[
  {
    "molid": "mol7418",
    "smiles": "CNc1nc(C)c(-c2ccc([N+](=O)[O-])cc2)c(C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nc(C)c(-c2ccc([N+](=O)[O-])cc2)c(C)n1",
        "std_free_energy": -6.3112406730651855,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1nc(C)c(-c2ccc([N+](=O)[O-])cc2)c(C)[nH+]1",
        "std_free_energy": -1.7100460529327393,
        "relative_population": 0.6706365867277356
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1nc(C)c(-c2ccc([N+](=O)[O-])cc2)c(C)n1",
        "std_free_energy": -0.9989804029464722,
        "relative_population": 0.3293634132722644
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.41,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]