[
  {
    "molid": "mol37235",
    "smiles": "NCCNC[C@@H](O)C(O)C(O)C(O)CO",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]CCNC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO",
        "std_free_energy": -8.576618194580078,
        "relative_population": 0.6156119548153026
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "NCC[NH2+]C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO",
        "std_free_energy": -8.027115821838379,
        "relative_population": 0.355353990439268
      },
      {
        "id": "2_15",
        "charge": 2,
        "smiles": "[NH3+]CC[NH2+]C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO",
        "std_free_energy": -8.18458080291748,
        "relative_population": 0.9698051309930792
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.59000015258789,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]