[
  {
    "molid": "mol454",
    "smiles": "CCC(C)(C)S",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC(C)(C)S",
        "std_free_energy": -7.217256546020508,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCC(C)(C)[S-]",
        "std_free_energy": 3.233078718185425,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.35,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 11.22,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 11.21,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]