[
  {
    "molid": "mol31698",
    "smiles": "CC[C@@H](N)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[C@@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -12.34884262084961,
        "relative_population": 0.9999876508178912
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[C@@H]([NH3+])C(=O)O",
        "std_free_energy": -2.619443893432617,
        "relative_population": 0.9997607547017949
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC[C@@H](N)C(=O)[O-]",
        "std_free_energy": -5.426804065704346,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.83,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.29,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]