[
  {
    "molid": "mol24536",
    "smiles": "SCCN1CCOCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "SCCN1CCOCC1",
        "std_free_energy": -5.814859390258789,
        "relative_population": 0.9614888713071607
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "SCC[NH+]1CCOCC1",
        "std_free_energy": -5.9651947021484375,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[S-]CCN1CCOCC1",
        "std_free_energy": 1.6393506526947021,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.65000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]