[
  {
    "molid": "mol35109",
    "smiles": "C[C@H]1[C@@H](NCC(=O)O)[C@@H](C)[C@@H](NCC(=O)O)[C@@H](C)[C@H]1NCC(=O)O",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "C[C@H]1[C@@H](NCC(=O)[O-])[C@@H](C)[C@@H](NCC(=O)[O-])[C@@H](C)[C@H]1NCC(=O)[O-]",
        "std_free_energy": -4.050433158874512,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C[C@H]1[C@@H](NCC(=O)[O-])[C@@H](C)[C@@H]([NH2+]CC(=O)[O-])[C@@H](C)[C@H]1NCC(=O)[O-]",
        "std_free_energy": -12.905318260192871,
        "relative_population": 0.9997104127450598
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]