[
  {
    "molid": "mol34409",
    "smiles": "COc1ccc(OP(=O)(NNS(=O)(=O)c2ccc(C)cc2)N(CCCl)CCCl)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(O[P@](=O)(NNS(=O)(=O)c2ccc(C)cc2)N(CCCl)CCCl)cc1",
        "std_free_energy": -6.954066276550293,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(O[P@](=O)(N[NH2+]S(=O)(=O)c2ccc(C)cc2)N(CCCl)CCCl)cc1",
        "std_free_energy": 3.6642048358917236,
        "relative_population": 0.9919877919902456
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.17000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]