[
  {
    "molid": "mol20142",
    "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(OCCN(C)C)cc3C2)c(O)cc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(OCC[NH+](C)C)cc3C2)c([O-])cc1O",
        "std_free_energy": -4.481163501739502,
        "relative_population": 0.4503557513722403
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(OCC[NH+](C)C)cc3C2)c(O)cc1[O-]",
        "std_free_energy": -4.346383571624756,
        "relative_population": 0.39356958917873974
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(OCCN(C)C)cc3C2)c(O)cc1O",
        "std_free_energy": -3.4214601516723633,
        "relative_population": 0.15607465944902002
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(OCC[NH+](C)C)cc3C2)c(O)cc1O",
        "std_free_energy": -7.710518836975098,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]