[
  {
    "molid": "mol16983",
    "smiles": "C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CC[C@@H](N(C)C)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CC[C@@H](N(C)C)C1",
        "std_free_energy": -4.199641227722168,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CC[C@@H]([NH+](C)C)C1",
        "std_free_energy": -9.233651161193848,
        "relative_population": 0.6364580503866871
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C=CC(=O)Nc1cc([NH2+]c2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CC[C@@H](N(C)C)C1",
        "std_free_energy": -7.5342278480529785,
        "relative_population": 0.11633747050551171
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)[nH+]2)c(OC)cc1N1CC[C@@H](N(C)C)C1",
        "std_free_energy": -6.795217037200928,
        "relative_population": 0.05556115939641777
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "C=CC(=O)Nc1cc(Nc2nc(-c3cnn4ccccc34)c(Cl)c[nH+]2)c(OC)cc1N1CC[C@@H](N(C)C)C1",
        "std_free_energy": -6.750437259674072,
        "relative_population": 0.05312802716803379
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1[NH+]1CC[C@@H](N(C)C)C1",
        "std_free_energy": -7.512331008911133,
        "relative_population": 0.11381773542222172
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]