[
  {
    "molid": "mol20139",
    "smiles": "CC(C)c1cc(C(=O)N2Cc3cccc(OCCCN4CCOCC4)c3C2)c(O)cc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3cccc(OCCCN4CCOCC4)c3C2)c(O)cc1O",
        "std_free_energy": -5.744751453399658,
        "relative_population": 0.7988779929976583
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3cccc(OCCC[NH+]4CCOCC4)c3C2)c(O)cc1[O-]",
        "std_free_energy": -3.771252393722534,
        "relative_population": 0.11101986783519822
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3cccc(OCCC[NH+]4CCOCC4)c3C2)c([O-])cc1O",
        "std_free_energy": -3.5624871253967285,
        "relative_population": 0.09010213916714344
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3cccc(OCCC[NH+]4CCOCC4)c3C2)c(O)cc1O",
        "std_free_energy": -6.312194347381592,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]