[
  {
    "molid": "mol31044",
    "smiles": "CCN(CC)c1ccc(C2(c3ccc(N(CC)CC)cc3)OS(=O)(=O)c3cc(S(=O)(=O)O)c(O)cc32)cc1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN(CC)c1ccc(C2(c3ccc([NH+](CC)CC)cc3)OS(=O)(=O)c3cc(S(=O)(=O)[O-])c([O-])cc32)cc1",
        "std_free_energy": -4.607254505157471,
        "relative_population": 0.062151223280165396
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCN(CC)c1ccc(C2(c3ccc(N(CC)CC)cc3)OS(=O)(=O)c3cc(S(=O)(=O)[O-])c(O)cc32)cc1",
        "std_free_energy": -7.3194499015808105,
        "relative_population": 0.9361408040976726
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CCN(CC)c1ccc(C2(c3ccc(N(CC)CC)cc3)OS(=O)(=O)c3cc(S(=O)(=O)[O-])c([O-])cc32)cc1",
        "std_free_energy": -0.2668982744216919,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.63,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]