[
  {
    "molid": "mol11612",
    "smiles": "CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": -7.715490341186523,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": 0.6548069715499878,
        "relative_population": 0.24677474891018503
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": 0.5915298461914062,
        "relative_population": 0.26289457549339873
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": 1.05940842628479,
        "relative_population": 0.16465864587688914
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": 0.37739211320877075,
        "relative_population": 0.3256720297195271
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]