[
  {
    "molid": "mol21309",
    "smiles": "COc1ccccc1Nc1c2ccccc2nc2ccc(C(C)C)c(NS(C)(=O)=O)c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccccc1Nc1c2ccccc2nc2ccc(C(C)C)c(NS(C)(=O)=O)c12",
        "std_free_energy": -4.8183393478393555,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccccc1Nc1c2ccccc2[nH+]c2ccc(C(C)C)c(NS(C)(=O)=O)c12",
        "std_free_energy": -7.087390422821045,
        "relative_population": 0.36259200864030794
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccccc1[NH2+]c1c2ccccc2nc2ccc(C(C)C)c(NS(C)(=O)=O)c12",
        "std_free_energy": -7.46828556060791,
        "relative_population": 0.5306875324009794
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccccc1Nc1c2ccccc2nc2ccc(C(C)C)c([NH2+]S(C)(=O)=O)c12",
        "std_free_energy": -5.864325046539307,
        "relative_population": 0.1067204589587125
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]