[
  {
    "molid": "mol5839",
    "smiles": "CCOP(=S)(OCC)OCCN(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOP(=S)(OCC)OCCN(C)C",
        "std_free_energy": -3.837479829788208,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOP(=S)(OCC)OCC[NH+](C)C",
        "std_free_energy": -7.6675567626953125,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.11999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]