[
  {
    "molid": "mol29617",
    "smiles": "CC(C)(CO)NCC(O)CS(=O)(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(CO)[NH2+]C[C@H](O)CS(=O)(=O)[O-]",
        "std_free_energy": -10.395347595214844,
        "relative_population": 0.9998212992320332
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC(C)(CO)NC[C@H](O)CS(=O)(=O)[O-]",
        "std_free_energy": -6.242701530456543,
        "relative_population": 0.9999979528515857
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.10999965667725,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.11,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]