[
  {
    "molid": "mol2168",
    "smiles": "NCC(Cl)=C(Cl)Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCC(Cl)=C(Cl)Cl",
        "std_free_energy": -3.8766846656799316,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CC(Cl)=C(Cl)Cl",
        "std_free_energy": -7.096495151519775,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.72,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.71999979019165,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]