[
  {
    "molid": "mol613",
    "smiles": "COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1",
        "std_free_energy": -6.227823734283447,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(Cl)cc1C(=[OH+])NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1",
        "std_free_energy": 8.455841064453125,
        "relative_population": 0.22260159828856865
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=[OH+])NC2CCCCC2)cc1",
        "std_free_energy": 7.2052717208862305,
        "relative_population": 0.7773984017114314
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)[N-]C(=O)NC2CCCCC2)cc1",
        "std_free_energy": -9.337579727172852,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]