[
  {
    "molid": "mol6663",
    "smiles": "O=C(O)c1nc(-c2ccccc2)[nH]c1C(=O)O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C(O)c1nc(-c2ccccc2)[nH]c1C(=O)O",
        "std_free_energy": -3.7498772144317627,
        "relative_population": 0.9999696423203949
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1nc(-c2ccccc2)[nH]c1C(=O)O",
        "std_free_energy": -8.713890075683594,
        "relative_population": 0.47581352816831884
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(O)c1nc(-c2ccccc2)[nH]c1C(=O)[O-]",
        "std_free_energy": -8.781753540039062,
        "relative_population": 0.5092247617785004
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1nc(-c2ccccc2)[n-]c1C(=O)O",
        "std_free_energy": -3.745396614074707,
        "relative_population": 0.08969345385413102
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])c1nc(-c2ccccc2)[nH]c1C(=O)[O-]",
        "std_free_energy": -5.936400413513184,
        "relative_population": 0.8022350041906582
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C(O)c1nc(-c2ccccc2)[n-]c1C(=O)[O-]",
        "std_free_energy": -3.9317922592163086,
        "relative_population": 0.10807154195521088
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.68,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]