[
  {
    "molid": "mol25963",
    "smiles": "Cn1nnc(-c2cccc([N+](=O)[O-])c2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1nnc(-c2cccc([N+](=O)[O-])c2)n1",
        "std_free_energy": -6.150395393371582,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1nnc(-c2cccc([N+](=O)[O-])c2)[nH+]1",
        "std_free_energy": 14.152249336242676,
        "relative_population": 0.35782948694848876
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1nc(-c2cccc([N+](=O)[O-])c2)n[nH+]1",
        "std_free_energy": 14.101957321166992,
        "relative_population": 0.37628566210420067
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1n[nH+]c(-c2cccc([N+](=O)[O-])c2)n1",
        "std_free_energy": 14.44924259185791,
        "relative_population": 0.26588485094731057
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -3.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]