[
  {
    "molid": "mol29443",
    "smiles": "C[C@@H](NC(=O)[C@@H](N)CCCCN)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-]",
        "std_free_energy": -11.913471221923828,
        "relative_population": 0.9561279725158975
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-]",
        "std_free_energy": -12.61756706237793,
        "relative_population": 0.9995612114518944
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "C[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O",
        "std_free_energy": -5.074372291564941,
        "relative_population": 0.9994865638234801
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@H](NC(=O)[C@@H](N)CCCCN)C(=O)[O-]",
        "std_free_energy": -3.7015562057495117,
        "relative_population": 0.9998705464891486
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.63,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.74,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]