[
  {
    "molid": "mol16030",
    "smiles": "SCc1c[nH]cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[S-]Cc1c[nH]c[nH+]1",
        "std_free_energy": -2.903275489807129,
        "relative_population": 0.0813054034523254
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "SCc1c[nH]cn1",
        "std_free_energy": -5.328016757965088,
        "relative_population": 0.9186945965476746
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "SCc1c[nH]c[nH+]1",
        "std_free_energy": -5.574275016784668,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[S-]Cc1c[nH]cn1",
        "std_free_energy": 1.5544558763504028,
        "relative_population": 0.9994823911071238
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.54,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.54,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.53999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]