[
  {
    "molid": "mol19418",
    "smiles": "CCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(C(N)=O)cccc23)c(OC)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(C(N)=O)cccc23)c(OC)c1",
        "std_free_energy": -5.380110263824463,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3c(C(N)=O)cccc23)c(OC)c1",
        "std_free_energy": -8.192709922790527,
        "relative_population": 0.45134870947898126
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3c(C(N)=O)cccc23)c(OC)c1",
        "std_free_energy": -8.342411041259766,
        "relative_population": 0.5242356783045246
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.33,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]