[
  {
    "molid": "mol32019",
    "smiles": "O=[N+]([O-])c1ccc(CCOCCCSCCNCCc2ccc(O)c3nc(O)sc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1ccc(CCOCCCSCC[NH2+]CCc2ccc(O)c3nc([O-])sc23)cc1",
        "std_free_energy": -4.992943286895752,
        "relative_population": 0.7407520017093595
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1ccc(CCOCCCSCC[NH2+]CCc2ccc([O-])c3nc(O)sc23)cc1",
        "std_free_energy": -3.44716477394104,
        "relative_population": 0.1578882297054623
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1ccc(CCOCCCSCCNCCc2ccc(O)c3nc(O)sc23)cc1",
        "std_free_energy": -3.0032882690429688,
        "relative_population": 0.10129234804816668
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccc(CCOCCCSCC[NH2+]CCc2ccc(O)c3nc(O)sc23)cc1",
        "std_free_energy": -5.824097633361816,
        "relative_population": 0.9642886717078587
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]