[
  {
    "molid": "mol5484",
    "smiles": "COc1ccc(C[C@H](N)C(=O)O)cc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1ccc(C[C@H]([NH3+])C(=O)[O-])cc1",
        "std_free_energy": -12.163601875305176,
        "relative_population": 0.9999837487125485
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(C[C@H]([NH3+])C(=O)O)cc1",
        "std_free_energy": -2.6547536849975586,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccc(C[C@H](N)C(=O)[O-])cc1",
        "std_free_energy": -5.778105735778809,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.27,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.35,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.31,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.21,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.255,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]