[
  {
    "molid": "mol24275",
    "smiles": "COc1ccc(CCN)cc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(CC[NH3+])cc1[O-]",
        "std_free_energy": -2.591460704803467,
        "relative_population": 0.6177898775037186
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1ccc(CCN)cc1O",
        "std_free_energy": -2.1112828254699707,
        "relative_population": 0.38221012249628145
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(CC[NH3+])cc1O",
        "std_free_energy": -9.806670188903809,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccc(CCN)cc1[O-]",
        "std_free_energy": 6.09895133972168,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.49,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]