[
  {
    "molid": "mol34561",
    "smiles": "c1c(N2CCCCC2)cc(N2CCCCC2)cc1N1CCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1c(N2CCCCC2)cc(N2CCCCC2)cc1N1CCCCC1",
        "std_free_energy": -1.759145736694336,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1c(N2CCCCC2)cc([NH+]2CCCCC2)cc1N1CCCCC1",
        "std_free_energy": -7.85439395904541,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1c(N2CCCCC2)cc([NH+]2CCCCC2)cc1[NH+]1CCCCC1",
        "std_free_energy": 2.8598952293395996,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.30000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.49000000953674,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.6399998664856,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]