[
  {
    "molid": "mol8874",
    "smiles": "NNc1ccccc1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NNc1ccccc1[N+](=O)[O-]",
        "std_free_energy": -6.723265647888184,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N[NH2+]c1ccccc1[N+](=O)[O-]",
        "std_free_energy": 2.560380458831787,
        "relative_population": 0.3460731633193427
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]Nc1ccccc1[N+](=O)[O-]",
        "std_free_energy": 1.9240351915359497,
        "relative_population": 0.6539268366806573
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+][NH2+]c1ccccc1[N+](=O)[O-]",
        "std_free_energy": 10.3219633102417,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.72000002861023,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -7.69999980926514,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -7.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]