[
  {
    "molid": "mol17720",
    "smiles": "OC[C@H]1O[C@H](Oc2ccc(-c3ccc(-c4nnn[nH]4)cc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OC[C@H]1O[C@H](Oc2ccc(-c3ccc(-c4nnn[nH]4)cc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O",
        "std_free_energy": -5.767030715942383,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "OC[C@H]1O[C@H](Oc2ccc(-c3ccc(-c4nnn[n-]4)cc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O",
        "std_free_energy": -9.229521751403809,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]