[
  {
    "molid": "mol6684",
    "smiles": "Cc1nccn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nccn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]",
        "std_free_energy": -5.177948474884033,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]ccn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]",
        "std_free_energy": -3.307154655456543,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.38,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]