[
  {
    "molid": "mol28995",
    "smiles": "COc1ccc(CNP(C)(=O)S)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(CN[P@](C)(=O)S)cc1",
        "std_free_energy": -5.2321038246154785,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccc(C[N-][P@](C)(=O)S)cc1",
        "std_free_energy": 5.150115013122559,
        "relative_population": 0.7652393234325935
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[CH2-][P@@](=O)(S)NCc1ccc(OC)cc1",
        "std_free_energy": 6.331737041473389,
        "relative_population": 0.2347606765674066
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.13,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]