[
  {
    "molid": "mol25515",
    "smiles": "Cc1nnnn1-c1cccc([N+](=O)[O-])c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nn[nH+]n1-c1cccc([N+](=O)[O-])c1",
        "std_free_energy": 15.924537658691406,
        "relative_population": 0.43232936768798286
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1[nH+]nnn1-c1cccc([N+](=O)[O-])c1",
        "std_free_energy": 16.939342498779297,
        "relative_population": 0.156707793433161
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1n[nH+]nn1-c1cccc([N+](=O)[O-])c1",
        "std_free_energy": 15.97522258758545,
        "relative_population": 0.41096283887885626
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1n[nH+][nH+]n1-c1cccc([N+](=O)[O-])c1",
        "std_free_energy": 21.28861427307129,
        "relative_population": 0.33211780181004225
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1[nH+]n[nH+]n1-c1cccc([N+](=O)[O-])c1",
        "std_free_energy": 21.262554168701172,
        "relative_population": 0.3408865878725589
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1[nH+][nH+]nn1-c1cccc([N+](=O)[O-])c1",
        "std_free_energy": 21.304157257080078,
        "relative_population": 0.32699561031739877
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -2.77,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]