[
  {
    "molid": "mol31442",
    "smiles": "COc1ccc2c(c1)OC(O)C(=O)N2O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2c(c1)O[C@@H](O)C(=O)N2O",
        "std_free_energy": -6.274269104003906,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccc2c(c1)O[C@@H](O)C(=O)N2[O-]",
        "std_free_energy": -3.146214723587036,
        "relative_population": 0.9941811170784584
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "COc1ccc2c(c1)O[C@@H]([O-])C(=O)N2[O-]",
        "std_free_energy": 7.332281112670898,
        "relative_population": 0.0630999426568206
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "COc1ccc2c(c1)O[C-]([O-])C(=O)N2O",
        "std_free_energy": 4.719013690948486,
        "relative_population": 0.860907686871423
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "COc1ccc2c(c1)O[C-](O)C(=O)N2[O-]",
        "std_free_energy": 7.146368026733398,
        "relative_population": 0.07599237047175642
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.92000007629395,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.1000003814697,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]