[
  {
    "molid": "mol33036",
    "smiles": "CCSCC(N)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCSC[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -11.140686988830566,
        "relative_population": 0.9998908710443232
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCSC[C@H]([NH3+])C(=O)O",
        "std_free_energy": -1.448449730873108,
        "relative_population": 0.9991635233182434
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCSC[C@H](N)C(=O)[O-]",
        "std_free_energy": -6.936656951904297,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]