[
  {
    "molid": "mol31643",
    "smiles": "CCNCCS/C(=N\\O)C(=O)c1ccc(OC)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[NH2+]CCS/C(=N\\[O-])C(=O)c1ccc(OC)cc1",
        "std_free_energy": -3.6818222999572754,
        "relative_population": 0.546663587142934
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCNCCS/C(=N\\O)C(=O)c1ccc(OC)cc1",
        "std_free_energy": -3.4946231842041016,
        "relative_population": 0.4533364128570661
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH2+]CCS/C(=N\\O)C(=O)c1ccc(OC)cc1",
        "std_free_energy": -7.425231456756592,
        "relative_population": 0.9951245013613241
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]