[
  {
    "molid": "mol9697",
    "smiles": "Cn1c(=O)[nH]c2[nH]c(=O)[nH]c2c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(=O)[nH]c2[nH]c(=O)[nH]c2c1=O",
        "std_free_energy": -5.002268314361572,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1c(=O)[n-]c2[nH]c(=O)[nH]c2c1=O",
        "std_free_energy": -5.591789245605469,
        "relative_population": 0.4585376284318401
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cn1c(=O)[nH]c2[nH]c(=O)[n-]c2c1=O",
        "std_free_energy": -4.931241989135742,
        "relative_population": 0.23686612317534217
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Cn1c(=O)[nH]c2[n-]c(=O)[nH]c2c1=O",
        "std_free_energy": -5.18273401260376,
        "relative_population": 0.3045962483928177
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cn1c(=O)[nH]c2[n-]c(=O)[n-]c2c1=O",
        "std_free_energy": 4.507025718688965,
        "relative_population": 0.24592768945460577
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "Cn1c(=O)[n-]c2[nH]c(=O)[n-]c2c1=O",
        "std_free_energy": 3.993786334991455,
        "relative_population": 0.41087002808455364
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "Cn1c(=O)[n-]c2[n-]c(=O)[nH]c2c1=O",
        "std_free_energy": 4.17374324798584,
        "relative_population": 0.34320228246084067
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.75,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.6,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]