[
  {
    "molid": "mol13366",
    "smiles": "O=C(O)c1cccc(-c2nnn[nH]2)c1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(O)c1cccc(-c2nnn[nH]2)c1",
        "std_free_energy": -3.095517635345459,
        "relative_population": 0.9999997491853002
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1cccc(-c2nnn[nH]2)c1",
        "std_free_energy": -8.640600204467773,
        "relative_population": 0.337420334656189
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(O)c1cccc(-c2nnn[n-]2)c1",
        "std_free_energy": -9.315411567687988,
        "relative_population": 0.6625796653438111
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.74,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.74000000953674,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]