[
  {
    "molid": "mol34806",
    "smiles": "CC(NC(O)c1ccncc1)C(=O)NCC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H](N[C@@H](O)c1cc[nH+]cc1)C(=O)NCC(=O)[O-]",
        "std_free_energy": -8.810940742492676,
        "relative_population": 0.2091366687930859
      },
      {
        "id": "0_6",
        "charge": 0,
        "smiles": "C[C@@H]([NH2+][C@@H](O)c1ccncc1)C(=O)NCC(=O)[O-]",
        "std_free_energy": -10.139657974243164,
        "relative_population": 0.7897411137769711
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "C[C@@H](N[C@@H](O)c1ccncc1)C(=O)NCC(=O)[O-]",
        "std_free_energy": -9.827211380004883,
        "relative_population": 0.9999089475373031
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.27999973297119,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]