[
  {
    "molid": "mol18105",
    "smiles": "C[S+]([O-])CC(=O)/C=N/O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[S@+]([O-])CC(=O)/C=N/O",
        "std_free_energy": -5.2083258628845215,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[S@+]([O-])CC(=O)/C=N/[O-]",
        "std_free_energy": -3.127042293548584,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C[S@+]([O-])[CH-]C(=O)/C=N/[O-]",
        "std_free_energy": -2.2116880416870117,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.74,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.73999977111816,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 12.2299995422363,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 12.23,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]