[
  {
    "molid": "mol6886",
    "smiles": "Cc1cn(-c2ccc([N+](=O)[O-])cc2)nc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cn(-c2ccc([N+](=O)[O-])cc2)nc1C",
        "std_free_energy": -7.054627418518066,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cn(-c2ccc([N+](=O)[O-])cc2)[nH+]c1C",
        "std_free_energy": 5.4712700843811035,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.51,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]