[
  {
    "molid": "mol36930",
    "smiles": "OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(-c3nnn[nH]3)cn21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(-c3nnn[nH]3)cn21",
        "std_free_energy": -6.578299522399902,
        "relative_population": 1.0
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(-c3nnn[n-]3)cn21",
        "std_free_energy": -8.599386215209961,
        "relative_population": 0.9999966857711173
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.53999996185303,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]