[
  {
    "molid": "mol35186",
    "smiles": "CCCC(=O)Nc1ccc(OCC(CNC(C)C)OC(=O)C2CC2)c(C(C)=O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCC(=O)Nc1ccc(OC[C@@H](CNC(C)C)OC(=O)C2CC2)c(C(C)=O)c1",
        "std_free_energy": -3.571197509765625,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCC(=O)Nc1ccc(OC[C@@H](C[NH2+]C(C)C)OC(=O)C2CC2)c(C(C)=O)c1",
        "std_free_energy": -8.644253730773926,
        "relative_population": 0.9727110505022747
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]