[
  {
    "molid": "mol10976",
    "smiles": "Cn1c(=O)c2nc(C(=O)O)c(=O)[nH]c2n(C)c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(=O)c2nc(C(=O)O)c(=O)[nH]c2n(C)c1=O",
        "std_free_energy": -2.421013355255127,
        "relative_population": 0.9996327087242145
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cn1c(=O)c2nc(C(=O)[O-])c(=O)[nH]c2n(C)c1=O",
        "std_free_energy": -10.206245422363281,
        "relative_population": 0.9878175785757386
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cn1c(=O)c2nc(C(=O)[O-])c(=O)[n-]c2n(C)c1=O",
        "std_free_energy": -5.397970199584961,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.09999990463257,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.3,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]