[
  {
    "molid": "mol35659",
    "smiles": "CCN(CCN)c1ccc(Cc2ccc(N(CC)CCN)cc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CCN)c1ccc(Cc2ccc(N(CC)CCN)cc2)cc1",
        "std_free_energy": -0.6681349277496338,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CCN)c1ccc(Cc2ccc(N(CC)CC[NH3+])cc2)cc1",
        "std_free_energy": -7.3934006690979,
        "relative_population": 0.7660582957241373
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CCN)c1ccc(Cc2ccc([NH+](CC)CCN)cc2)cc1",
        "std_free_energy": -6.20721435546875,
        "relative_population": 0.23394170427586258
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.44999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]