[
  {
    "molid": "mol29341",
    "smiles": "O=C(O)C1CSC(C(=O)O)N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)[C@@H]1[NH2+][C@@H](C(=O)[O-])CS1",
        "std_free_energy": -3.801145315170288,
        "relative_population": 0.5888581046030832
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(O)[C@@H]1N[C@@H](C(=O)O)CS1",
        "std_free_energy": -1.5684633255004883,
        "relative_population": 0.06314939421562708
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C([O-])[C@@H]1[NH2+][C@@H](C(=O)O)CS1",
        "std_free_energy": -3.2751410007476807,
        "relative_population": 0.3479925011812898
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])[C@@H]1[NH2+][C@@H](C(=O)[O-])CS1",
        "std_free_energy": -12.821808815002441,
        "relative_population": 0.918219553804732
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])[C@@H]1N[C@@H](C(=O)[O-])CS1",
        "std_free_energy": -12.982890129089355,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.32,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.87,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]