[
  {
    "molid": "mol5321",
    "smiles": "NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "NC(=O)C[C@H](NC(=O)[C@@H]([NH3+])CS)C(=O)[O-]",
        "std_free_energy": -10.671481132507324,
        "relative_population": 0.9997654272648467
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=O)C[C@H](NC(=O)[C@@H]([NH3+])CS)C(=O)O",
        "std_free_energy": -1.5234322547912598,
        "relative_population": 1.0
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)[O-]",
        "std_free_energy": -9.48021411895752,
        "relative_population": 0.9862301349238944
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "NC(=O)C[C@H](NC(=O)[C@@H](N)C[S-])C(=O)[O-]",
        "std_free_energy": -1.6401457786560059,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.09,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.05,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.97000002861023,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.47,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.7,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]