[
  {
    "molid": "mol8444",
    "smiles": "N[C@@H](Cc1cc[nH]n1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@@H](Cc1cc[nH]n1)C(=O)[O-]",
        "std_free_energy": -12.962064743041992,
        "relative_population": 0.9906160435756282
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@@H](Cc1cc[nH]n1)C(=O)O",
        "std_free_energy": -2.6508405208587646,
        "relative_population": 0.9501451463009758
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+][C@@H](Cc1cc[nH][nH+]1)C(=O)O",
        "std_free_energy": 9.032689094543457,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@@H](Cc1cc[nH]n1)C(=O)[O-]",
        "std_free_energy": -6.9807868003845215,
        "relative_population": 0.9999999480794184
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.95,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]