[
  {
    "molid": "mol13327",
    "smiles": "NC(=O)[C@@H](N)CSSC[C@H](N)C(N)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)[C@@H](N)CSSC[C@H](N)C(N)=O",
        "std_free_energy": -6.541206359863281,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=O)[C@@H](N)CSSC[C@H]([NH3+])C(N)=O",
        "std_free_energy": -6.439524173736572,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.41,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.92999982833862,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]