[
  {
    "molid": "mol36254",
    "smiles": "CN(C)[C@H]1[C@@H](O)[C@@H](N(C)C)[C@@H](O)[C@@H](N(C)C)[C@H]1O",
    "microspecies": [
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CN(C)[C@H]1[C@@H](O)[C@@H]([NH+](C)C)[C@@H](O)[C@@H]([NH+](C)C)[C@H]1O",
        "std_free_energy": -8.506035804748535,
        "relative_population": 0.9662888810965525
      },
      {
        "id": "3_5",
        "charge": 3,
        "smiles": "C[NH+](C)[C@H]1[C@@H](O)[C@@H]([NH+](C)C)[C@@H](O)[C@@H]([NH+](C)C)[C@H]1O",
        "std_free_energy": -8.604727745056152,
        "relative_population": 0.9923966730675308
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.8600001335144,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.8899998664856,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]