[
  {
    "molid": "mol24926",
    "smiles": "N#C/C(=N\\Nc1ccccc1)C(=N)SCc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#C/C(=N\\Nc1ccccc1)C(=N)SCc1ccccc1",
        "std_free_energy": -6.268319606781006,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#C/C(=N\\Nc1ccccc1)C(=[N-])SCc1ccccc1",
        "std_free_energy": -4.128663539886475,
        "relative_population": 0.7187147144881392
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N#C/C(=N\\[N-]c1ccccc1)C(=N)SCc1ccccc1",
        "std_free_energy": -3.190568447113037,
        "relative_population": 0.2812852855118609
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]