[
  {
    "molid": "mol29982",
    "smiles": "Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc2c(OC[C@H](CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1",
        "std_free_energy": -3.6219592094421387,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc2c(OC[C@H](C[NH2+]C(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1",
        "std_free_energy": -8.505477905273438,
        "relative_population": 0.9994116812562954
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]