[
  {
    "molid": "mol34227",
    "smiles": "O=C(O)CSC(CC(=O)O)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)CS[C@H](CC(=O)O)C(=O)O",
        "std_free_energy": 1.671236515045166,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])CS[C@H](CC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -13.595344543457031,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CS[C@H](CC(=O)O)C(=O)O",
        "std_free_energy": -6.465694427490234,
        "relative_population": 0.3827781943453981
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(O)CS[C@H](CC(=O)O)C(=O)[O-]",
        "std_free_energy": -6.5714006423950195,
        "relative_population": 0.4254561592823265
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C([O-])C[C@@H](SCC(=O)O)C(=O)O",
        "std_free_energy": -5.774512767791748,
        "relative_population": 0.19176564637227533
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CS[C@H](CC(=O)[O-])C(=O)O",
        "std_free_energy": -10.946392059326172,
        "relative_population": 0.3087722651419558
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])C[C@@H](SCC(=O)O)C(=O)[O-]",
        "std_free_energy": -11.183323860168457,
        "relative_population": 0.3913239759939013
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C([O-])CS[C@H](CC(=O)O)C(=O)[O-]",
        "std_free_energy": -10.91724967956543,
        "relative_population": 0.2999037588641429
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.91000008583069,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.91000008583069,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.03000020980835,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]