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example_porphyrin.xyz
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Porphyrin
Zn 0.007400 0.032000 -0.535400
N 1.080600 -1.702400 -1.003000
N 1.758400 1.114000 -0.916300
N -1.058200 1.793100 -0.915700
N -1.738700 -1.022600 -1.002000
C 0.568700 -2.967300 -1.134000
C 1.647200 -3.924700 -1.262600
H 1.519100 -4.993000 -1.387500
C 2.810500 -3.215000 -1.219300
H 3.824600 -3.586300 -1.302900
C 2.444500 -1.822700 -1.066500
C 3.346900 -0.755500 -1.035900
C 3.028500 0.604600 -0.988500
C 3.991400 1.684400 -1.040300
H 5.065000 1.558200 -1.110400
C 3.280300 2.847100 -1.006100
H 3.655500 3.862600 -1.043500
C 1.881900 2.478900 -0.934700
C 0.815000 3.381600 -0.921000
C -0.546100 3.064300 -0.934100
C -1.623100 4.029300 -1.004800
H -1.494200 5.104200 -1.042200
C -2.785900 3.318600 -1.038300
H -3.799100 3.695500 -1.107800
C -2.420900 1.918500 -0.986900
C -3.324300 0.853000 -1.033900
C -3.007500 -0.508100 -1.064600
C -3.967900 -1.580700 -1.216600
H -5.039900 -1.449000 -1.299400
C -3.256000 -2.742500 -1.260400
H -3.628900 -3.751800 -1.385100
C -1.859600 -2.381800 -1.133100
C -0.792200 -3.283100 -1.173700
H 4.402300 -1.007500 -1.095900
H -4.378600 1.109800 -1.093100
H 1.069700 4.437900 -0.939500
H -1.045600 -4.334000 -1.284900
C 1.323300 0.286600 2.242400
C -1.031900 0.872100 2.244800
C -0.360200 -1.455100 2.124300
C 1.345200 0.211100 3.796300
H 1.564300 1.290400 1.883700
H 2.049000 -0.397100 1.793900
C -1.083000 0.815600 3.798800
H -1.994300 0.607600 1.798600
H -0.776000 1.872000 1.885700
H -1.327400 -1.700100 1.679000
H 0.379200 -2.124300 1.677900
C -0.391200 -1.584500 3.674200
C -0.049800 -0.215200 4.288700
H 1.614800 1.183300 4.226200
H 2.099700 -0.507900 4.137500
H -2.085800 0.534500 4.142400
H -0.864000 1.800700 4.228200
H -1.380600 -1.913100 4.014800
H 0.328900 -2.338800 4.013500
H -0.063700 -0.275600 5.382800
N -0.016300 -0.069900 1.694900