[
  {
    "molid": "mol29613",
    "smiles": "Nc1nc(O)cc[n+]1C1OC(CO)C2OC21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc([O-])cc[n+]1[C@@H]1O[C@@H](CO)[C@H]2O[C@H]21",
        "std_free_energy": -4.648436069488525,
        "relative_population": 0.9998754359410251
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1nc([O-])cc[n+]1[C@@H]1O[C@@H](CO)[C@H]2O[C@H]21",
        "std_free_energy": 6.270607948303223,
        "relative_population": 0.21349437135523908
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc(O)cc[n+]1[C@@H]1O[C@@H](CO)[C@H]2O[C@H]21",
        "std_free_energy": 4.966618537902832,
        "relative_population": 0.7865056286447609
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]