[
  {
    "molid": "mol15440",
    "smiles": "CSc1nc(N)c2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1nc(N)c2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1",
        "std_free_energy": -7.318533420562744,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1nc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2c(N)[nH+]1",
        "std_free_energy": 2.551377534866333,
        "relative_population": 0.270218135981596
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1nc(N)c2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[nH+]1",
        "std_free_energy": 2.581406831741333,
        "relative_population": 0.26222430068204866
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CSc1nc(N)c2c(n1)[nH+]cn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": 2.662242889404297,
        "relative_population": 0.24186124387993388
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CSc1nc([NH3+])c2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1",
        "std_free_energy": 2.731416702270508,
        "relative_population": 0.2256963194564216
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]