[
  {
    "molid": "mol20618",
    "smiles": "CN1CCNc2nc(CCOc3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)O)cc3)ccc21",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH+]1CCNc2nc(CCOc3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)[O-])cc3)ccc21",
        "std_free_energy": -7.212921619415283,
        "relative_population": 0.07986570319638675
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CN1CC[NH2+]c2nc(CCOc3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)[O-])cc3)ccc21",
        "std_free_energy": -8.196101188659668,
        "relative_population": 0.21347635631063996
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CN1CCNc2[nH+]c(CCOc3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)[O-])cc3)ccc21",
        "std_free_energy": -9.39106273651123,
        "relative_population": 0.7052043585643709
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN1CCNc2nc(CCOc3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)[O-])cc3)ccc21",
        "std_free_energy": -8.421866416931152,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]