[
  {
    "molid": "mol27952",
    "smiles": "CCC/C(=N\\c1ccccc1)SCC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC/C(=N\\c1ccccc1)SCC",
        "std_free_energy": -4.854936599731445,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC/C(=[NH+]\\c1ccccc1)SCC",
        "std_free_energy": -2.3779311180114746,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]