[
  {
    "molid": "mol29621",
    "smiles": "O=c1ccn(C2CC(O)C(CO)O2)c(=O)[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1ccn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]1",
        "std_free_energy": -7.120727062225342,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=c1ccn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[n-]1",
        "std_free_energy": -0.5209946036338806,
        "relative_population": 0.998903361271565
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.3000002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.26000022888184,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.26,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]