[
  {
    "molid": "mol12342",
    "smiles": "O=C1CSCC(=O)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1CSCC(=O)C1",
        "std_free_energy": -2.901336669921875,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1[CH-]C(=O)CSC1",
        "std_free_energy": -6.173394203186035,
        "relative_population": 0.18958489468403983
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C1[CH-]SCC(=O)C1",
        "std_free_energy": -7.62610387802124,
        "relative_population": 0.8104151053159603
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.34,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.3400002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.25,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]