[
  {
    "molid": "mol28194",
    "smiles": "SCCOCCS",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "SCCOCCS",
        "std_free_energy": -6.512577056884766,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[S-]CCOCCS",
        "std_free_energy": -0.9531925916671753,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[S-]CCOCC[S-]",
        "std_free_energy": 9.668435096740723,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.21,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.91,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]