[
  {
    "molid": "mol26529",
    "smiles": "COc1ccc2c(C[C@H](N)C(=O)O)c[nH]c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2c(C[C@H]([NH3+])C(=O)[O-])c[nH]c2c1",
        "std_free_energy": -12.881306648254395,
        "relative_population": 0.9999811224162705
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COc1ccc2c(C[C@H](N)C(=O)[O-])c[nH]c2c1",
        "std_free_energy": -6.18513822555542,
        "relative_population": 0.9999999925875844
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "COc1ccc2c(C[C@H](N)C(=O)[O-])c[n-]c2c1",
        "std_free_energy": 13.32628059387207,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 16.7,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]