[
  {
    "molid": "mol28057",
    "smiles": "Cc1ccc(NC(=N)N[N+](=O)[O-])cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(NC(=N)N[N+](=O)[O-])cc1",
        "std_free_energy": -5.9671783447265625,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccc(NC(=[N-])N[N+](=O)[O-])cc1",
        "std_free_energy": -2.868659734725952,
        "relative_population": 0.09373454079455835
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1ccc(NC(=N)[N-][N+](=O)[O-])cc1",
        "std_free_energy": -5.13715124130249,
        "relative_population": 0.9059265749329819
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.8500003814697,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]