[
  {
    "molid": "mol5216",
    "smiles": "CN1CCc2cc3c(cc2C(=O)Cc2ccc4c(c2C1)OCO4)OCO3",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCc2cc3c(cc2C(=O)Cc2ccc4c(c2C1)OCO4)OCO3",
        "std_free_energy": -3.499363422393799,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1CCc2cc3c(cc2C(=O)Cc2ccc4c(c2C1)OCO4)OCO3",
        "std_free_energy": -7.498128890991211,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]