[
  {
    "molid": "mol20132",
    "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(CN(C)C)cc3C2)c(O)cc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(CN(C)C)cc3C2)c(O)cc1O",
        "std_free_energy": -3.2303996086120605,
        "relative_population": 0.10724724668623033
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(C[NH+](C)C)cc3C2)c([O-])cc1O",
        "std_free_energy": -4.453834056854248,
        "relative_population": 0.36451632353164204
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(C[NH+](C)C)cc3C2)c(O)cc1[O-]",
        "std_free_energy": -4.8248066902160645,
        "relative_population": 0.5282364297821276
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(CN(C)C)cc3C2)c(O)cc1[O-]",
        "std_free_energy": 1.8529260158538818,
        "relative_population": 0.3590880516396832
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(CN(C)C)cc3C2)c([O-])cc1O",
        "std_free_energy": 1.368327021598816,
        "relative_population": 0.5829880110259537
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(C[NH+](C)C)cc3C2)c([O-])cc1[O-]",
        "std_free_energy": 3.6773629188537598,
        "relative_population": 0.05792393733436322
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]