[
  {
    "molid": "mol8182",
    "smiles": "Cc1nc2cnc(N(C)C)nc2n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2cnc(N(C)C)nc2n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1=O",
        "std_free_energy": -7.573004245758057,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2cnc([NH+](C)C)nc2n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1=O",
        "std_free_energy": 1.5108240842819214,
        "relative_population": 0.3107523628938623
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2c[nH+]c(N(C)C)nc2n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1=O",
        "std_free_energy": 1.911317229270935,
        "relative_population": 0.20820083967935185
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1[nH+]c2cnc(N(C)C)nc2n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1=O",
        "std_free_energy": 1.714175820350647,
        "relative_population": 0.25357118648204713
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc2cnc(N(C)C)[nH+]c2n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1=O",
        "std_free_energy": 1.8227773904800415,
        "relative_population": 0.22747561094473856
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.14,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]