[
  {
    "molid": "mol35179",
    "smiles": "CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCCCCCNCCCN",
    "microspecies": [
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCC[NH2+]CCCN",
        "std_free_energy": -9.16243839263916,
        "relative_population": 0.39820799686574365
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCNCCC[NH3+]",
        "std_free_energy": -9.570266723632812,
        "relative_population": 0.5987252459310709
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCC[NH2+]CCC[NH3+]",
        "std_free_energy": -11.740668296813965,
        "relative_population": 0.9997399195270205
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.31999969482422,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]