[
  {
    "molid": "mol29998",
    "smiles": "C[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1",
        "std_free_energy": -5.698220252990723,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@H](C[NH+]1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1",
        "std_free_energy": -6.160743713378906,
        "relative_population": 0.9924439281835516
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]