[
  {
    "molid": "mol29374",
    "smiles": "COc1ccc(CC(N)C(=O)O)cc1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1OC",
        "std_free_energy": -11.865342140197754,
        "relative_population": 0.9999745284408198
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(C[C@@H]([NH3+])C(=O)O)cc1OC",
        "std_free_energy": -2.663804769515991,
        "relative_population": 0.9998246102877995
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccc(C[C@@H](N)C(=O)[O-])cc1OC",
        "std_free_energy": -5.672289848327637,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.13,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]