[
  {
    "molid": "mol15087",
    "smiles": "CC(C)[C@H](C(=O)O)N1C[C@H](NC(=O)Cc2ccccc2)C1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)[C@H](C(=O)O)N1C[C@H](NC(=O)Cc2ccccc2)C1=O",
        "std_free_energy": -2.929914712905884,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)[C@H](C(=O)[O-])N1C[C@H](NC(=O)Cc2ccccc2)C1=O",
        "std_free_energy": -10.573320388793945,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.48,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.48000001907349,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]