[
  {
    "molid": "mol10196",
    "smiles": "Cn1c(=O)[nH]c2[nH]c(=O)n(C)c2c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(=O)[nH]c2[nH]c(=O)n(C)c2c1=O",
        "std_free_energy": -4.950007438659668,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1c(=O)[nH]c2[n-]c(=O)n(C)c2c1=O",
        "std_free_energy": -5.624893665313721,
        "relative_population": 0.5088852825904171
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cn1c(=O)[n-]c2[nH]c(=O)n(C)c2c1=O",
        "std_free_energy": -5.589348793029785,
        "relative_population": 0.4911147174095828
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cn1c(=O)[n-]c2[n-]c(=O)n(C)c2c1=O",
        "std_free_energy": 5.379523277282715,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.5,
        "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"
      }
    ]
  }
]