[
  {
    "molid": "mol15442",
    "smiles": "COc1nc(N)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1nc(N)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1",
        "std_free_energy": -7.718789100646973,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1nc([NH3+])c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1",
        "std_free_energy": 2.0614891052246094,
        "relative_population": 0.24662760740826056
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1nc(N)c2[nH+]cn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1",
        "std_free_energy": 2.020596981048584,
        "relative_population": 0.2569217749207956
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1nc(N)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH+]1",
        "std_free_energy": 2.039299249649048,
        "relative_population": 0.25216140845693774
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(N)[nH+]1",
        "std_free_energy": 2.0710158348083496,
        "relative_population": 0.24428920921400596
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]