[
  {
    "molid": "mol3891",
    "smiles": "C1CCN(CCN2CCCC2)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C1CCN(CCN2CCCC2)C1",
        "std_free_energy": -1.2605199813842773,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C1CCN(CC[NH+]2CCCC2)C1",
        "std_free_energy": -8.342281341552734,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C1CC[NH+](CC[NH+]2CCCC2)C1",
        "std_free_energy": -8.01739501953125,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.4700003,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.47000026702881,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.30000019073486,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]