[
  {
    "molid": "mol20367",
    "smiles": "CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3cccc4cccnc34)ccc2O1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)[O-])Cc3cccc4ccc[nH+]c34)ccc2O1",
        "std_free_energy": -6.140756130218506,
        "relative_population": 0.8881735663779821
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3cccc4cccnc34)ccc2O1",
        "std_free_energy": -3.7785110473632812,
        "relative_population": 0.08367348144415583
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1(C)CCc2cc(S(=O)(=O)[NH+](CC(=O)O)Cc3cccc4cccnc34)ccc2O1",
        "std_free_energy": 4.708658218383789,
        "relative_population": 0.2739198913702689
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3cccc4ccc[nH+]c34)ccc2O1",
        "std_free_energy": 3.737581968307495,
        "relative_population": 0.7233635610439567
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]