[
  {
    "molid": "mol21422",
    "smiles": "c1cncc(-c2ccc(-c3nnc(C4CN5CCC4CC5)o3)o2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1cncc(-c2ccc(-c3nnc([C@H]4CN5CCC4CC5)o3)o2)c1",
        "std_free_energy": -3.533933639526367,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1cncc(-c2ccc(-c3nnc([C@H]4C[NH+]5CCC4CC5)o3)o2)c1",
        "std_free_energy": -8.192039489746094,
        "relative_population": 0.9714786410068749
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]