[
  {
    "molid": "mol37232",
    "smiles": "NCCCNC[C@H](O)C(O)C(O)C(O)CO",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NCCC[NH2+]C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO",
        "std_free_energy": -8.406750679016113,
        "relative_population": 0.3675795697244918
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "[NH3+]CCCNC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO",
        "std_free_energy": -8.938478469848633,
        "relative_population": 0.6255727326140802
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]CCC[NH2+]C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO",
        "std_free_energy": -12.168734550476074,
        "relative_population": 0.9949731790481874
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.46000003814697,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]