[
  {
    "molid": "mol38589",
    "smiles": "NC(=NCCCC(N)C(=O)O)NC(CC(=O)O)C(=O)O",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC(N[C@H](CC(=O)[O-])C(=O)O)=[NH+]CCC[C@H]([NH3+])C(=O)O",
        "std_free_energy": -3.7263879776000977,
        "relative_population": 0.29462437152392884
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "NC(N[C@H](CC(=O)O)C(=O)O)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -4.192861557006836,
        "relative_population": 0.46973786615166396
      },
      {
        "id": "1_8",
        "charge": 1,
        "smiles": "NC(N[C@H](CC(=O)O)C(=O)[O-])=[NH+]CCC[C@H]([NH3+])C(=O)O",
        "std_free_energy": -3.448406219482422,
        "relative_population": 0.22312217022697972
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "NC(N[C@H](CC(=O)O)C(=O)O)=[NH+]CCC[C@H]([NH3+])C(=O)O",
        "std_free_energy": 2.7886321544647217,
        "relative_population": 0.9966427361839536
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.70000004768372,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.62000000476837,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]