[
  {
    "molid": "mol17175",
    "smiles": "c1ccc(Cc2ncc3c(n2)CCNCC3)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(Cc2ncc3c(n2)CCNCC3)cc1",
        "std_free_energy": -2.0811755657196045,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(Cc2ncc3c(n2)CC[NH2+]CC3)cc1",
        "std_free_energy": -9.78707218170166,
        "relative_population": 0.9581672096038352
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]