[
  {
    "molid": "mol3229",
    "smiles": "CCN=CC=CC=CNCC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN=CC=CC=CNCC",
        "std_free_energy": 0.20763108134269714,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN=CC=CC=C[NH2+]CC",
        "std_free_energy": -6.268044471740723,
        "relative_population": 0.06356292115281645
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCNC=CC=CC=[NH+]CC",
        "std_free_energy": -8.958096504211426,
        "relative_population": 0.9364370788471836
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.8999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]