[
  {
    "molid": "mol8196",
    "smiles": "Cc1nc2c(=O)[nH]c(=O)[nH]c2n(CCO)c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2c(=O)[nH]c(=O)[nH]c2n(CCO)c1=O",
        "std_free_energy": -5.603398323059082,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "Cc1nc2c(=O)[n-]c(=O)[n-]c2n(CC[O-])c1=O",
        "std_free_energy": 9.100374221801758,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nc2c(=O)[nH]c(=O)[n-]c2n(CCO)c1=O",
        "std_free_energy": -5.892827033996582,
        "relative_population": 0.63927358629542
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1nc2c(=O)[n-]c(=O)[nH]c2n(CCO)c1=O",
        "std_free_energy": -5.320614337921143,
        "relative_population": 0.36072641370458003
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1nc2c(=O)[n-]c(=O)[n-]c2n(CCO)c1=O",
        "std_free_energy": 5.814376354217529,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 13.1,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 13.15,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]