[
  {
    "molid": "mol6040",
    "smiles": "N=C(NO)c1ccccc1N",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccccc1C(=[NH2+])NO",
        "std_free_energy": -5.762259483337402,
        "relative_population": 0.7702931597672819
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N=C(NO)c1ccccc1[NH3+]",
        "std_free_energy": -4.552290916442871,
        "relative_population": 0.22970654488262876
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH2+]=C(NO)c1ccccc1[NH3+]",
        "std_free_energy": 6.6734724044799805,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.20000004768372,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]