[
  {
    "molid": "mol36500",
    "smiles": "CN1CCCNCc2ccc3ccc4ccc(nc4c3n2)CNCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCCNCc2ccc3ccc4ccc(nc4c3n2)CNCCC1",
        "std_free_energy": 0.1725560426712036,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1CCCNCc2ccc3ccc4ccc(nc4c3n2)C[NH2+]CCC1",
        "std_free_energy": -7.125482559204102,
        "relative_population": 0.32208679210079366
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN1CCCNCc2ccc3ccc4ccc([nH+]c4c3n2)CNCCC1",
        "std_free_energy": -5.58363151550293,
        "relative_population": 0.06892162615554516
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+]1CCCNCc2ccc3ccc4ccc(nc4c3n2)CNCCC1",
        "std_free_energy": -7.762465953826904,
        "relative_population": 0.6089915817436612
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.85999965667725,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]