[
  {
    "molid": "mol6961",
    "smiles": "Oc1ccc(=S)[nH]n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Oc1ccc(=S)[nH]n1",
        "std_free_energy": -5.052070617675781,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1ccc(=S)[nH][nH+]1",
        "std_free_energy": 12.389235496520996,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1ccc(=S)[nH]n1",
        "std_free_energy": -4.761035919189453,
        "relative_population": 0.3329041058952849
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Oc1ccc(=S)[n-]n1",
        "std_free_energy": -5.456115245819092,
        "relative_population": 0.667095894104715
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.32,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.3199999332428,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -1.39,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -1.38999998569489,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]