[
  {
    "molid": "mol12779",
    "smiles": "c1ccc(Nc2nccs2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(Nc2nccs2)cc1",
        "std_free_energy": -6.506089210510254,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(Nc2[nH+]ccs2)cc1",
        "std_free_energy": -0.9399579763412476,
        "relative_population": 0.4627241788612871
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc([NH2+]c2nccs2)cc1",
        "std_free_energy": -1.0893384218215942,
        "relative_population": 0.5372758211387129
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.33,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.3299999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.32999992370606,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]