[
  {
    "molid": "mol36318",
    "smiles": "O=C(O)[C@@H](NCCN[C@H](C(=O)O)c1ccccc1O)c1ccccc1O",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "O=C([O-])[C@@H]([NH2+]CC[NH2+][C@H](C(=O)[O-])c1ccccc1O)c1ccccc1O",
        "std_free_energy": -13.980445861816406,
        "relative_population": 0.9930453333713952
      },
      {
        "id": "-1_7",
        "charge": -1,
        "smiles": "O=C([O-])[C@@H](NCC[NH2+][C@H](C(=O)[O-])c1ccccc1O)c1ccccc1O",
        "std_free_energy": -14.582674980163574,
        "relative_population": 0.9970746187708743
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.32999992370606,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]