1     4  Water + Calcium Ion
2     1  O      1.508930    0.000000    0.000000    36     2     3
3     2  H      2.132040    0.757179    0.000000    37     1
4     3  H      2.132040   -0.757179    0.000000    37     1
5     4  Ca+   -0.709606    0.000000    0.000000    12
6