[
  {
    "molid": "mol10122",
    "smiles": "Cn1c(=O)[nH]c2[nH]c(=O)c(=O)[nH]c2c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(=O)[nH]c2[nH]c(=O)c(=O)[nH]c2c1=O",
        "std_free_energy": -3.799346685409546,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "Cn1c(=O)[n-]c2[n-]c(=O)c(=O)[n-]c2c1=O",
        "std_free_energy": 3.8462297916412354,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1c(=O)[n-]c2[nH]c(=O)c(=O)[nH]c2c1=O",
        "std_free_energy": -5.574762344360352,
        "relative_population": 0.2047134553309762
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cn1c(=O)[nH]c2[nH]c(=O)c(=O)[n-]c2c1=O",
        "std_free_energy": -6.210770130157471,
        "relative_population": 0.3866883255658821
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Cn1c(=O)[nH]c2[n-]c(=O)c(=O)[nH]c2c1=O",
        "std_free_energy": -6.265883445739746,
        "relative_population": 0.40859821910314154
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cn1c(=O)[n-]c2[nH]c(=O)c(=O)[n-]c2c1=O",
        "std_free_energy": 3.365309715270996,
        "relative_population": 0.3164471848521968
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "Cn1c(=O)[nH]c2[n-]c(=O)c(=O)[n-]c2c1=O",
        "std_free_energy": 3.349853992462158,
        "relative_population": 0.3213760966546394
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "Cn1c(=O)[n-]c2[n-]c(=O)c(=O)[nH]c2c1=O",
        "std_free_energy": 3.2303338050842285,
        "relative_population": 0.36217671849316374
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.02,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.57,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]