[
  {
    "molid": "mol18469",
    "smiles": "c1cc(NC2=NCCN2)ccc1CCc1ccc(NC2=NCCN2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1cc(NC2=NCCN2)ccc1CCc1ccc(NC2=NCCN2)cc1",
        "std_free_energy": -0.1586829125881195,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1cc(NC2=NCCN2)ccc1CCc1ccc(NC2=[NH+]CCN2)cc1",
        "std_free_energy": -8.482882499694824,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.71,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]