[
  {
    "molid": "mol20381",
    "smiles": "CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)CNC(=O)c3cccc(C(=O)NCC(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCCN(C)C)n(C)c5)n(C)c4)c3)cn2C)cn1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)CNC(=O)c3cccc(C(=O)NCC(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCCN(C)C)n(C)c5)n(C)c4)c3)cn2C)cn1C",
        "std_free_energy": -3.554780960083008,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)CNC(=O)c3cccc(C(=O)NCC(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCC[NH+](C)C)n(C)c5)n(C)c4)c3)cn2C)cn1C",
        "std_free_energy": -8.108325004577637,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]