[
  {
    "molid": "mol28964",
    "smiles": "CP(=O)(S)NCc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[P@@](=O)(S)NCc1ccccc1",
        "std_free_energy": -4.899040222167969,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[CH2-][P@@](=O)(S)NCc1ccccc1",
        "std_free_energy": 5.5721259117126465,
        "relative_population": 0.27208687720354807
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[P@@](=O)(S)[N-]Cc1ccccc1",
        "std_free_energy": 4.5880656242370605,
        "relative_population": 0.7279131227964519
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.86,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]