[
  {
    "molid": "mol20616",
    "smiles": "O=C(N[C@@H](Cc1ccc(OCCNc2nc3ccccc3[nH]2)cc1)C(=O)O)c1c(Cl)cccc1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(N[C@@H](Cc1ccc(OCC[NH2+]c2nc3ccccc3[nH]2)cc1)C(=O)[O-])c1c(Cl)cccc1Cl",
        "std_free_energy": -8.062553405761719,
        "relative_population": 0.1957398311866191
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C(N[C@@H](Cc1ccc(OCCNc2[nH]c3ccccc3[nH+]2)cc1)C(=O)[O-])c1c(Cl)cccc1Cl",
        "std_free_energy": -9.473313331604004,
        "relative_population": 0.8023511150726323
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(N[C@@H](Cc1ccc(OCCNc2nc3ccccc3[nH]2)cc1)C(=O)[O-])c1c(Cl)cccc1Cl",
        "std_free_energy": -9.082433700561523,
        "relative_population": 0.9999993054730392
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]