[
  {
    "molid": "mol26758",
    "smiles": "Nc1ccc2c(Sc3ccc([N+](=O)[O-])cc3)c3ccccc3nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc2c(Sc3ccc([N+](=O)[O-])cc3)c3ccccc3nc2c1",
        "std_free_energy": -5.752714157104492,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc2c(Sc3ccc([N+](=O)[O-])cc3)c3ccccc3[nH+]c2c1",
        "std_free_energy": -3.2663567066192627,
        "relative_population": 0.7267910978595044
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ccc2c(Sc3ccc([N+](=O)[O-])cc3)c3ccccc3nc2c1",
        "std_free_energy": -2.287954330444336,
        "relative_population": 0.27320890214049554
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.51,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]