[
  {
    "molid": "mol10121",
    "smiles": "Cn1c(=O)[nH]c(=O)c2[nH]c(=O)c(=O)[nH]c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(=O)[nH]c(=O)c2[nH]c(=O)c(=O)[nH]c21",
        "std_free_energy": -3.469069719314575,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c(=[OH+])[nH]c(=O)c2[nH]c(=O)c(=O)[nH]c21",
        "std_free_energy": 17.178049087524414,
        "relative_population": 0.3096827026945453
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1c(=O)[nH]c(=O)c2[nH]c(=[OH+])c(=O)[nH]c21",
        "std_free_energy": 16.474714279174805,
        "relative_population": 0.625707520305342
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cn1c(=O)[nH]c(=O)c2[nH]c(=O)c(=O)[n-]c21",
        "std_free_energy": -6.428642272949219,
        "relative_population": 0.4692179788858961
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Cn1c(=O)[nH]c(=O)c2[n-]c(=O)c(=O)[nH]c21",
        "std_free_energy": -6.493371486663818,
        "relative_population": 0.5005946280568123
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cn1c(=O)[n-]c(=O)c2[n-]c(=O)c(=O)[nH]c21",
        "std_free_energy": 3.8907175064086914,
        "relative_population": 0.2514760863244015
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "Cn1c(=O)[n-]c(=O)c2[nH]c(=O)c(=O)[n-]c21",
        "std_free_energy": 3.676866054534912,
        "relative_population": 0.31143771073548593
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "Cn1c(=O)[nH]c(=O)c2[n-]c(=O)c(=O)[n-]c21",
        "std_free_energy": 3.337934970855713,
        "relative_population": 0.43708620294011247
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.49,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.6,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]