[
  {
    "molid": "mol5108",
    "smiles": "Cc1cc(C)c2ccc3c(C)cc(C)nc3c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C)c2ccc3c(C)cc(C)nc3c2n1",
        "std_free_energy": -4.140938758850098,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C)c2ccc3c(C)cc(C)[nH+]c3c2n1",
        "std_free_energy": -4.568230628967285,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]