[
  {
    "molid": "mol28044",
    "smiles": "N=C(Nc1ccccn1)N[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N=C(Nc1ccccn1)N[N+](=O)[O-]",
        "std_free_energy": -5.970166206359863,
        "relative_population": 1.0
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "N=C([N-][N+](=O)[O-])Nc1ccccn1",
        "std_free_energy": -5.477624893188477,
        "relative_population": 0.9599238448443953
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.6999998092651,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]