[
  {
    "molid": "mol29877",
    "smiles": "CCC/C(=N\\OCC)C1=C(O)CC(CC(C)SCC)CC1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC/C(=N\\OCC)C1=C(O)C[C@H](C[C@H](C)SCC)CC1=O",
        "std_free_energy": -4.089999675750732,
        "relative_population": 0.9999744983326219
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CCC/C(=N\\OCC)C1=C([O-])C[C@H](C[C@H](C)SCC)CC1=O",
        "std_free_energy": -4.10087776184082,
        "relative_population": 0.9939138637611951
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.58,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]