[
  {
    "molid": "mol5339",
    "smiles": "N[C@@H](CS(=O)(=O)O)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@@H](CS(=O)(=O)O)C(=O)[O-]",
        "std_free_energy": -6.832587242126465,
        "relative_population": 0.8509216391748818
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[NH3+][C@@H](CS(=O)(=O)[O-])C(=O)O",
        "std_free_energy": -5.080191135406494,
        "relative_population": 0.14751412541766218
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@@H](CS(=O)(=O)O)C(=O)O",
        "std_free_energy": 3.868849992752075,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[NH3+][C@@H](CS(=O)(=O)[O-])C(=O)[O-]",
        "std_free_energy": -13.200821876525879,
        "relative_population": 0.9823407109520357
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N[C@@H](CS(=O)(=O)[O-])C(=O)[O-]",
        "std_free_energy": -9.711252212524414,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.89,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.7,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.40999984741211,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]