[
  {
    "molid": "mol4636",
    "smiles": "COc1ccc2ncncc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2ncncc2c1",
        "std_free_energy": -7.396249771118164,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2nc[nH+]cc2c1",
        "std_free_energy": 0.9842188358306885,
        "relative_population": 0.42464312370052437
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2[nH+]cncc2c1",
        "std_free_energy": 0.6804774403572083,
        "relative_population": 0.5753568762994756
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.82999992370605,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.09999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]