[
  {
    "molid": "mol13650",
    "smiles": "CN1CSCC1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH+]1CSC[C@@H]1C(=O)[O-]",
        "std_free_energy": -10.124566078186035,
        "relative_population": 0.9985735502078034
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1CSC[C@@H]1C(=O)O",
        "std_free_energy": 1.9000368118286133,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN1CSC[C@@H]1C(=O)[O-]",
        "std_free_energy": -10.40571403503418,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.5999999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.51,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]