[
  {
    "molid": "mol6495",
    "smiles": "CC(O)c1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H](O)c1ccccn1",
        "std_free_energy": -6.723533630371094,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H](O)c1cccc[nH+]1",
        "std_free_energy": -2.612166404724121,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@H]([O-])c1ccccn1",
        "std_free_energy": 12.066535949707031,
        "relative_population": 0.2915634030463141
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C-](O)c1ccccn1",
        "std_free_energy": 11.178732872009277,
        "relative_population": 0.7084365969536858
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 14.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.80000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]