[
  {
    "molid": "mol7133",
    "smiles": "CN=c1ncccn1Cc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN=c1ncccn1Cc1ccccc1",
        "std_free_energy": -1.0611226558685303,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]=c1ncccn1Cc1ccccc1",
        "std_free_energy": -9.265666961669922,
        "relative_population": 0.7636149631982091
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN=c1[nH+]cccn1Cc1ccccc1",
        "std_free_energy": -8.09306526184082,
        "relative_population": 0.23638503680179085
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]