[
  {
    "molid": "mol31604",
    "smiles": "CCNCCS/C(=N\\O)C(C)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[NH2+]CCS/C(=N\\[O-])C(C)=O",
        "std_free_energy": -4.218810081481934,
        "relative_population": 0.7015426282497084
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCNCCS/C(=N\\O)C(C)=O",
        "std_free_energy": -3.3641555309295654,
        "relative_population": 0.29845737175029163
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH2+]CCS/C(=N\\O)C(C)=O",
        "std_free_energy": -7.449415683746338,
        "relative_population": 0.989579365831405
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]