[
  {
    "molid": "mol6522",
    "smiles": "CNc1ccncc1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ccncc1[N+](=O)[O-]",
        "std_free_energy": -6.034122467041016,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1cc[nH+]cc1[N+](=O)[O-]",
        "std_free_energy": -5.049832344055176,
        "relative_population": 0.6492221970835287
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1ccncc1[N+](=O)[O-]",
        "std_free_energy": -4.434210300445557,
        "relative_population": 0.3507778029164713
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.19,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]