[
  {
    "molid": "mol5343",
    "smiles": "N[C@@H](CSSC[C@H](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": -13.329641342163086,
        "relative_population": 0.9975003211713563
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-]",
        "std_free_energy": -4.097010135650635,
        "relative_population": 0.9985465791546425
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)O",
        "std_free_energy": 6.432374954223633,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N[C@@H](CSSC[C@H](N)C(=O)[O-])C(=O)[O-]",
        "std_free_energy": -8.12954330444336,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N[C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "std_free_energy": -12.216567039489746,
        "relative_population": 0.9959178433091264
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.71,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.02,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.60000038146973,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.02000045776367,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.71000003814697,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.84999990463257,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.09999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.20000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.02,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.03,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.48,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]