[
  {
    "molid": "mol15031",
    "smiles": "COc1cc(NS(C)(=O)=O)ccc1-c1cn2cccnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1-c1cn2cccnc2n1",
        "std_free_energy": -6.3907880783081055,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1-c1cn2cccnc2[nH+]1",
        "std_free_energy": 0.37598246335983276,
        "relative_population": 0.24579767674368314
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc([NH2+]S(C)(=O)=O)ccc1-c1cn2cccnc2n1",
        "std_free_energy": 0.11007358133792877,
        "relative_population": 0.320671625909868
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1-c1cn2ccc[nH+]c2n1",
        "std_free_energy": -0.1914713978767395,
        "relative_population": 0.433530697346449
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.1700001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.17000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]