[
  {
    "molid": "mol18622",
    "smiles": "Cc1cccc2nc3ccccc3c(Nc3ccc(NS(C)(=O)=O)cc3)c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cccc2nc3ccccc3c(Nc3ccc(NS(C)(=O)=O)cc3)c12",
        "std_free_energy": -5.314184188842773,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cccc2[nH+]c3ccccc3c(Nc3ccc(NS(C)(=O)=O)cc3)c12",
        "std_free_energy": -9.202853202819824,
        "relative_population": 0.5819731837762863
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cccc2nc3ccccc3c([NH2+]c3ccc(NS(C)(=O)=O)cc3)c12",
        "std_free_energy": -8.799250602722168,
        "relative_population": 0.3887054156892219
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.43,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]