[
  {
    "molid": "mol37584",
    "smiles": "NCCNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO",
    "microspecies": [
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NCC[NH2+]C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO",
        "std_free_energy": -8.180045127868652,
        "relative_population": 0.4000275630576619
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "[NH3+]CCNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO",
        "std_free_energy": -8.534492492675781,
        "relative_population": 0.5701963739424736
      },
      {
        "id": "2_9",
        "charge": 2,
        "smiles": "[NH3+]CC[NH2+]C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO",
        "std_free_energy": -7.622227668762207,
        "relative_population": 0.9458962460443497
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.42999982833862,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]