[
  {
    "molid": "mol19714",
    "smiles": "CN1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(NC(=O)c4ccc5ccccc5c4)c3)[nH]c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(NC(=O)c4ccc5ccccc5c4)c3)[nH]c12",
        "std_free_energy": -4.693964958190918,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(NC(=O)c4ccc5ccccc5c4)c3)[nH]c12",
        "std_free_energy": -8.930566787719727,
        "relative_population": 0.9429740820480044
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN1CCC2(CC1)CNC(=O)c1cc(-c3cc[nH+]c(NC(=O)c4ccc5ccccc5c4)c3)[nH]c12",
        "std_free_energy": -6.125033855438232,
        "relative_population": 0.05702591795199558
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]