[
  {
    "molid": "mol20197",
    "smiles": "CN(c1ccccc1Nc1c2ccccc2nc2ccccc12)S(C)(=O)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(c1ccccc1Nc1c2ccccc2nc2ccccc12)S(C)(=O)=O",
        "std_free_energy": -4.491145610809326,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](c1ccccc1Nc1c2ccccc2nc2ccccc12)S(C)(=O)=O",
        "std_free_energy": -5.43558406829834,
        "relative_population": 0.056627003244673006
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(c1ccccc1[NH2+]c1c2ccccc2nc2ccccc12)S(C)(=O)=O",
        "std_free_energy": -7.61570930480957,
        "relative_population": 0.5010025530990821
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(c1ccccc1Nc1c2ccccc2[nH+]c2ccccc12)S(C)(=O)=O",
        "std_free_energy": -7.491245746612549,
        "relative_population": 0.4423704436562449
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]