[
  {
    "molid": "mol9046",
    "smiles": "O=C(O)C(S)CS",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)[C@@H](S)CS",
        "std_free_energy": -2.654571294784546,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])[C@@H]([S-])C[S-]",
        "std_free_energy": -1.9323279857635498,
        "relative_population": 1.0
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C([O-])[C@@H](S)CS",
        "std_free_energy": -10.02238941192627,
        "relative_population": 0.9994387513094789
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])[C@@H]([S-])CS",
        "std_free_energy": -3.0440773963928223,
        "relative_population": 0.5692018556992983
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])[C@@H](S)C[S-]",
        "std_free_energy": -2.7649917602539062,
        "relative_population": 0.4305870414299666
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.45,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.54,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.55,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]