[
  {
    "molid": "mol21687",
    "smiles": "Cc1ccc(OCC(O)CNC(C)C)c(OCC(O)CNC(C)C)c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(OC[C@H](O)C[NH2+]C(C)C)c(OC[C@@H](O)CNC(C)C)c1",
        "std_free_energy": -8.157581329345703,
        "relative_population": 0.4830635040875241
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc(OC[C@H](O)CNC(C)C)c(OC[C@@H](O)C[NH2+]C(C)C)c1",
        "std_free_energy": -8.225353240966797,
        "relative_population": 0.5169364959124759
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1ccc(OC[C@H](O)C[NH2+]C(C)C)c(OC[C@@H](O)C[NH2+]C(C)C)c1",
        "std_free_energy": -13.156404495239258,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.24,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]