[
  {
    "molid": "mol18322",
    "smiles": "c1cc2cc(-c3ccc(-c4cc5ccc(C6=NCCN6)cc5[nH]4)cc3)[nH]c2cc1C1=NCCN1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1cc2cc(-c3ccc(-c4cc5ccc(C6=[NH+]CCN6)cc5[nH]4)cc3)[nH]c2cc1C1=NCCN1",
        "std_free_energy": -9.527752876281738,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1cc2cc(-c3ccc(-c4cc5ccc(C6=[NH+]CCN6)cc5[nH]4)cc3)[nH]c2cc1C1=[NH+]CCN1",
        "std_free_energy": -9.616043090820312,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.6,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]