[
  {
    "molid": "mol16265",
    "smiles": "CNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NC)CC(=O)O)CC(=O)O",
    "microspecies": [
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CNC(=O)C[NH+](CC[NH+](CC[NH+](CC(=O)O)CC(=O)NC)CC(=O)O)CC(=O)[O-]",
        "std_free_energy": 2.363032341003418,
        "relative_population": 0.3357993756022799
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CNC(=O)C[NH+](CC[NH+](CC[NH+](CC(=O)O)CC(=O)NC)CC(=O)[O-])CC(=O)O",
        "std_free_energy": 1.6812416315078735,
        "relative_population": 0.6640149037982982
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "CNC(=O)C[NH+](CC[NH+](CC[NH+](CC(=O)O)CC(=O)NC)CC(=O)O)CC(=O)O",
        "std_free_energy": 10.953556060791016,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.43,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "OCHEM"
      }
    ]
  }
]