[
  {
    "molid": "mol35182",
    "smiles": "CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCOCCCCNCCCN",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCOCCCC[NH2+]CCCN",
        "std_free_energy": -9.139748573303223,
        "relative_population": 0.48353541425930735
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCOCCCCNCCC[NH3+]",
        "std_free_energy": -9.20074462890625,
        "relative_population": 0.5139472395713395
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCOCCCC[NH2+]CCC[NH3+]",
        "std_free_energy": -11.42859172821045,
        "relative_population": 0.9996137013538393
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.22999954223633,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]