[
  {
    "molid": "mol7110",
    "smiles": "Nc1nc(C=Cc2ccccc2)ncc1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(C=Cc2ccccc2)ncc1[N+](=O)[O-]",
        "std_free_energy": -7.501420021057129,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1[nH+]c(C=Cc2ccccc2)ncc1[N+](=O)[O-]",
        "std_free_energy": 5.916335105895996,
        "relative_population": 0.2255033863687568
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1nc(C=Cc2ccccc2)ncc1[N+](=O)[O-]",
        "std_free_energy": 5.775732040405273,
        "relative_population": 0.25954711361339855
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(C=Cc2ccccc2)[nH+]cc1[N+](=O)[O-]",
        "std_free_energy": 5.090601444244385,
        "relative_population": 0.5149495000178447
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]