[
  {
    "molid": "mol37098",
    "smiles": "CCCCCCCCCCCC[n+]1cc(CO)c(/C=N\\[C@@H](Cc2ccccc2)C(=O)[O-])c(O)c1C",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CCCCCCCCCCCC[n+]1cc(CO)c(/C=N\\[C@@H](Cc2ccccc2)C(=O)[O-])c(O)c1C",
        "std_free_energy": -9.039469718933105,
        "relative_population": 0.9796856838615001
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCCCCCCCCC[n+]1cc(CO)c(/C=[NH+]\\[C@@H](Cc2ccccc2)C(=O)[O-])c(O)c1C",
        "std_free_energy": -3.4461445808410645,
        "relative_population": 0.8185482054254398
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCCCCCCCCCC[n+]1cc(CO)c(/C=N\\[C@@H](Cc2ccccc2)C(=O)O)c(O)c1C",
        "std_free_energy": -1.931078553199768,
        "relative_population": 0.17991171570654438
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]