[
  {
    "molid": "mol10600",
    "smiles": "O=C(O)Cc1ccccc1S",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)Cc1ccccc1S",
        "std_free_energy": -3.261399984359741,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])Cc1ccccc1S",
        "std_free_energy": -8.952925682067871,
        "relative_population": 0.9844465862234512
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])Cc1ccccc1[S-]",
        "std_free_energy": -5.536067962646484,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.28,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.67,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]