[
  {
    "molid": "mol15046",
    "smiles": "COc1cc(OS(C)(=O)=O)ccc1-c1cn2cccnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(OS(C)(=O)=O)ccc1-c1cn2cccnc2n1",
        "std_free_energy": -6.305802822113037,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(OS(C)(=O)=O)ccc1-c1cn2ccc[nH+]c2n1",
        "std_free_energy": -0.1043718159198761,
        "relative_population": 0.6240296598011499
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(OS(C)(=O)=O)ccc1-c1cn2cccnc2[nH+]1",
        "std_free_energy": 0.40231582522392273,
        "relative_population": 0.3759703401988501
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.95000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]