[
  {
    "molid": "mol27028",
    "smiles": "O=C(/C=C1\\C=CNc2ccccc21)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(/C=C1\\C=CNc2ccccc21)c1ccccc1",
        "std_free_energy": -5.930332660675049,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[OH+]=C(/C=C1\\C=CNc2ccccc21)c1ccccc1",
        "std_free_energy": 0.8290450572967529,
        "relative_population": 0.2694809768519619
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(/C=C1\\C=C[NH2+]c2ccccc21)c1ccccc1",
        "std_free_energy": -0.1682124137878418,
        "relative_population": 0.7305190231480382
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]