[
  {
    "molid": "mol38478",
    "smiles": "NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCN)C(=O)O",
    "microspecies": [
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]",
        "std_free_energy": -13.084784507751465,
        "relative_population": 0.7236322390377791
      },
      {
        "id": "1_9",
        "charge": 1,
        "smiles": "NCCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]",
        "std_free_energy": -11.545592308044434,
        "relative_population": 0.1552584436065835
      },
      {
        "id": "1_13",
        "charge": 1,
        "smiles": "NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-]",
        "std_free_energy": -11.286858558654785,
        "relative_population": 0.11986395089941576
      },
      {
        "id": "2_10",
        "charge": 2,
        "smiles": "[NH3+]CCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-]",
        "std_free_energy": -13.664222717285156,
        "relative_population": 0.9994571281549894
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.25,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]