[
  {
    "molid": "mol16778",
    "smiles": "C(CCCCCCC1=NCCCN1)CCCCCC1=NCCCN1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C(CCCCCCC1=NCCCN1)CCCCCC1=NCCCN1",
        "std_free_energy": 1.944698691368103,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C(CCCCCCC1=[NH+]CCCN1)CCCCCC1=NCCCN1",
        "std_free_energy": -9.800925254821777,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 13.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]