#number of pseudo atoms
126
#type      print   as    chem  oxidation   mass        charge   polarization B-factor radii  connectivity anisotropic anisotropic-type   tinker-type
C          yes      C     C     0         12.01070    0.0      0.0          1.0      0.770  0            0           relative           0
O          yes      O     O     0         15.99940    0.0      0.0          1.0      0.730  0            0           relative           0
H          yes      H     H     0          1.00794    0.0      0.0          1.0      0.320  0            0           relative           0
N          yes      N     N     0         14.00670    0.0      0.0          1.0      0.750  0            0           relative           0
F          yes      F     F     0         18.99840    0.0      0.0          1.0      0.720  0            0           relative           0
Na         yes     Na    Na     0         22.98977    0.0      0.0          1.0      1.540  0            0           relative           0
Mg         yes     Mg    Mg     0         24.30500    0.0      0.0          1.0      1.360  0            0           relative           0
Al         yes     Al    Al     0         26.98154    0.0      0.0          1.0      1.180  0            0           relative           0
Si         yes     Si    Si     0         28.08550    0.0      0.0          1.0      1.110  0            0           relative           0
P          yes      P     P     0         30.97376    0.0      0.0          1.0      1.060  0            0           relative           0
S          yes      S     S     0         32.06500    0.0      0.0          1.0      1.020  0            0           relative           0
Cl         yes     Cl    Cl     0         35.45300    0.0      0.0          1.0      0.990  0            0           relative           0
K          yes      K     K     0         39.09830    0.0      0.0          1.0      2.030  0            0           relative           0
Ca         yes     Ca    Ca     0         40.07800    0.0      0.0          1.0      1.740  0            0           relative           0
Sc         yes     Sc    Sc     0         44.95591    0.0      0.0          1.0      1.440  0            0           relative           0
Ti         yes     Ti    Ti     0         47.86700    0.0      0.0          1.0      1.320  0            0           relative           0
V          yes      V     V     0         50.94150    0.0      0.0          1.0      1.220  0            0           relative           0
Cr         yes     Cr    Cr     0         51.99610    0.0      0.0          1.0      1.180  0            0           relative           0
Mn         yes     Mn    Mn     0         54.93805    0.0      0.0          1.0      1.170  0            0           relative           0
Fe         yes     Fe    Fe     0         55.84500    0.0      0.0          1.0      1.170  0            0           relative           0
Co         yes     Co    Co     0         58.93319    0.0      0.0          1.0      1.160  0            0           relative           0
Ni         yes     Ni    Ni     0         58.69340    0.0      0.0          1.0      1.150  0            0           relative           0
Cu         yes     Cu    Cu     0         63.54600    0.0      0.0          1.0      1.170  0            0           relative           0
Zn         yes     Zn    Zn     0         65.40900    0.0      0.0          1.0      1.250  0            0           relative           0
Zr         yes     Zr    Zr     0         91.22400    0.0      0.0          1.0      1.450  0            0           relative           0
Mo         yes     Mo    Mo     0         95.94000    0.0      0.0          1.0      1.300  0            0           relative           0
Be         yes     Be    Be     0          9.01218    0.0      0.0          1.0      0.900  0            0           relative           0
B          yes      B     B     0         10.81100    0.0      0.0          1.0      0.820  0            0           relative           0
Ga         yes     Ga    Ga     0         69.72300    0.0      0.0          1.0      1.260  0            0           relative           0
Ge         yes     Ge    Ge     0         72.64000    0.0      0.0          1.0      1.220  0            0           relative           0
As         yes     As    As     0         74.92160    0.0      0.0          1.0      1.200  0            0           relative           0
Se         yes     Se    Se     0         78.96000    0.0      0.0          1.0      1.160  0            0           relative           0
Br         yes     Br    Br     0         79.90400    0.0      0.0          1.0      1.140  0            0           relative           0
Rb         yes     Rb    Rb     0         85.46780    0.0      0.0          1.0      2.160  0            0           relative           0
Sr         yes     Sr    Sr     0         87.62000    0.0      0.0          1.0      1.910  0            0           relative           0
Y          yes      Y     Y     0         88.90585    0.0      0.0          1.0      1.620  0            0           relative           0
Nb         yes     Nb    Nb     0         92.90638    0.0      0.0          1.0      1.340  0            0           relative           0
Tc         yes     Tc    Tc     0         98.90630    0.0      0.0          1.0      1.270  0            0           relative           0
Ru         yes     Ru    Ru     0        101.07000    0.0      0.0          1.0      1.250  0            0           relative           0
Rh         yes     Rh    Rh     0        102.90550    0.0      0.0          1.0      1.250  0            0           relative           0
Pd         yes     Pd    Pd     0        106.42000    0.0      0.0          1.0      1.280  0            0           relative           0
Ag         yes     Ag    Ag     0        107.86820    0.0      0.0          1.0      1.340  0            0           relative           0
Cd         yes     Cd    Cd     0        112.41100    0.0      0.0          1.0      1.480  0            0           relative           0
In         yes     In    In     0        114.81800    0.0      0.0          1.0      1.440  0            0           relative           0
Sn         yes     Sn    Sn     0        118.71000    0.0      0.0          1.0      1.410  0            0           relative           0
Sb         yes     Sb    Sb     0        121.76000    0.0      0.0          1.0      1.400  0            0           relative           0
Te         yes     Te    Te     0        127.60000    0.0      0.0          1.0      1.360  0            0           relative           0
Cs         yes     Cs    Cs     0        132.90545    0.0      0.0          1.0      2.350  0            0           relative           0
Ba         yes     Ba    Ba     0        137.32700    0.0      0.0          1.0      1.980  0            0           relative           0
La         yes     La    La     0        138.90547    0.0      0.0          1.0      1.690  0            0           relative           0
Ce         yes     Ce    Ce     0        140.11600    0.0      0.0          1.0      1.650  0            0           relative           0
Pr         yes     Pr    Pr     0        140.90465    0.0      0.0          1.0      1.650  0            0           relative           0
Nd         yes     Nd    Nd     0        144.24200    0.0      0.0          1.0      1.640  0            0           relative           0
Pm         yes     Pm    Pm     0        146.91510    0.0      0.0          1.0      1.630  0            0           relative           0
Sm         yes     Sm    Sm     0        150.36000    0.0      0.0          1.0      1.620  0            0           relative           0
Eu         yes     Eu    Eu     0        151.96400    0.0      0.0          1.0      1.850  0            0           relative           0
Gd         yes     Gd    Gd     0        157.25000    0.0      0.0          1.0      1.610  0            0           relative           0
Tb         yes     Tb    Tb     0        158.92535    0.0      0.0          1.0      1.590  0            0           relative           0
Dy         yes     Dy    Dy     0        162.50000    0.0      0.0          1.0      1.590  0            0           relative           0
Ho         yes     Ho    Ho     0        164.93032    0.0      0.0          1.0      1.580  0            0           relative           0
Er         yes     Er    Er     0        167.25900    0.0      0.0          1.0      1.570  0            0           relative           0
Tm         yes     Tm    Tm     0        168.93421    0.0      0.0          1.0      1.560  0            0           relative           0
Yb         yes     Yb    Yb     0        173.04000    0.0      0.0          1.0      1.740  0            0           relative           0
Lu         yes     Lu    Lu     0        174.96700    0.0      0.0          1.0      1.560  0            0           relative           0
Hf         yes     Hf    Hf     0        178.49000    0.0      0.0          1.0      1.440  0            0           relative           0
Ta         yes     Ta    Ta     0        180.94790    0.0      0.0          1.0      1.340  0            0           relative           0
W          yes      W     W     0        183.84000    0.0      0.0          1.0      1.300  0            0           relative           0
Re         yes     Re    Re     0        186.20700    0.0      0.0          1.0      1.280  0            0           relative           0
Os         yes     Os    Os     0        190.23000    0.0      0.0          1.0      1.260  0            0           relative           0
Ir         yes     Ir    Ir     0        192.21700    0.0      0.0          1.0      1.270  0            0           relative           0
Pt         yes     Pt    Pt     0        195.08400    0.0      0.0          1.0      1.300  0            0           relative           0
Au         yes     Au    Au     0        196.96657    0.0      0.0          1.0      1.340  0            0           relative           0
Hg         yes     Hg    Hg     0        200.59000    0.0      0.0          1.0      1.490  0            0           relative           0
Tl         yes     Tl    Tl     0        204.38330    0.0      0.0          1.0      1.480  0            0           relative           0
Pb         yes     Pb    Pb     0        207.20000    0.0      0.0          1.0      1.470  0            0           relative           0
Bi         yes     Bi    Bi     0        208.98040    0.0      0.0          1.0      1.460  0            0           relative           0
Po         yes     Po    Po     0        208.98240    0.0      0.0          1.0      1.460  0            0           relative           0
At         yes     At    At     0        209.98710    0.0      0.0          1.0      1.450  0            0           relative           0
Rn         yes     Rn    Rn     0        222.01760    0.0      0.0          1.0      2.000  0            0           relative           0
Ra         yes     Ra    Ra     0        226.02540    0.0      0.0          1.0      2.000  0            0           relative           0
Ac         yes     Ac    Ac     0        227.02780    0.0      0.0          1.0      2.000  0            0           relative           0
Th         yes     Th    Th     0        232.03806    0.0      0.0          1.0      1.650  0            0           relative           0
Pa         yes     Pa    Pa     0        231.03588    0.0      0.0          1.0      2.000  0            0           relative           0
U          yes      U     U     0        238.02891    0.0      0.0          1.0      1.420  0            0           relative           0
Np         yes     Np    Np     0        237.04820    0.0      0.0          1.0      2.000  0            0           relative           0
Pu         yes     Pu    Pu     0        244.06420    0.0      0.0          1.0      2.000  0            0           relative           0
Am         yes     Am    Am     0        243.06140    0.0      0.0          1.0      2.000  0            0           relative           0
Cm         yes     Cm    Cm     0        247.07030    0.0      0.0          1.0      2.000  0            0           relative           0
Bk         yes     Bk    Bk     0        247.07030    0.0      0.0          1.0      2.000  0            0           relative           0
Cf         yes     Cf    Cf     0        251.07960    0.0      0.0          1.0      2.000  0            0           relative           0
Es         yes     Es    Es     0        252.08290    0.0      0.0          1.0      2.000  0            0           relative           0
Fm         yes     Fm    Fm     0        257.09510    0.0      0.0          1.0      2.000  0            0           relative           0
Md         yes     Md    Md     0        258.09510    0.0      0.0          1.0      2.000  0            0           relative           0
No         yes     No    No     0        259.10090    0.0      0.0          1.0      2.000  0            0           relative           0
He         yes     He    He    0           4.00260    0.0      0.0          1.0      1.0    0            0           relative           0
O_co2      yes     O     O     0          15.99940   -0.35     0.0          1.0      0.68   0            0           relative           0
C_co2      yes     C     C     0          12.01070    0.70     0.0          1.0      0.720  0            0           relative           0
N_n2       yes     N     N     0          14.00674   -0.405    0.0          1.0      0.7    0            0           relative           0
N_com      no      N     -     0           0.00000    0.810    0.0          1.0      0.7    0            0           relative           0
O_o2       yes     O     O     0          15.99940   -0.112    0.0          1.0      0.7    0            0           relative           0
O_com      no      O     -     0           0.00000    0.224    0.0          1.0      0.7    0            0           relative           0
Ar         yes     Ar    Ar    0          39.94800    0.0      0.0          1.0      0.7    0            0           relative           0
CH4        yes     C     C     0          16.04246    0.0      0.0          1.0      1.00   0            0           absolute           0
H_h2       yes     H     H     0           1.00794    0.468    0.0          1.0      0.7    0            0           relative           0
H_com      no      H     H     0           0.00000   -0.936    0.0          1.0      0.7    0            0           relative           0
C_co       yes     C     C     0          12.01070   -0.2424   0.0          1.0      0.760  0            0           relative           0   
CO_com     no      O     -     0           0.00000    0.5168   0.0          1.0      0.7    0            0           relative           0
O_co       yes     O     O     0          15.99940   -0.2744   0.0          1.0      0.68   0            0           relative           0
Ow_T5ew    yes     O     O     0          15.99940    0.000    0.0          1.0      0.68   0            0           relative           0
Hw_T5ew    yes     H     H     0           1.00794    0.241    0.0          1.0      1.00   0            0           relative           0
Lw_T5ew    no      L     -     0           0.00000   -0.241    0.0          1.0      1.00   0            0           relative           0
Ow_T5      yes     O     O     0          15.99940    0.000    0.0          1.0      0.68   0            0           relative           0
Hw_T5      yes     H     H     0           1.00794    0.241    0.0          1.0      1.00   0            0           relative           0
Lw_T5      no      L     -     0           0.00000   -0.241    0.0          1.0      1.00   0            0           relative           0
Ow_T4      yes     O     O     0          15.99940    0.000    0.0          1.0      0.68   0            0           relative           0
Hw_T4      yes     H     H     0           1.00794    0.520    0.0          1.0      1.00   0            0           relative           0
M_T4       no      L     -     0           0.00000   -1.040    0.0          1.0      1.00   0            0           relative           0
Ow_T4ew    yes     O     O     0          15.99940    0.000    0.0          1.0      0.68   0            0           relative           0
Hw_T4ew    yes     H     H     0           1.00794    0.5242   0.0          1.0      1.00   0            0           relative           0
M_T4ew     no      L     -     0           0.00000   -1.04844  0.0          1.0      1.00   0            0           relative           0
O_so2      yes     O     O     0          15.99940   -0.295    0.0          1.0      0.730  0            0           relative           0
S_so2      yes     S     S     0          32.06500    0.59     0.0          1.0      1.020  0            0           relative           0
Ow_spce    yes     O     O     0          15.99940   -0.8476   0.0          1.0      1.00   0            0           relative           0
Hw_spce    yes     H     H     0           1.00794    0.4238   0.0          1.0      1.00   0            0           relative           0
N_nf3      yes     N     N     0           14.0067     0.0      0.0          0.0      1.0   0            0           relative       0
F_nf3      yes     F     F     0           18.9984     0.0      0.0          0.0      1.0   0            0           relative       0