[
  {
    "molid": "mol10111",
    "smiles": "Cc1nc2c(=O)[nH]cnc2[nH]c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2c(=O)[nH]cnc2[nH]c1=O",
        "std_free_energy": -6.607049942016602,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nc2c(=O)[n-]cnc2[nH]c1=O",
        "std_free_energy": -1.6167328357696533,
        "relative_population": 0.4760390017757697
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1nc2c(=O)[nH]cnc2[n-]c1=O",
        "std_free_energy": -1.7126502990722656,
        "relative_population": 0.5239609982242304
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1nc2c(=O)[n-]cnc2[n-]c1=O",
        "std_free_energy": 6.384751796722412,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.82,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.02,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.82,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]