#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