[
  {
    "molid": "mol4291",
    "smiles": "O=[N+]([O-])Nc1nnc[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])Nc1nnc[nH]1",
        "std_free_energy": -2.8461437225341797,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=[N+]([O-])[NH2+]c1nnc[nH]1",
        "std_free_energy": 4.776333808898926,
        "relative_population": 0.9948079403372214
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=[N+]([O-])[N-]c1nnc[nH]1",
        "std_free_energy": -9.822412490844727,
        "relative_population": 0.95770933513677
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=[N+]([O-])[N-]c1nnc[n-]1",
        "std_free_energy": -2.0331406593322754,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.95,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.95000004768372,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -2.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.8000001907349,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]