[
  {
    "molid": "mol11804",
    "smiles": "Nc1ccc(P(=O)(O)OC2CCCCC2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc([P@](=O)(O)OC2CCCCC2)cc1",
        "std_free_energy": -4.0206828117370605,
        "relative_population": 0.4820487203198265
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]c1ccc([P@](=O)([O-])OC2CCCCC2)cc1",
        "std_free_energy": -4.0925188064575195,
        "relative_population": 0.5179512796801735
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc([P@](=O)([O-])OC2CCCCC2)cc1",
        "std_free_energy": -11.025665283203125,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]