[
  {
    "molid": "mol20617",
    "smiles": "O=C(N[C@@H](Cc1ccc(OCCNc2nc3ccccc3s2)cc1)C(=O)O)c1c(Cl)cccc1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(N[C@@H](Cc1ccc(OCC[NH2+]c2nc3ccccc3s2)cc1)C(=O)[O-])c1c(Cl)cccc1Cl",
        "std_free_energy": -4.160052299499512,
        "relative_population": 0.4327928448565913
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(N[C@@H](Cc1ccc(OCCNc2[nH+]c3ccccc3s2)cc1)C(=O)[O-])c1c(Cl)cccc1Cl",
        "std_free_energy": -3.517705202102661,
        "relative_population": 0.2276733890521067
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C(N[C@@H](Cc1ccc(OCCNc2nc3ccccc3s2)cc1)C(=O)O)c1c(Cl)cccc1Cl",
        "std_free_energy": -3.9173665046691895,
        "relative_population": 0.3395337660913019
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(N[C@@H](Cc1ccc(OCCNc2nc3ccccc3s2)cc1)C(=O)[O-])c1c(Cl)cccc1Cl",
        "std_free_energy": -9.894147872924805,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]