[
  {
    "molid": "mol21844",
    "smiles": "Cc1cc(C2CC2)nc(Nc2ccccc2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C2CC2)nc(Nc2ccccc2)n1",
        "std_free_energy": -7.416394233703613,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C2CC2)nc(Nc2ccccc2)[nH+]1",
        "std_free_energy": -1.6581193208694458,
        "relative_population": 0.43790257527502424
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(C2CC2)nc([NH2+]c2ccccc2)n1",
        "std_free_energy": -1.2086020708084106,
        "relative_population": 0.27935383516378354
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(C2CC2)[nH+]c(Nc2ccccc2)n1",
        "std_free_energy": -1.22066330909729,
        "relative_population": 0.2827435895611922
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.44,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      }
    ]
  }
]