[
  {
    "molid": "mol3648",
    "smiles": "Cn1cc(C(=O)O)ccc1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cc(C(=O)O)ccc1=O",
        "std_free_energy": -3.5166866779327393,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cc(C(=O)O)ccc1=[OH+]",
        "std_free_energy": 12.616543769836426,
        "relative_population": 0.5692583198532984
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cc(C(O)=[OH+])ccc1=O",
        "std_free_energy": 12.895369529724121,
        "relative_population": 0.43074168014670156
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1cc(C(=O)[O-])ccc1=O",
        "std_free_energy": -10.500762939453125,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.86,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.84,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.85999989509583,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -1.70000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]