[
  {
    "molid": "mol16762",
    "smiles": "CN(C)CCCN(C)Cc1no[n+]([O-])c1C#N",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCC[NH+](C)Cc1no[n+]([O-])c1C#N",
        "std_free_energy": -6.134197235107422,
        "relative_population": 0.1084119598573653
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN(CCC[NH+](C)C)Cc1no[n+]([O-])c1C#N",
        "std_free_energy": -8.228819847106934,
        "relative_population": 0.8805626038122236
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "C[NH+](C)CCC[NH+](C)Cc1no[n+]([O-])c1C#N",
        "std_free_energy": -4.079287052154541,
        "relative_population": 0.9880688998315266
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.34,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]