[
  {
    "molid": "mol20608",
    "smiles": "O=C(N[C@@H](Cc1ccc(OCCCNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(N[C@@H](Cc1ccc(OCCCNc2cccc[nH+]2)cc1)C(=O)[O-])c1c(Cl)cccc1Cl",
        "std_free_energy": -8.775859832763672,
        "relative_population": 0.7326032060068102
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(N[C@@H](Cc1ccc(OCCC[NH2+]c2ccccn2)cc1)C(=O)[O-])c1c(Cl)cccc1Cl",
        "std_free_energy": -7.757851600646973,
        "relative_population": 0.2646997049097075
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(N[C@@H](Cc1ccc(OCCCNc2ccccn2)cc1)C(=O)[O-])c1c(Cl)cccc1Cl",
        "std_free_energy": -8.40898323059082,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]