[
  {
    "molid": "mol21847",
    "smiles": "OCC1OC(n2cnc3c2N=CNCC3O)CC1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OC[C@@H]1O[C@H](n2cnc3c2N=CNC[C@@H]3O)C[C@H]1O",
        "std_free_energy": -6.6096062660217285,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OC[C@@H]1O[C@H](n2cnc3c2[NH+]=CNC[C@@H]3O)C[C@H]1O",
        "std_free_energy": -2.262016534805298,
        "relative_population": 0.4100944976688551
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "OC[C@@H]1O[C@H](n2c[nH+]c3c2N=CNC[C@@H]3O)C[C@H]1O",
        "std_free_energy": -2.625591278076172,
        "relative_population": 0.589905502331145
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      }
    ]
  }
]