[
  {
    "molid": "mol3881",
    "smiles": "CN(C)CCN1CCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCN1CCCC1",
        "std_free_energy": -1.6368980407714844,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CCN1CCCC1",
        "std_free_energy": -8.088933944702148,
        "relative_population": 0.4786133206709853
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CC[NH+]1CCCC1",
        "std_free_energy": -8.174532890319824,
        "relative_population": 0.5213866793290146
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CC[NH+]1CCCC1",
        "std_free_energy": -7.861072063446045,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.439,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.977,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.98000001907349,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]