[
  {
    "molid": "mol37416",
    "smiles": "O=CN[C@@H](CCCCNC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=CN[C@@H](CCCC[NH2+]C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)[O-]",
        "std_free_energy": -10.704029083251953,
        "relative_population": 0.9998795052990819
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=CN[C@@H](CCCCNC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)[O-]",
        "std_free_energy": -7.173658847808838,
        "relative_population": 0.9998327309327494
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.02000045776367,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]