[
  {
    "molid": "mol29456",
    "smiles": "NC(CSSCC(N)C(=O)O)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "std_free_energy": -13.61470890045166,
        "relative_population": 0.9982352753801693
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-]",
        "std_free_energy": -5.040291786193848,
        "relative_population": 0.9994790885552506
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N[C@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "std_free_energy": -12.436112403869629,
        "relative_population": 0.9944696077766306
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.19999980926514,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.64999997615814,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.09999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.26,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]