[
  {
    "molid": "mol20380",
    "smiles": "CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5cc(NC(=O)c6cc(NC(=O)CCCN(C)C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5cc(NC(=O)c6cc(NC(=O)CCCN(C)C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C",
        "std_free_energy": -3.4767518043518066,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5cc(NC(=O)c6cc(NC(=O)CCC[NH+](C)C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C",
        "std_free_energy": -8.125484466552734,
        "relative_population": 0.4665223109705908
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCCC(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5cc(C(=O)Nc6cc(C(=O)NCCC[NH+](C)C)n(C)c6)n(C)c5)n(C)c4)n(C)c3)n(C)c2)n(C)c1",
        "std_free_energy": -8.25959587097168,
        "relative_population": 0.5334776890294092
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]