[
  {
    "molid": "mol20140",
    "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(OCCCN4CCOCC4)cc3C2)c(O)cc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(OCCC[NH+]4CCOCC4)cc3C2)c([O-])cc1O",
        "std_free_energy": -3.486462116241455,
        "relative_population": 0.09612131509622678
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(OCCCN4CCOCC4)cc3C2)c(O)cc1O",
        "std_free_energy": -5.614066123962402,
        "relative_population": 0.8069123904141234
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(OCCC[NH+]4CCOCC4)cc3C2)c(O)cc1[O-]",
        "std_free_energy": -3.4952144622802734,
        "relative_population": 0.09696629448964969
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(OCCC[NH+]4CCOCC4)cc3C2)c(O)cc1O",
        "std_free_energy": -6.222601890563965,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]