e-01 2.92880e-01 opls_607 CA 6 12.01100 -0.197 A 3.55000e-01 2.92880e-01 opls_608 CA 6 12.01100 -0.112 A 3.55000e-01 2.92880e-01 opls_609 CA 6 12.01100 -0.070 A 3.55000e-01 2.92880e-01 opls_610 CA 6 12.01100 -0.307 A 3.55000e-01 2.92880e-01 opls_611 CA 6 12.01100 0.563 A 3.55000e-01 2.92880e-01 opls_612 CA 6 12.01100 -0.051 A 3.55000e-01 2.92880e-01 opls_613 HA 1 1.00800 0.028 A 2.42000e-01 1.25520e-01 opls_614 HA 1 1.00800 0.146 A 2.42000e-01 1.25520e-01 opls_615 HA 1 1.00800 0.119 A 2.42000e-01 1.25520e-01 opls_616 HA 1 1.00800 0.133 A 2.42000e-01 1.25520e-01 opls_617 HA 1 1.00800 0.113 A 2.42000e-01 1.25520e-01 opls_618 HA 1 1.00800 0.114 A 2.42000e-01 1.25520e-01 opls_619 HA 1 1.00800 0.157 A 2.42000e-01 1.25520e-01 opls_620 NC 7 14.00670 -0.760 A 3.25000e-01 7.11280e-01 opls_621 CQ 6 12.01100 0.679 A 3.55000e-01 2.92880e-01 opls_622 NC 7 14.00670 -0.788 A 3.25000e-01 7.11280e-01 opls_623 CB 6 12.01100 0.736 A 3.55000e-01 2.92880e-01 opls_624 CB 6 12.01100 0.038 A 3.55000e-01 2.92880e-01 opls_625 CA 6 12.01100 0.343 A 3.55000e-01 2.92880e-01 opls_626 NB 7 14.00670 -0.642 A 3.25000e-01 7.11280e-01 opls_627 CK 6 12.01100 0.452 A 3.55000e-01 2.92880e-01 opls_628 NA 7 14.00670 -0.682 A 3.25000e-01 7.11280e-01 opls_629 HA 1 1.00800 0.024 A 2.42000e-01 1.25520e-01 opls_630 HA 1 1.00800 0.101 A 2.42000e-01 1.25520e-01 opls_631 HA 1 1.00800 0.086 A 2.42000e-01 1.25520e-01 opls_632 H 1 1.00800 0.413 A 0.00000e+00 0.00000e+00 opls_633 S 16 32.06000 -0.030 A 3.55000e-01 1.04600e+00 opls_634 CR 6 12.01100 0.242 A 3.55000e-01 2.92880e-01 opls_635 NB 7 14.00670 -0.515 A 3.25000e-01 7.11280e-01 opls_636 CV 6 12.01100 0.228 A 3.55000e-01 2.92880e-01 opls_637 CW 6 12.01100 -0.299 A 3.55000e-01 2.92880e-01 opls_638 HA 1 1.00800 0.101 A 2.42000e-01 1.25520e-01 opls_639 HA 1 1.00800 0.068 A 2.42000e-01 1.25520e-01 opls_640 HA 1 1.00800 0.205 A 2.42000e-01 1.25520e-01 opls_641 NC 7 14.00670 -0.951 A 3.25000e-01 7.11280e-01 opls_642 CQ 6 12.01100 0.965 A 3.55000e-01 2.92880e-01 opls_643 HA 1 1.00800 -0.014 A 2.42000e-01 1.25520e-01 opls_644 CA 6 12.01100 0.130 A 3.55000e-01 2.92880e-01 opls_645 CT 6 12.01100 0.052 A 3.50000e-01 2.76144e-01 opls_646 NC 7 14.00670 -0.599 A 3.25000e-01 7.11280e-01 opls_647 CA 6 12.01100 0.392 A 3.55000e-01 2.92880e-01 opls_648 CA 6 12.01100 -0.348 A 3.55000e-01 2.92880e-01 opls_649 CA 6 12.01100 0.020 A 3.55000e-01 2.92880e-01 opls_650 CA 6 12.01100 -0.042 A 3.55000e-01 2.92880e-01 opls_651 CA 6 12.01100 0.347 A 3.55000e-01 2.92880e-01 opls_652 CA 6 12.01100 -0.196 A 3.55000e-01 2.92880e-01 opls_653 HA 1 1.00800 0.032 A 2.42000e-01 1.25520e-01 opls_654 HA 1 1.00800 0.146 A 2.42000e-01 1.25520e-01 opls_655 HA 1 1.00800 0.108 A 2.42000e-01 1.25520e-01 opls_656 HA 1 1.00800 0.140 A 2.42000e-01 1.25520e-01 opls_670 CT 6 12.01100 -0.168 A 3.50000e-01 2.76144e-01 opls_671 CT 6 12.01100 -0.108 A 3.50000e-01 2.76144e-01 opls_672 CT 6 12.01100 -0.189 A 3.50000e-01 2.76144e-01 opls_673 CT 6 12.01100 -0.129 A 3.50000e-01 2.76144e-01 opls_674 CT 6 12.01100 -0.169 A 3.50000e-01 2.76144e-01 opls_675 CT 6 12.01100 -0.109 A 3.50000e-01 2.76144e-01 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 opls_710 HC 1 1.00800 0.200 A 2.42000e-01 1.25520e-01 opls_711 CY 6 12.01100 -0.120 A 3.50000e-01 2.76144e-01 opls_712 CY 6 12.01100 -0.060 A 3.50000e-01 2.76144e-01 opls_713 CY 6 12.01100 0.000 A 3.50000e-01 2.76144e-01 opls_714 CA 6 12.01100 -0.230 A 3.55000e-01 2.92880e-01 opls_715 HA 1 1.00800 0.030 A 2.42000e-01 1.25520e-01 opls_716 CA 6 12.01100 -0.099 A 3.55000e-01 2.92880e-01 opls_717 HA 1 1.00800 0.099 A 2.42000e-01 1.25520e-01 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 opls_728 F 9 18.99840 -0.200 A 2.85000e-01 2.55224e-01 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 opls_735 CA 6 12.01100 0.065 A 3.55000e-01 2.92880e-01 opls_736 CA 6 12.01100 0.013 A 3.55000e-01 2.92880e-01 opls_737 CA 6 12.01100 -0.106 A 3.55000e-01 2.92880e-01 opls_738 CA 6 12.01100 -0.090 A 3.55000e-01 2.92880e-01 opls_739 CA 6 12.01100 -0.119 A 3.55000e-01 2.92880e-01 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 A 0.00000e+00 0.00000e+00 ; These ion atomtypes are NOT part of OPLS, but since they are ; needed for some proteins. Cu2+ Cu2+ 29 63.54600 2.000 A 2.08470e-01 4.76976e+00 Fe2+ Fe2+ 26 55.84700 2.000 A 2.59400e-01 5.43920e-02 ; Added by DvdS 05/2005 copied from GROMACS force field. SI SI 14 28.08000 0.000 A 3.38550e-01 2.44704e+00