[
  {
    "molid": "mol13367",
    "smiles": "O=C(O)c1ccc(-c2nnn[nH]2)cc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(O)c1ccc(-c2nnn[nH]2)cc1",
        "std_free_energy": -2.88667631149292,
        "relative_population": 0.9999995912518537
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(O)c1ccc(-c2nnn[n-]2)cc1",
        "std_free_energy": -9.409919738769531,
        "relative_population": 0.6698825723458484
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])c1ccc(-c2nnn[nH]2)cc1",
        "std_free_energy": -8.702265739440918,
        "relative_population": 0.33011742765415175
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.63,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.6300001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.63000011444092,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]