[
  {
    "molid": "mol6520",
    "smiles": "CNc1ncccc1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ncccc1[N+](=O)[O-]",
        "std_free_energy": -7.840475559234619,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1ncccc1[N+](=O)[O-]",
        "std_free_energy": 2.8559699058532715,
        "relative_population": 0.2959659072188646
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1[nH+]cccc1[N+](=O)[O-]",
        "std_free_energy": 1.9893873929977417,
        "relative_population": 0.7040340927811354
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.41,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.46,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]