[
  {
    "molid": "mol31637",
    "smiles": "CCNCCS/C(=N\\O)C(=O)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCNCCS/C(=N\\O)C(=O)c1ccccc1",
        "std_free_energy": -3.6294851303100586,
        "relative_population": 0.47597953435412266
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[NH2+]CCS/C(=N\\[O-])C(=O)c1ccccc1",
        "std_free_energy": -3.7256410121917725,
        "relative_population": 0.5240204656458773
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH2+]CCS/C(=N\\O)C(=O)c1ccccc1",
        "std_free_energy": -7.054020404815674,
        "relative_population": 0.9949276379162141
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]