[
  {
    "molid": "mol20138",
    "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(OCCCN)cc3C2)c(O)cc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(OCCC[NH3+])cc3C2)c([O-])cc1O",
        "std_free_energy": -4.92465353012085,
        "relative_population": 0.440847030013339
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(OCCC[NH3+])cc3C2)c(O)cc1[O-]",
        "std_free_energy": -5.124598503112793,
        "relative_population": 0.5384221498098576
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(OCCC[NH3+])cc3C2)c([O-])cc1[O-]",
        "std_free_energy": 3.61032772064209,
        "relative_population": 0.18019675299456142
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(OCCCN)cc3C2)c(O)cc1[O-]",
        "std_free_energy": 2.7843446731567383,
        "relative_population": 0.41159192022281876
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(OCCCN)cc3C2)c([O-])cc1O",
        "std_free_energy": 2.7925920486450195,
        "relative_population": 0.40821132678261984
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]