[
  {
    "molid": "mol37212",
    "smiles": "O=C(O)[C@H](CCN1CC[C@H]1C(=O)O)NCC[C@H](O)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])[C@H](CC[NH+]1CC[C@H]1C(=O)[O-])[NH2+]CC[C@H](O)C(=O)O",
        "std_free_energy": -8.705499649047852,
        "relative_population": 0.7202898196895554
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C([O-])[C@H](CC[NH+]1CC[C@H]1C(=O)O)[NH2+]CC[C@H](O)C(=O)[O-]",
        "std_free_energy": -6.7886433601379395,
        "relative_population": 0.10593199900757717
      },
      {
        "id": "0_9",
        "charge": 0,
        "smiles": "O=C(O)[C@H](CC[NH+]1CC[C@H]1C(=O)[O-])[NH2+]CC[C@H](O)C(=O)[O-]",
        "std_free_energy": -6.554487228393555,
        "relative_population": 0.08381745150950412
      },
      {
        "id": "-1_7",
        "charge": -1,
        "smiles": "O=C([O-])[C@H](CC[NH+]1CC[C@H]1C(=O)[O-])[NH2+]CC[C@H](O)C(=O)[O-]",
        "std_free_energy": -15.609794616699219,
        "relative_population": 0.9922234098167417
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.19000005722046,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]