[
  {
    "molid": "mol20136",
    "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(C4(O)CCN(C)CC4)cc3C2)c(O)cc1O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(C4(O)CCN(C)CC4)cc3C2)c(O)cc1[O-]",
        "std_free_energy": 1.2832964658737183,
        "relative_population": 0.37554815123593044
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(C4(O)CCN(C)CC4)cc3C2)c([O-])cc1O",
        "std_free_energy": 0.7947734594345093,
        "relative_population": 0.6121085902011029
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(C4(O)CCN(C)CC4)cc3C2)c([O-])cc1[O-]",
        "std_free_energy": 11.757901191711426,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]