[
  {
    "molid": "mol31817",
    "smiles": "CC1(C)S[C@H]([C@H](NC(=O)CCOc2ccccc2)C(=O)O)N[C@H]1C(=O)O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1(C)S[C@H]([C@H](NC(=O)CCOc2ccccc2)C(=O)O)N[C@H]1C(=O)[O-]",
        "std_free_energy": -9.753100395202637,
        "relative_population": 0.07683459872048296
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC1(C)S[C@H]([C@H](NC(=O)CCOc2ccccc2)C(=O)[O-])N[C@H]1C(=O)O",
        "std_free_energy": -9.341861724853516,
        "relative_population": 0.05092817834971939
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "CC1(C)S[C@H]([C@H](NC(=O)CCOc2ccccc2)C(=O)[O-])[NH2+][C@H]1C(=O)[O-]",
        "std_free_energy": -12.182485580444336,
        "relative_population": 0.8722187287014228
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC1(C)S[C@H]([C@H](NC(=O)CCOc2ccccc2)C(=O)[O-])N[C@H]1C(=O)[O-]",
        "std_free_energy": -11.620488166809082,
        "relative_population": 0.9999397442327218
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.29,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      }
    ]
  }
]