[
  {
    "molid": "mol35403",
    "smiles": "CCCCNCc1ccc2ccc3ccc(CNCCCC)nc3c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCNCc1ccc2ccc3ccc(CNCCCC)nc3c2n1",
        "std_free_energy": 0.08269018679857254,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCNCc1ccc2ccc3ccc(C[NH2+]CCCC)nc3c2n1",
        "std_free_energy": -7.705357074737549,
        "relative_population": 0.8938499609133858
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCNCc1ccc2ccc3ccc(CNCCCC)[nH+]c3c2n1",
        "std_free_energy": -5.574672698974609,
        "relative_population": 0.10615003908661433
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.72000026702881,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]