[
  {
    "molid": "mol6215",
    "smiles": "COc1cccc(C(O)CNC(C)C)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc([C@H](O)CNC(C)C)c1",
        "std_free_energy": -2.5149755477905273,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc([C@H](O)C[NH2+]C(C)C)c1",
        "std_free_energy": -9.349159240722656,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.54,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]