[
  {
    "molid": "mol29362",
    "smiles": "COc1ccc(CC(N)C(=O)O)cc1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1O",
        "std_free_energy": -12.581000328063965,
        "relative_population": 0.9999879496069042
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(C[C@@H]([NH3+])C(=O)O)cc1O",
        "std_free_energy": -2.5171186923980713,
        "relative_population": 0.9997429573547997
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1[O-]",
        "std_free_energy": -4.745125770568848,
        "relative_population": 0.25477965356426674
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "COc1ccc(C[C@@H](N)C(=O)[O-])cc1O",
        "std_free_energy": -5.81818962097168,
        "relative_population": 0.7450586337769404
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "COc1ccc(C[C@@H](N)C(=O)[O-])cc1[O-]",
        "std_free_energy": 3.465752124786377,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.95,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.23,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]