[
  {
    "molid": "mol31699",
    "smiles": "CCCC[C@@H](N)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCC[C@@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -12.185009956359863,
        "relative_population": 0.9999874231933236
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCC[C@@H]([NH3+])C(=O)O",
        "std_free_energy": -2.959231376647949,
        "relative_population": 0.9996356957059848
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCC[C@@H](N)C(=O)[O-]",
        "std_free_energy": -4.937944412231445,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.83,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]