[
  {
    "molid": "mol7462",
    "smiles": "NNc1ncncc1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NNc1ncncc1[N+](=O)[O-]",
        "std_free_energy": -6.887401103973389,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N[NH2+]c1ncncc1[N+](=O)[O-]",
        "std_free_energy": 2.4971652030944824,
        "relative_population": 0.1240689000026167
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NNc1[nH+]cncc1[N+](=O)[O-]",
        "std_free_energy": 2.2210264205932617,
        "relative_population": 0.16352662792036826
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]Nc1ncncc1[N+](=O)[O-]",
        "std_free_energy": 3.2061285972595215,
        "relative_population": 0.061061018184113296
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "NNc1nc[nH+]cc1[N+](=O)[O-]",
        "std_free_energy": 0.8389651775360107,
        "relative_population": 0.6513434538929017
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.57999992370605,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]