[
  {
    "molid": "mol31956",
    "smiles": "CC(C)(CCCCOCCc1ccc([N+](=O)[O-])cc1)CNCCc1ccc(O)c2nc(O)sc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(CCCCOCCc1ccc([N+](=O)[O-])cc1)C[NH2+]CCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": -4.711155414581299,
        "relative_population": 0.29973230007280793
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)(CCCCOCCc1ccc([N+](=O)[O-])cc1)C[NH2+]CCc1ccc(O)c2nc([O-])sc12",
        "std_free_energy": -5.522951126098633,
        "relative_population": 0.6749816158451872
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)(CCCCOCCc1ccc([N+](=O)[O-])cc1)C[NH2+]CCc1ccc(O)c2nc(O)sc12",
        "std_free_energy": -6.203287124633789,
        "relative_population": 0.9712899604187086
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]