[
  {
    "molid": "mol29614",
    "smiles": "Nc1nc(=O)ccn1C1OC(CO)C2OC21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(=O)ccn1[C@@H]1O[C@@H](CO)[C@H]2O[C@H]21",
        "std_free_energy": -6.7704548835754395,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH-]c1nc(=O)ccn1[C@@H]1O[C@@H](CO)[C@H]2O[C@H]21",
        "std_free_energy": 11.178133010864258,
        "relative_population": 0.15984460724974664
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1nc(=O)ccn1[C@@H]1O[C@@H](C[O-])[C@H]2O[C@H]21",
        "std_free_energy": 9.51874828338623,
        "relative_population": 0.8401553927502533
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]