[
  {
    "molid": "mol27966",
    "smiles": "OCCN=C(c1ccccc1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OCCN=C(c1ccccc1)c1ccccc1",
        "std_free_energy": -5.192049980163574,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "OCC[NH+]=C(c1ccccc1)c1ccccc1",
        "std_free_energy": -3.875302314758301,
        "relative_population": 0.991320083347619
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.24,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]