[
  {
    "molid": "mol5359",
    "smiles": "CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]",
        "std_free_energy": -11.668974876403809,
        "relative_population": 0.999955747878968
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)O",
        "std_free_energy": -2.8707103729248047,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]",
        "std_free_energy": -8.384825706481934,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.11,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.07,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.99000000953674,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]