[
  {
    "molid": "mol15557",
    "smiles": "Nc1ncc2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncc2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1",
        "std_free_energy": -7.937936782836914,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc2c(c[nH+]1)ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O",
        "std_free_energy": 1.081663966178894,
        "relative_population": 0.31527956191073314
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ncc2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH+]1",
        "std_free_energy": 1.3546044826507568,
        "relative_population": 0.23997127457059655
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1ncc2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1",
        "std_free_energy": 1.2703750133514404,
        "relative_population": 0.26105959019568203
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1ncc2[nH+]cn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1",
        "std_free_energy": 1.6218764781951904,
        "relative_population": 0.1836895733229883
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]