[
  {
    "molid": "mol8527",
    "smiles": "N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+][C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)[O-]",
        "std_free_energy": -8.167478561401367,
        "relative_population": 0.9575782091266478
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O",
        "std_free_energy": 1.701756477355957,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH3+][C@@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -13.185763359069824,
        "relative_population": 0.9923483576192521
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N[C@@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -10.029932022094727,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.34,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.94,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.42,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]