[
  {
    "molid": "mol1466",
    "smiles": "CCC(=O)SCCN(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC(=O)SCCN(C)C",
        "std_free_energy": -3.546619415283203,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC(=O)SCC[NH+](C)C",
        "std_free_energy": -7.831493854522705,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.2799997,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.27999973297119,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]