[
  {
    "molid": "mol5011",
    "smiles": "Oc1ccc2cc3ccccc3nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[O-]c1ccc2cc3ccccc3[nH+]c2c1",
        "std_free_energy": -4.775745868682861,
        "relative_population": 0.5444624641981298
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Oc1ccc2cc3ccccc3nc2c1",
        "std_free_energy": -4.5974249839782715,
        "relative_population": 0.45553753580187006
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1ccc2cc3ccccc3[nH+]c2c1",
        "std_free_energy": -2.9822845458984375,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1ccc2cc3ccccc3nc2c1",
        "std_free_energy": 0.6812362670898438,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.52,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.74,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]