[
  {
    "molid": "mol21414",
    "smiles": "c1ccc(CN2CCN(Cc3nnc(-c4ccccc4)o3)CC2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(CN2CCN(Cc3nnc(-c4ccccc4)o3)CC2)cc1",
        "std_free_energy": -5.840085506439209,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(C[NH+]2CCN(Cc3nnc(-c4ccccc4)o3)CC2)cc1",
        "std_free_energy": -8.09934139251709,
        "relative_population": 0.7235002068436904
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1ccc(CN2CC[NH+](Cc3nnc(-c4ccccc4)o3)CC2)cc1",
        "std_free_energy": -7.1137495040893555,
        "relative_population": 0.27002348684688554
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]