[
  {
    "molid": "mol18323",
    "smiles": "C(=C/c1cc2ccc(C3=NCCN3)cc2[nH]1)\\c1cc2ccc(C3=NCCN3)cc2[nH]1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C(=C/c1cc2ccc(C3=[NH+]CCN3)cc2[nH]1)\\c1cc2ccc(C3=NCCN3)cc2[nH]1",
        "std_free_energy": -9.279943466186523,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C(=C/c1cc2ccc(C3=[NH+]CCN3)cc2[nH]1)\\c1cc2ccc(C3=[NH+]CCN3)cc2[nH]1",
        "std_free_energy": -9.677400588989258,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.6,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]