[
  {
    "molid": "mol34558",
    "smiles": "c1nc(CCCc2nc(C3CCCCC3)c[nH]2)c[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1nc(CCCc2nc(C3CCCCC3)c[nH]2)c[nH]1",
        "std_free_energy": -4.191694736480713,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1nc(CCCc2[nH]cc(C3CCCCC3)[nH+]2)c[nH]1",
        "std_free_energy": -7.266238212585449,
        "relative_population": 0.4806671014674411
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1[nH]cc(CCCc2nc(C3CCCCC3)c[nH]2)[nH+]1",
        "std_free_energy": -7.343608379364014,
        "relative_population": 0.5193328985325588
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.46000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]