[
  {
    "molid": "mol17472",
    "smiles": "CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H](CCc1ccc([O-])cc1)[NH2+]CCc1ccc(O)c(O)c1",
        "std_free_energy": -3.5167417526245117,
        "relative_population": 0.19941223443749082
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@@H](CCc1ccc(O)cc1)[NH2+]CCc1ccc(O)c([O-])c1",
        "std_free_energy": -4.135372161865234,
        "relative_population": 0.37018564429368755
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C[C@@H](CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1",
        "std_free_energy": -2.4179205894470215,
        "relative_population": 0.06645686221819658
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "C[C@@H](CCc1ccc(O)cc1)[NH2+]CCc1ccc([O-])c(O)c1",
        "std_free_energy": -4.11837100982666,
        "relative_population": 0.36394525905062514
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@H](CCc1ccc([O-])cc1)[NH2+]CCc1ccc([O-])c(O)c1",
        "std_free_energy": 4.648534774780273,
        "relative_population": 0.19689623648776997
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@@H](CCc1ccc(O)cc1)NCCc1ccc(O)c([O-])c1",
        "std_free_energy": 5.783642768859863,
        "relative_population": 0.06327997178332619
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "C[C@@H](CCc1ccc(O)cc1)[NH2+]CCc1ccc([O-])c([O-])c1",
        "std_free_energy": 4.308248519897461,
        "relative_population": 0.27670809075071723
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "C[C@@H](CCc1ccc([O-])cc1)NCCc1ccc(O)c(O)c1",
        "std_free_energy": 5.215836048126221,
        "relative_population": 0.11165073912598798
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "C[C@@H](CCc1ccc([O-])cc1)[NH2+]CCc1ccc(O)c([O-])c1",
        "std_free_energy": 4.294765949249268,
        "relative_population": 0.2804640905023198
      },
      {
        "id": "-1_6",
        "charge": -1,
        "smiles": "C[C@@H](CCc1ccc(O)cc1)NCCc1ccc([O-])c(O)c1",
        "std_free_energy": 5.668519496917725,
        "relative_population": 0.0710008713498788
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]