[
  {
    "molid": "mol2448",
    "smiles": "C1=C(C2CCCCC2)NCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C1=C(C2CCCCC2)NCC1",
        "std_free_energy": -0.6789807081222534,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C1=C(C2CCCCC2)[NH2+]CC1",
        "std_free_energy": -1.2495607137680054,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.90999984741211,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]