[
  {
    "molid": "mol28207",
    "smiles": "CN(C)c1ccc(S)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH+](C)c1ccc([S-])cc1",
        "std_free_energy": -3.88676118850708,
        "relative_population": 0.2565410378918077
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN(C)c1ccc(S)cc1",
        "std_free_energy": -4.950786113739014,
        "relative_population": 0.7434589621081922
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)c1ccc([S-])cc1",
        "std_free_energy": -3.3315353393554688,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]