[
  {
    "molid": "mol37712",
    "smiles": "N=C(N)NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=[NH2+])NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)[O-]",
        "std_free_energy": -12.089178085327148,
        "relative_population": 0.8682968835531022
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "N=C(N)NCCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)[O-]",
        "std_free_energy": -10.20316219329834,
        "relative_population": 0.13169883935224105
      },
      {
        "id": "-1_6",
        "charge": -1,
        "smiles": "N=C(N)NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)[O-]",
        "std_free_energy": -4.504378795623779,
        "relative_population": 0.9999094639657485
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.8599996566772,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]