[
  {
    "molid": "mol34760",
    "smiles": "CC(C)c1c(N2CCCC2)cc(N2CCCC2)cc1N1CCCC1",
    "microspecies": [
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC(C)c1c([NH+]2CCCC2)cc(N2CCCC2)cc1[NH+]1CCCC1",
        "std_free_energy": 2.414778709411621,
        "relative_population": 0.6560975655451489
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC(C)c1c(N2CCCC2)cc([NH+]2CCCC2)cc1[NH+]1CCCC1",
        "std_free_energy": 3.060730218887329,
        "relative_population": 0.3439024344548512
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "CC(C)c1c([NH+]2CCCC2)cc([NH+]2CCCC2)cc1[NH+]1CCCC1",
        "std_free_energy": 7.481071472167969,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.21000003814697,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]