[
  {
    "molid": "mol15558",
    "smiles": "Nc1ncnc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncnc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c12",
        "std_free_energy": -7.343572616577148,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc[nH+]c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c12",
        "std_free_energy": 0.5830714106559753,
        "relative_population": 0.2980441048966212
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ncnc2[nH+]cn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c12",
        "std_free_energy": 0.9321753978729248,
        "relative_population": 0.21021640315620269
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1[nH+]cnc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c12",
        "std_free_energy": 0.5279976725578308,
        "relative_population": 0.3149189224541608
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "[NH3+]c1ncnc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c12",
        "std_free_energy": 1.105177402496338,
        "relative_population": 0.17682056949301525
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]