[
  {
    "molid": "mol26575",
    "smiles": "CC1(C)/C(=C\\C=C\\C=C\\c2sc3ccccc3[n+]2CCCCCC(=O)O)Nc2ccc(S(=O)(=O)[O-])cc21",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC1(C)/C(=C\\C=C\\C=C\\c2sc3ccccc3[n+]2CCCCCC(=O)[O-])Nc2ccc(S(=O)(=O)O)cc21",
        "std_free_energy": -5.185089111328125,
        "relative_population": 0.3260260339137253
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC1(C)/C(=C\\C=C\\C=C\\c2sc3ccccc3[n+]2CCCCCC(=O)O)Nc2ccc(S(=O)(=O)[O-])cc21",
        "std_free_energy": -5.910830497741699,
        "relative_population": 0.6736553454480735
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC1(C)/C(=C\\C=C\\C=C\\c2sc3ccccc3[n+]2CCCCCC(=O)[O-])Nc2ccc(S(=O)(=O)[O-])cc21",
        "std_free_energy": -9.997218132019043,
        "relative_population": 0.9999886147704727
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]