[
  {
    "molid": "mol4513",
    "smiles": "Cc1cc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)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": -6.822429656982422,
        "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": -2.1229076385498047,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.63000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]