[
  {
    "molid": "mol26270",
    "smiles": "COC1NC=Nc2cccc([N+](=O)[O-])c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CO[C@@H]1NC=Nc2cccc([N+](=O)[O-])c21",
        "std_free_energy": -5.528124809265137,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CO[C@@H]1NC=[NH+]c2cccc([N+](=O)[O-])c21",
        "std_free_energy": -3.5811805725097656,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.43,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]