[
  {
    "molid": "mol37233",
    "smiles": "NCCNC[C@H](O)C(O)C(O)C(O)CO",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NCC[NH2+]C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO",
        "std_free_energy": -8.075318336486816,
        "relative_population": 0.3596755477064771
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]CCNC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO",
        "std_free_energy": -8.608165740966797,
        "relative_population": 0.6128068356733068
      },
      {
        "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": -7.516946792602539,
        "relative_population": 0.8699139885306555
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.3899998664856,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]