[
  {
    "molid": "mol21413",
    "smiles": "c1ccc(CN2CCN(Cc3nc(-c4ccccc4)no3)CC2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(CN2CCN(Cc3nc(-c4ccccc4)no3)CC2)cc1",
        "std_free_energy": -6.0881500244140625,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(CN2CC[NH+](Cc3nc(-c4ccccc4)no3)CC2)cc1",
        "std_free_energy": -6.986461162567139,
        "relative_population": 0.23891582681368312
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1ccc(C[NH+]2CCN(Cc3nc(-c4ccccc4)no3)CC2)cc1",
        "std_free_energy": -8.135299682617188,
        "relative_population": 0.7536663932925812
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]