[
  {
    "molid": "mol16103",
    "smiles": "C[N+](C)(C)c1ccc2c(c1)CCC/C2=N\\N",
    "microspecies": [
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[N+](C)(C)c1ccc2c(c1)CCC/C2=N\\[NH3+]",
        "std_free_energy": -1.2298896312713623,
        "relative_population": 0.4867402418466661
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[N+](C)(C)c1ccc2c(c1)CCC/C2=[NH+]\\N",
        "std_free_energy": -1.2829411029815674,
        "relative_population": 0.5132597581533339
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "C[N+](C)(C)c1ccc2c(c1)CCC/C2=[NH+]\\[NH3+]",
        "std_free_energy": 3.07901668548584,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.5,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]