[
  {
    "molid": "mol15745",
    "smiles": "O=C1CC(Sc2ccc([N+](=O)[O-])cc2)N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1C[C@@H](Sc2ccc([N+](=O)[O-])cc2)N1",
        "std_free_energy": -7.008425712585449,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1C[C@@H](Sc2ccc([N+](=O)[O-])cc2)[N-]1",
        "std_free_energy": 8.025157928466797,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.97,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 13.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 12.9700002670288,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]