[
  {
    "molid": "mol3629",
    "smiles": "Cc1ncc(CO)c(C)c1OCc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ncc(CO)c(C)c1OCc1ccccc1",
        "std_free_energy": -5.122115135192871,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]cc(CO)c(C)c1OCc1ccccc1",
        "std_free_energy": -3.1634910106658936,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.51999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]