[
  {
    "molid": "mol13431",
    "smiles": "C/C=C/c1ccc2cccnc2c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C/C=C/c1ccc2cccnc2c1O",
        "std_free_energy": -6.666787147521973,
        "relative_population": 0.9990630328241156
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C/C=C/c1ccc2ccc[nH+]c2c1O",
        "std_free_energy": -2.3256916999816895,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C/C=C/c1ccc2cccnc2c1[O-]",
        "std_free_energy": 4.923360347747803,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.34,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 11.24,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.66,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.65999984741211,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]