[
  {
    "molid": "mol38023",
    "smiles": "Nc1nc(=O)n(C2CC(O)C(CO)O2)cc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1O",
        "std_free_energy": -6.540095329284668,
        "relative_population": 0.9998530450334326
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1[nH+]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1O",
        "std_free_energy": 2.3344101905822754,
        "relative_population": 0.5277944010575532
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc(=[OH+])n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1O",
        "std_free_energy": 4.538681507110596,
        "relative_population": 0.058232027228870616
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "[NH3+]c1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1O",
        "std_free_energy": 3.2456014156341553,
        "relative_population": 0.21219710661019506
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](C[OH2+])O2)cc1O",
        "std_free_energy": 3.305291175842285,
        "relative_population": 0.19990171698260034
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]