[
  {
    "molid": "mol31449",
    "smiles": "NC(Cc1c[nH]c2ccccc12)C(=O)NO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO",
        "std_free_energy": -6.038295269012451,
        "relative_population": 0.9460153479267737
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N[O-]",
        "std_free_energy": -3.174736261367798,
        "relative_population": 0.05398465207322636
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NO",
        "std_free_energy": -7.502184867858887,
        "relative_population": 0.999573697023898
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[N-]O",
        "std_free_energy": 1.749220371246338,
        "relative_population": 0.18224248073036878
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[O-]",
        "std_free_energy": 0.2486044019460678,
        "relative_population": 0.8172573844905286
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.09000015258789,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.09,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]