[
  {
    "molid": "mol8595",
    "smiles": "CC(C)(O)[C@H](N)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)(O)[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -12.27425765991211,
        "relative_population": 0.99997626198973
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(O)[C@H]([NH3+])C(=O)O",
        "std_free_energy": -1.9372045993804932,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)(O)[C@H](N)C(=O)[O-]",
        "std_free_energy": -6.592281818389893,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.12,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.14,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]