[
  {
    "molid": "mol5516",
    "smiles": "CNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1",
        "std_free_energy": -7.316314697265625,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH+]1",
        "std_free_energy": -0.1359378844499588,
        "relative_population": 0.5736111851478435
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1",
        "std_free_energy": 0.16066226363182068,
        "relative_population": 0.4263888148521565
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]