[
  {
    "molid": "mol37836",
    "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1CO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1CO",
        "std_free_energy": -6.650260925292969,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[CH-]Oc3ccccc3)C(=O)N2[C@H]1CO",
        "std_free_energy": 6.015534400939941,
        "relative_population": 0.1349339849184624
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC1(C)S[C@@H]2[C@H]([N-]C(=O)COc3ccccc3)C(=O)N2[C@H]1CO",
        "std_free_energy": 4.191551208496094,
        "relative_population": 0.8361172468494382
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.09999990463257,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]