[
  {
    "molid": "mol7193",
    "smiles": "CC(C)(C)Nc1ncncc1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)Nc1ncncc1[N+](=O)[O-]",
        "std_free_energy": -7.325453758239746,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)Nc1nc[nH+]cc1[N+](=O)[O-]",
        "std_free_energy": 3.779242753982544,
        "relative_population": 0.7042724539116841
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)(C)Nc1[nH+]cncc1[N+](=O)[O-]",
        "std_free_energy": 5.702986717224121,
        "relative_population": 0.10286539886177715
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)(C)[NH2+]c1ncncc1[N+](=O)[O-]",
        "std_free_energy": 5.074432373046875,
        "relative_population": 0.19286214722653877
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]