[
  {
    "molid": "mol31130",
    "smiles": "O=C1SCC(O)=C1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1SCC(O)=C1O",
        "std_free_energy": -3.79874587059021,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1SCC(O)=C1[O-]",
        "std_free_energy": -4.145526885986328,
        "relative_population": 0.06830683413494633
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C1SCC([O-])=C1O",
        "std_free_energy": -6.758520603179932,
        "relative_population": 0.9316931658650537
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C1SCC([O-])=C1[O-]",
        "std_free_energy": 6.160648345947266,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 11.7,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]