[
  {
    "molid": "mol6989",
    "smiles": "C=CCC1(C(C)CCC)C(=O)N=C(S)N=C1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C=CC[C@]1([C@H](C)CCC)C(=O)N=C(S)N=C1O",
        "std_free_energy": -4.977169990539551,
        "relative_population": 0.9999703529534437
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C=CC[C@]1([C@H](C)CCC)C(=O)N=C([S-])N=C1O",
        "std_free_energy": -4.539249420166016,
        "relative_population": 0.319318480257712
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C=CC[C@]1([C@H](C)CCC)C(=O)N=C(S)N=C1[O-]",
        "std_free_energy": -5.296154975891113,
        "relative_population": 0.680681519742288
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C=CC[C@]1([C@H](C)CCC)C(=O)N=C([S-])N=C1[O-]",
        "std_free_energy": 7.1618499755859375,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.38000011444092,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.48,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 12.2700004577637,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]