[
  {
    "molid": "mol29746",
    "smiles": "C[n+]1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[n+]1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N",
        "std_free_energy": -0.4462832808494568,
        "relative_population": 1.0
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[n+]1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[OH2+])c1N",
        "std_free_energy": 8.093313217163086,
        "relative_population": 0.8312228006755774
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[n+]1cnc2c(ncn2[C@@H]2O[C@H](C[OH2+])[C@@H](O)[C@H]2O)c1N",
        "std_free_energy": 10.21760082244873,
        "relative_population": 0.09934615484785428
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.25,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]