[
  {
    "molid": "mol25359",
    "smiles": "Cn1nnnc1N[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1nnnc1N[N+](=O)[O-]",
        "std_free_energy": -1.096264362335205,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1nnnc1[NH2+][N+](=O)[O-]",
        "std_free_energy": 3.503836154937744,
        "relative_population": 0.99999185734404
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1nnnc1[N-][N+](=O)[O-]",
        "std_free_energy": -12.259977340698242,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.72000002861023,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.03999996185303,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.79,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.04,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -5.83,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]