[
  {
    "molid": "mol29745",
    "smiles": "Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1",
        "std_free_energy": -7.621647834777832,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1",
        "std_free_energy": -0.30678874254226685,
        "relative_population": 0.2020497115041675
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)[nH+]1",
        "std_free_energy": -0.4059809446334839,
        "relative_population": 0.22311915715501146
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH+]1",
        "std_free_energy": 0.013319641351699829,
        "relative_population": 0.14670230242128587
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1nc(N)c2ncn([C@@H]3O[C@H](C[OH2+])[C@@H](O)[C@H]3O)c2n1",
        "std_free_energy": 0.44585222005844116,
        "relative_population": 0.0951898007500024
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "Nc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1",
        "std_free_energy": 0.2026662826538086,
        "relative_population": 0.1213960982494904
      },
      {
        "id": "1_8",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": -0.08146394044160843,
        "relative_population": 0.16128757657949683
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]