[
  {
    "molid": "mol4533",
    "smiles": "Cc1ccc2c(c1)ncn2[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc2c(c1)ncn2[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O",
        "std_free_energy": -7.11065149307251,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc2c(c1)[nH+]cn2[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O",
        "std_free_energy": -1.6306681632995605,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.17000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]