[
  {
    "molid": "mol10585",
    "smiles": "COc1cc(C(=O)O)cc([N+](=O)[O-])c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(C(=O)O)cc([N+](=O)[O-])c1O",
        "std_free_energy": -1.433223009109497,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1cc(C(=O)O)cc([N+](=O)[O-])c1[O-]",
        "std_free_energy": -6.367903232574463,
        "relative_population": 0.12661238348649043
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COc1cc(C(=O)[O-])cc([N+](=O)[O-])c1O",
        "std_free_energy": -8.299152374267578,
        "relative_population": 0.8733876165135096
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "COc1cc(C(=O)[O-])cc([N+](=O)[O-])c1[O-]",
        "std_free_energy": -8.1360502243042,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.12,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.11999988555908,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.77,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]