[
  {
    "molid": "mol15118",
    "smiles": "CN1CCn2c(nc3ccccc32)C1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1CCn2c(nc3ccccc32)C1",
        "std_free_energy": -7.159201622009277,
        "relative_population": 0.8646931230185491
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN1CCn2c([nH+]c3ccccc32)C1",
        "std_free_energy": -5.304372310638428,
        "relative_population": 0.13530687698145094
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+]1CCn2c([nH+]c3ccccc32)C1",
        "std_free_energy": 1.4163892269134521,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.55,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.54999995231628,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]