[
  {
    "molid": "mol881",
    "smiles": "NCCC(Cl)(Cl)Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCC(Cl)(Cl)Cl",
        "std_free_energy": -2.4873270988464355,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCC(Cl)(Cl)Cl",
        "std_free_energy": -8.556686401367188,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.64999961853027,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]