[
  {
    "molid": "mol10507",
    "smiles": "Cn1c(=O)[nH]c2[nH]c(=O)c(C(=O)O)nc2c1=O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cn1c(=O)[nH]c2[nH]c(=O)c(C(=O)O)nc2c1=O",
        "std_free_energy": -2.131584882736206,
        "relative_population": 0.999800753282937
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "Cn1c(=O)[n-]c2[n-]c(=O)c(C(=O)[O-])nc2c1=O",
        "std_free_energy": 2.7676451206207275,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cn1c(=O)[nH]c2[nH]c(=O)c(C(=O)[O-])nc2c1=O",
        "std_free_energy": -9.802656173706055,
        "relative_population": 0.978777762282038
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "Cn1c(=O)[n-]c2[nH]c(=O)c(C(=O)[O-])nc2c1=O",
        "std_free_energy": -6.4362640380859375,
        "relative_population": 0.6658112838779215
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "Cn1c(=O)[nH]c2[n-]c(=O)c(C(=O)[O-])nc2c1=O",
        "std_free_energy": -5.7467756271362305,
        "relative_population": 0.33412589794129716
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.6,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]