[
  {
    "molid": "mol13579",
    "smiles": "O=C1CC(=O)C[S+]([O-])C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1CC(=O)C[S+]([O-])C1",
        "std_free_energy": -1.5355947017669678,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1[CH-]C(=O)C[S+]([O-])C1",
        "std_free_energy": -7.172610282897949,
        "relative_population": 0.1791516215964884
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C1[CH-][S+]([O-])CC(=O)C1",
        "std_free_energy": -8.627610206604004,
        "relative_population": 0.7675721020048554
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.12,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.1199999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.26,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]