[
  {
    "molid": "mol8005",
    "smiles": "Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": -7.268582344055176,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1[nH+]cnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": -1.1392232179641724,
        "relative_population": 0.46189788523197456
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc[nH+]c2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": -0.5790143013000488,
        "relative_population": 0.26378514374781953
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": -0.6181636452674866,
        "relative_population": 0.2743169710202058
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]