[
  {
    "molid": "mol11793",
    "smiles": "Nc1ccc(P(=O)(O)Oc2ccccc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]c1ccc([P@](=O)([O-])Oc2ccccc2)cc1",
        "std_free_energy": -3.7681970596313477,
        "relative_population": 0.5623623996951351
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1ccc([P@](=O)(O)Oc2ccccc2)cc1",
        "std_free_energy": -3.517441749572754,
        "relative_population": 0.4376376003048649
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc([P@](=O)([O-])Oc2ccccc2)cc1",
        "std_free_energy": -11.584854125976562,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]