[
  {
    "molid": "mol37234",
    "smiles": "NCCCNC[C@@H](O)C(O)C(O)C(O)CO",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]CCCNC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO",
        "std_free_energy": -9.058462142944336,
        "relative_population": 0.71762117734875
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "NCCC[NH2+]C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO",
        "std_free_energy": -8.103334426879883,
        "relative_population": 0.2761140777768535
      },
      {
        "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": -11.286337852478027,
        "relative_population": 0.9891123608813361
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.52000045776367,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]