[
  {
    "molid": "mol34470",
    "smiles": "CC(C)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NC(C)C)CC(=O)O)CC(=O)O",
    "microspecies": [
      {
        "id": "0_11",
        "charge": 0,
        "smiles": "CC(C)NC(=O)C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)NC(C)C)CC(=O)O)CC(=O)[O-]",
        "std_free_energy": -8.389981269836426,
        "relative_population": 0.07637170989595814
      },
      {
        "id": "0_12",
        "charge": 0,
        "smiles": "CC(C)NC(=O)C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)NC(C)C)CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -10.837949752807617,
        "relative_population": 0.8832257418811263
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CC(C)NC(=O)C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)NC(C)C)CC(=O)O)CC(=O)[O-]",
        "std_free_energy": -3.4634056091308594,
        "relative_population": 0.399011763964547
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CC(C)NC(=O)C[NH+](CC[NH+](CC[NH+](CC(=O)O)CC(=O)NC(C)C)CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -3.6150991916656494,
        "relative_population": 0.46437131619201316
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.58999991416931,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]