[
  {
    "molid": "mol32786",
    "smiles": "Cc1cc2ncn(C3OC(CO)C(O)C(O)C3O)c2cc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2cc1C",
        "std_free_energy": -6.763293266296387,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc2[nH+]cn([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2cc1C",
        "std_free_energy": -2.078688859939575,
        "relative_population": 0.684274834293526
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]([OH2+])[C@@H]3O)c2cc1C",
        "std_free_energy": 0.28749752044677734,
        "relative_population": 0.06421091816147886
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc2ncn([C@@H]3O[C@H](C[OH2+])[C@H](O)[C@@H](O)[C@@H]3O)c2cc1C",
        "std_free_energy": 0.050799641758203506,
        "relative_population": 0.08135897389458555
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1cc2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3[OH2+])c2cc1C",
        "std_free_energy": -0.12428297102451324,
        "relative_population": 0.09692657688287752
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1cc2ncn([C@@H]3O[C@H](CO)[C@H]([OH2+])[C@@H](O)[C@@H]3O)c2cc1C",
        "std_free_energy": 0.15608340501785278,
        "relative_population": 0.07322869676753221
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.6300001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]