[
  {
    "molid": "mol37279",
    "smiles": "C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCC(=O)CN)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCC(=O)C[NH3+])C(=O)[O-]",
        "std_free_energy": -11.039159774780273,
        "relative_population": 0.9997816441438256
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCC(=O)C[NH3+])C(=O)O",
        "std_free_energy": -3.243760585784912,
        "relative_population": 0.9705322867038239
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.42000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]