[
  {
    "molid": "mol31646",
    "smiles": "CCN(C)CCS/C(=N\\O)C(=O)c1ccc(OC)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(C)CCS/C(=N\\O)C(=O)c1ccc(OC)cc1",
        "std_free_energy": -4.121343612670898,
        "relative_population": 0.6781950077071822
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[NH+](C)CCS/C(=N\\[O-])C(=O)c1ccc(OC)cc1",
        "std_free_energy": -3.3758544921875,
        "relative_population": 0.3218049922928178
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC[NH+](C)CCS/C(=N\\O)C(=O)c1ccc(OC)cc1",
        "std_free_energy": -7.190249443054199,
        "relative_population": 0.9874296475008413
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]