[
  {
    "molid": "mol35020",
    "smiles": "CC(C)(C)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NC(C)(C)C)CC(=O)O)CC(=O)O",
    "microspecies": [
      {
        "id": "0_9",
        "charge": 0,
        "smiles": "CC(C)(C)NC(=O)C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)NC(C)(C)C)CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -10.980813980102539,
        "relative_population": 0.8873642279684457
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "CC(C)(C)NC(=O)C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)NC(C)(C)C)CC(=O)O)CC(=O)[O-]",
        "std_free_energy": -3.1343698501586914,
        "relative_population": 0.29396028399799173
      },
      {
        "id": "1_8",
        "charge": 1,
        "smiles": "CC(C)(C)NC(=O)C[NH+](CCN(CC[NH+](CC(=O)O)CC(=O)NC(C)(C)C)CC(=O)O)CC(=O)[O-]",
        "std_free_energy": -2.4193196296691895,
        "relative_population": 0.14379583043489758
      },
      {
        "id": "1_10",
        "charge": 1,
        "smiles": "CC(C)(C)NC(=O)C[NH+](CC[NH+](CC[NH+](CC(=O)O)CC(=O)NC(C)(C)C)CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -3.5582103729248047,
        "relative_population": 0.44911779030079146
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.72000002861023,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]