[
  {
    "molid": "mol38356",
    "smiles": "CC1(C)NC(C(=O)O)C(C)(C)S1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC1(C)[NH2+][C@H](C(=O)[O-])C(C)(C)S1",
        "std_free_energy": -10.109292984008789,
        "relative_population": 0.9993995646247577
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1(C)[NH2+][C@H](C(=O)O)C(C)(C)S1",
        "std_free_energy": 0.9181215763092041,
        "relative_population": 0.9498060662667014
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1(C)N[C@H](C(O)=[OH+])C(C)(C)S1",
        "std_free_energy": 3.858485221862793,
        "relative_population": 0.050193933733298564
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.89999997615814,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]