[
  {
    "molid": "mol16781",
    "smiles": "N=C(CCCCCCCCCCCCC(=N)N1CCCCC1)N1CCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N=C(CCCCCCCCCCCCC(=N)N1CCCCC1)N1CCCCC1",
        "std_free_energy": 1.7895331382751465,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N=C(CCCCCCCCCCCCC(=[NH2+])N1CCCCC1)N1CCCCC1",
        "std_free_energy": -9.910722732543945,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]