[
  {
    "molid": "mol12493",
    "smiles": "CNCCCC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH2+]CCCC(=O)[O-]",
        "std_free_energy": -11.931857109069824,
        "relative_population": 0.9999919009434786
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]CCCC(=O)O",
        "std_free_energy": -6.073245048522949,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNCCCC(=O)[O-]",
        "std_free_energy": -2.2108473777770996,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.78,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.0300002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.03000020980835,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]