[
  {
    "molid": "mol36822",
    "smiles": "CC(=O)Nc1ccc2c(c1)C([P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1-2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)[N-]c1ccc2c(c1)[C@@H]([P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1-2",
        "std_free_energy": 3.0348801612854004,
        "relative_population": 0.05272070780999247
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(=O)Nc1ccc2c3ccccc3[c-]([P+](c3ccccc3)(c3ccccc3)c3ccccc3)c2c1",
        "std_free_energy": 0.146294504404068,
        "relative_population": 0.9472792921900075
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)Nc1ccc2c(c1)[C@@H]([P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1-2",
        "std_free_energy": -4.9277825355529785,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]