[
  {
    "molid": "mol10802",
    "smiles": "Oc1ccc(S)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Oc1ccc(S)cc1",
        "std_free_energy": -5.280231952667236,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Oc1ccc([S-])cc1",
        "std_free_energy": -4.745591640472412,
        "relative_population": 0.9761066331061158
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[O-]c1ccc([S-])cc1",
        "std_free_energy": 9.2607421875,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.33,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 12.4,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]