[
  {
    "molid": "mol20620",
    "smiles": "O=C(N[C@@H](Cc1ccc(OCCc2cccc(NC3CCCC3)n2)cc1)C(=O)O)c1c(Cl)cccc1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(N[C@@H](Cc1ccc(OCCc2cccc(NC3CCCC3)[nH+]2)cc1)C(=O)[O-])c1c(Cl)cccc1Cl",
        "std_free_energy": -9.10374927520752,
        "relative_population": 0.7821753092837439
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C(N[C@@H](Cc1ccc(OCCc2cccc([NH2+]C3CCCC3)n2)cc1)C(=O)[O-])c1c(Cl)cccc1Cl",
        "std_free_energy": -7.818645000457764,
        "relative_population": 0.21636669305675044
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(N[C@@H](Cc1ccc(OCCc2cccc(NC3CCCC3)n2)cc1)C(=O)[O-])c1c(Cl)cccc1Cl",
        "std_free_energy": -7.926828861236572,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]