[
  {
    "molid": "mol32276",
    "smiles": "Nc1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1nc(O)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1",
        "std_free_energy": -7.612564563751221,
        "relative_population": 0.9999994271346253
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(O)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3[OH2+])c2n1",
        "std_free_energy": 2.7352142333984375,
        "relative_population": 0.9915153246502492
      },
      {
        "id": "2_11",
        "charge": 2,
        "smiles": "Nc1nc(O)c2ncn([C@@H]3O[C@@H](CO)[C@@H]([OH2+])[C@H]3[OH2+])c2n1",
        "std_free_energy": 17.142377853393555,
        "relative_population": 0.5172019538645065
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "Nc1nc([O-])c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1",
        "std_free_energy": -1.0443238019943237,
        "relative_population": 0.9989901962139155
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4099998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]