[
  {
    "molid": "mol20609",
    "smiles": "O=C(N[C@@H](Cc1ccc(C#CCCNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(N[C@@H](Cc1ccc(C#CCC[NH2+]c2ccccn2)cc1)C(=O)[O-])c1c(Cl)cccc1Cl",
        "std_free_energy": -7.402487754821777,
        "relative_population": 0.34184403525364043
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(N[C@@H](Cc1ccc(C#CCCNc2cccc[nH+]2)cc1)C(=O)[O-])c1c(Cl)cccc1Cl",
        "std_free_energy": -8.043815612792969,
        "relative_population": 0.6491620995812182
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(N[C@@H](Cc1ccc(C#CCCNc2ccccn2)cc1)C(=O)[O-])c1c(Cl)cccc1Cl",
        "std_free_energy": -8.982295989990234,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]