[
  {
    "molid": "mol32183",
    "smiles": "CCN(CC)CCS/C(=N\\O)C(=O)c1ccc([N+](=O)[O-])cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCS/C(=N\\O)C(=O)c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -4.0138258934021,
        "relative_population": 0.36179250038467764
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[NH+](CC)CCS/C(=N\\[O-])C(=O)c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -4.581418514251709,
        "relative_population": 0.6382074996153223
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCS/C(=N\\O)C(=O)c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -6.993743896484375,
        "relative_population": 0.9988871769152488
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.14,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]