[
  {
    "molid": "mol6690",
    "smiles": "Cn1cnc([N+](=O)[O-])c1N1CCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cnc([N+](=O)[O-])c1N1CCCCC1",
        "std_free_energy": -6.918148994445801,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c[nH+]c([N+](=O)[O-])c1N1CCCCC1",
        "std_free_energy": 6.920217037200928,
        "relative_population": 0.437956126994835
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cnc([N+](=O)[O-])c1[NH+]1CCCCC1",
        "std_free_energy": 6.670755863189697,
        "relative_population": 0.5620438730051651
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.68,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]