[
  {
    "molid": "mol31685",
    "smiles": "C[C@@H](N)S(=O)(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@@H]([NH3+])S(=O)(=O)[O-]",
        "std_free_energy": -10.519128799438477,
        "relative_population": 0.999801840026363
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H]([NH3+])S(=O)(=O)O",
        "std_free_energy": 2.3800601959228516,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@H](N)S(=O)(=O)[O-]",
        "std_free_energy": -10.41623306274414,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.06,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": -0.33,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]