[
  {
    "molid": "mol31966",
    "smiles": "O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)NCCOCCc1cccc(C(F)(F)F)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12)NCCOCCc1cccc(C(F)(F)F)c1",
        "std_free_energy": -5.7469892501831055,
        "relative_population": 0.7966342468165145
      },
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12)NCCOCCc1cccc(C(F)(F)F)c1",
        "std_free_energy": -4.303719520568848,
        "relative_population": 0.18812863008362887
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc(O)sc12)NCCOCCc1cccc(C(F)(F)F)c1",
        "std_free_energy": -5.8923211097717285,
        "relative_population": 0.9135739414281057
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "O=S(=O)(CCCNCCc1ccc(O)c2[nH+]c(O)sc12)NCCOCCc1cccc(C(F)(F)F)c1",
        "std_free_energy": -3.384174108505249,
        "relative_population": 0.07438224822722041
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]