[
  {
    "molid": "mol15651",
    "smiles": "Nc1cc(/C=C/c2ccccc2)nc(/C=C/c2ccccc2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cc(/C=C/c2ccccc2)nc(/C=C/c2ccccc2)c1",
        "std_free_energy": -3.7711544036865234,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cc(/C=C/c2ccccc2)nc(/C=C/c2ccccc2)c1",
        "std_free_energy": -8.272148132324219,
        "relative_population": 0.44379179710510663
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cc(/C=C/c2ccccc2)[nH+]c(/C=C/c2ccccc2)c1",
        "std_free_energy": -8.49793529510498,
        "relative_population": 0.5562082028948935
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.60000038146973,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]