[
  {
    "molid": "mol15788",
    "smiles": "Nc1cncn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cncn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O",
        "std_free_energy": -5.874534606933594,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cncn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O",
        "std_free_energy": -2.905379056930542,
        "relative_population": 0.23752441712633396
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1c[nH+]cn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O",
        "std_free_energy": -4.07167911529541,
        "relative_population": 0.7624755828736661
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]