[
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    "molid": "mol35201",
    "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@H](CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O",
    "microspecies": [
      {
        "id": "-5_1",
        "charge": -5,
        "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@H](CN(CCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -5.6779680252075195,
        "relative_population": 1.0
      },
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@H](CN(CCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -13.748420715332031,
        "relative_population": 0.5145765789891534
      },
      {
        "id": "-4_3",
        "charge": -4,
        "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@H](C[NH+](CCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -13.437237739562988,
        "relative_population": 0.3769684172258164
      },
      {
        "id": "-4_6",
        "charge": -4,
        "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@H](CN(CCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -12.171015739440918,
        "relative_population": 0.10626536508139109
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.039999961853,
        "charge_state_pre": -4,
        "charge_state_post": -5,
        "data_source": "QSARToolbox"
      }
    ]
  }
]