[
  {
    "molid": "mol4573",
    "smiles": "Cc1cc2c(nn1)CCC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc2c(nn1)CCC2",
        "std_free_energy": -5.825320243835449,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc2c(n[nH+]1)CCC2",
        "std_free_energy": -0.5108463764190674,
        "relative_population": 0.5405882703553767
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc2c([nH+]n1)CCC2",
        "std_free_energy": -0.3481352627277374,
        "relative_population": 0.4594117296446233
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.93,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]