[
  {
    "molid": "mol8474",
    "smiles": "CCC(C)(N)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[C@@](C)([NH3+])C(=O)[O-]",
        "std_free_energy": -12.57030963897705,
        "relative_population": 0.9999904701857968
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[C@@](C)([NH3+])C(=O)O",
        "std_free_energy": -2.941607713699341,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC[C@@](C)(N)C(=O)[O-]",
        "std_free_energy": -4.612890720367432,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.98,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.9799995,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.97999954223633,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.19999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.39999997615814,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]