[
  {
    "molid": "mol38170",
    "smiles": "CCOC(=O)C(N)CS",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CCOC(=O)[C@H](N)CS",
        "std_free_energy": -5.403764247894287,
        "relative_population": 0.9698164390522606
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)[C@H]([NH3+])CS",
        "std_free_energy": -5.366185665130615,
        "relative_population": 0.9999107128951846
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCOC(=O)[C@H](N)C[S-]",
        "std_free_energy": 0.7914891839027405,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.18000030517578,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.71000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]