[
  {
    "molid": "mol34463",
    "smiles": "CC(C)CNCC(=O)Nc1ccccc1NC(=O)CN(CC(=O)Nc1ccccc1NC(=O)CNCC(C)C)CC(C)C",
    "microspecies": [
      {
        "id": "2_8",
        "charge": 2,
        "smiles": "CC(C)C[NH2+]CC(=O)Nc1ccccc1NC(=O)CN(CC(=O)Nc1ccccc1NC(=O)C[NH2+]CC(C)C)CC(C)C",
        "std_free_energy": -8.262222290039062,
        "relative_population": 0.7797228498743328
      },
      {
        "id": "2_10",
        "charge": 2,
        "smiles": "CC(C)CNCC(=O)Nc1ccccc1NC(=O)C[NH+](CC(=O)Nc1ccccc1NC(=O)C[NH2+]CC(C)C)CC(C)C",
        "std_free_energy": -6.998117923736572,
        "relative_population": 0.22026561732475924
      },
      {
        "id": "3_2",
        "charge": 3,
        "smiles": "CC(C)C[NH2+]CC(=O)Nc1ccccc1NC(=O)C[NH+](CC(=O)Nc1ccccc1NC(=O)C[NH2+]CC(C)C)CC(C)C",
        "std_free_energy": -6.831968307495117,
        "relative_population": 0.9999907147609999
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.55000019073486,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]