[
  {
    "molid": "mol8534",
    "smiles": "NCC(=O)N[C@@H](CS)C(=O)NCC(=O)O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[NH3+]CC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-]",
        "std_free_energy": -10.14707088470459,
        "relative_population": 0.9996321536117486
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[NH3+]CC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-]",
        "std_free_energy": -5.633702278137207,
        "relative_population": 0.06507789335102727
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "NCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-]",
        "std_free_energy": -8.298399925231934,
        "relative_population": 0.9347532201448882
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "NCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-]",
        "std_free_energy": -1.1003315448760986,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.82,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.04,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]