[
  {
    "molid": "mol20143",
    "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(N4CCN(C)CC4)cc3C2)c(O)cc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(N4CC[NH+](C)CC4)cc3C2)c([O-])cc1O",
        "std_free_energy": -4.647433280944824,
        "relative_population": 0.33539848716442694
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(N4CC[NH+](C)CC4)cc3C2)c(O)cc1[O-]",
        "std_free_energy": -4.606164932250977,
        "relative_population": 0.32183886149371954
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(N4CCN(C)CC4)cc3C2)c(O)cc1O",
        "std_free_energy": -4.619113445281982,
        "relative_population": 0.3260332934093784
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(N4CC[NH+](C)CC4)cc3C2)c(O)cc1O",
        "std_free_energy": -7.3058624267578125,
        "relative_population": 0.9797594620435517
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]