[
  {
    "molid": "mol6590",
    "smiles": "O=C(O)c1cncc(C(=O)O)c1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1cncc(C(=O)O)c1C(=O)O",
        "std_free_energy": 1.3056471347808838,
        "relative_population": 0.9996978129199708
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])c1cncc(C(=O)[O-])c1C(=O)[O-]",
        "std_free_energy": -19.230701446533203,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(O)c1cncc(C(=O)O)c1C(=O)[O-]",
        "std_free_energy": -8.913444519042969,
        "relative_population": 0.5173863152978307
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C([O-])c1cncc(C(=O)O)c1C(=O)O",
        "std_free_energy": -8.810975074768066,
        "relative_population": 0.46699585234788227
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1c[nH+]cc(C(=O)[O-])c1C(=O)[O-]",
        "std_free_energy": -14.027922630310059,
        "relative_population": 0.10063017155170695
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])c1cncc(C(=O)[O-])c1C(=O)O",
        "std_free_energy": -15.149542808532715,
        "relative_population": 0.30891689946038847
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C([O-])c1cncc(C(=O)O)c1C(=O)[O-]",
        "std_free_energy": -15.79736042022705,
        "relative_population": 0.5904529289879047
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.01,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.69,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.48,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]