[
  {
    "molid": "mol34771",
    "smiles": "CC(CNC(=O)c1cccnc1O)(CNC(=O)c1cccnc1O)CNC(=O)c1cccnc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(CNC(=O)c1cccnc1O)(CNC(=O)c1cccnc1O)CNC(=O)c1cccnc1O",
        "std_free_energy": -7.538613319396973,
        "relative_population": 0.999993568737776
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C[N-]C(=O)c1cccnc1O)(CNC(=O)c1cccnc1O)CNC(=O)c1cccnc1O",
        "std_free_energy": -0.169806569814682,
        "relative_population": 0.07111989137008178
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(CNC(=O)c1cccnc1[O-])(CNC(=O)c1cccnc1O)CNC(=O)c1cccnc1O",
        "std_free_energy": -2.7393245697021484,
        "relative_population": 0.9287922290331613
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.71000003814697,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]