[
  {
    "molid": "mol7578",
    "smiles": "CC1(C)SCNC1C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC1(C)SC[NH2+][C@@H]1C(=O)[O-]",
        "std_free_energy": -9.639883995056152,
        "relative_population": 0.9989319430464823
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1(C)SC[NH2+][C@@H]1C(=O)O",
        "std_free_energy": 1.80667245388031,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1(C)SCN[C@@H]1C(=O)[O-]",
        "std_free_energy": -10.414859771728516,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.34,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.3400002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.34000015258789,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]