[
  {
    "molid": "mol10123",
    "smiles": "Cn1c(=O)c(=O)[nH]c2c(=O)[nH]c(=O)[nH]c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(=O)c(=O)[nH]c2c(=O)[nH]c(=O)[nH]c21",
        "std_free_energy": -3.5281622409820557,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "Cn1c(=O)c(=O)[n-]c2c(=O)[n-]c(=O)[n-]c21",
        "std_free_energy": 4.295907497406006,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1c(=O)c(=O)[nH]c2c(=O)[n-]c(=O)[nH]c21",
        "std_free_energy": -4.729945659637451,
        "relative_population": 0.1185514956683453
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cn1c(=O)c(=O)[nH]c2c(=O)[nH]c(=O)[n-]c21",
        "std_free_energy": -5.465579509735107,
        "relative_population": 0.24739377027962567
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Cn1c(=O)c(=O)[n-]c2c(=O)[nH]c(=O)[nH]c21",
        "std_free_energy": -6.406733512878418,
        "relative_population": 0.6340547340520291
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cn1c(=O)c(=O)[n-]c2c(=O)[n-]c(=O)[nH]c21",
        "std_free_energy": 4.1866559982299805,
        "relative_population": 0.2340000784551656
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "Cn1c(=O)c(=O)[n-]c2c(=O)[nH]c(=O)[n-]c21",
        "std_free_energy": 3.5282673835754395,
        "relative_population": 0.4520126044029541
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "Cn1c(=O)c(=O)[nH]c2c(=O)[n-]c(=O)[n-]c21",
        "std_free_energy": 3.892624855041504,
        "relative_population": 0.3139873171418804
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.36,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.65,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]