[
  {
    "molid": "mol17579",
    "smiles": "O=C(c1ccc([N+](=O)[O-])cc1)n1c(-c2ccccc2[N+](=O)[O-])nc2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(c1ccc([N+](=O)[O-])cc1)n1c(-c2ccccc2[N+](=O)[O-])nc2ccccc21",
        "std_free_energy": -6.864679336547852,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(c1ccc([N+](=O)[O-])cc1)n1c(-c2ccccc2[N+](=O)[O-])[nH+]c2ccccc21",
        "std_free_energy": 5.415151119232178,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.79,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]