[
  {
    "molid": "mol29704",
    "smiles": "Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": -6.882488250732422,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1[O-]",
        "std_free_energy": 8.662281036376953,
        "relative_population": 0.3402523946393327
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H]1O",
        "std_free_energy": 8.92742919921875,
        "relative_population": 0.2610049875551877
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[NH-]c1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": 9.337068557739258,
        "relative_population": 0.17327850542724477
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "Nc1nccc2c1ncn2[C@@H]1O[C@H](C[O-])[C@@H](O)[C@H]1O",
        "std_free_energy": 9.073807716369629,
        "relative_population": 0.22546411237823466
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.38,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]