[
  {
    "molid": "mol32158",
    "smiles": "Cc1cc(OCCc2ccc(C(=N)N)c(O)c2)cc(OS(=O)(=O)c2cccc(C)c2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(OCCc2ccc(C(N)=[NH2+])c([O-])c2)cc(OS(=O)(=O)c2cccc(C)c2)c1",
        "std_free_energy": -4.591193199157715,
        "relative_population": 0.8900802039261712
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1cc(OCCc2ccc(C(=N)N)c(O)c2)cc(OS(=O)(=O)c2cccc(C)c2)c1",
        "std_free_energy": -2.4996325969696045,
        "relative_population": 0.10991979607382886
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(OCCc2ccc(C(N)=[NH2+])c(O)c2)cc(OS(=O)(=O)c2cccc(C)c2)c1",
        "std_free_energy": -9.132542610168457,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.30000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]