[
  {
    "molid": "mol15074",
    "smiles": "Nc1c2ccccc2nc2c1ccc1c([N+](=O)[O-])cccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1c2ccccc2nc2c1ccc1c([N+](=O)[O-])cccc12",
        "std_free_energy": -5.497736930847168,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1c2ccccc2nc2c1ccc1c([N+](=O)[O-])cccc12",
        "std_free_energy": -5.610048294067383,
        "relative_population": 0.47554217250512276
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1c2ccccc2[nH+]c2c1ccc1c([N+](=O)[O-])cccc12",
        "std_free_energy": -5.707957744598389,
        "relative_population": 0.5244578274948772
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.0999999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.09999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]