[
  {
    "molid": "mol30118",
    "smiles": "NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O",
    "microspecies": [
      {
        "id": "3_2",
        "charge": 3,
        "smiles": "NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H]([OH2+])[C@@H]1[OH2+]",
        "std_free_energy": -11.036670684814453,
        "relative_population": 0.9999412710634583
      },
      {
        "id": "4_2",
        "charge": 4,
        "smiles": "NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O[C@H]3O[C@H](C[OH2+])[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]([NH3+])C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O",
        "std_free_energy": 1.6350411176681519,
        "relative_population": 0.39136045753981774
      },
      {
        "id": "4_13",
        "charge": 4,
        "smiles": "NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](C[OH2+])[C@@H](O)[C@H]([NH3+])[C@H]3[OH2+])[C@H](N)C[C@@H]2N)[C@H](O)[C@@H]([OH2+])[C@@H]1O",
        "std_free_energy": 3.3502533435821533,
        "relative_population": 0.0704157384485303
      },
      {
        "id": "4_26",
        "charge": 4,
        "smiles": "N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]3[OH2+])[C@@H](N)C[C@H]2N)O[C@H](CO)[C@H]1[OH2+]",
        "std_free_energy": 1.6077303886413574,
        "relative_population": 0.40219608793566763
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.2,
        "charge_state_pre": 4,
        "charge_state_post": 3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]