[
  {
    "molid": "mol5414",
    "smiles": "CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)[O-]",
        "std_free_energy": -10.759883880615234,
        "relative_population": 0.9998162467511879
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)O",
        "std_free_energy": -2.7854232788085938,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)[O-]",
        "std_free_energy": -8.0905122756958,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.45,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.44999980926514,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.07999992370605,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]