[
  {
    "molid": "mol19895",
    "smiles": "Cc1c[nH]c(Cc2ccc(OCC(O)CNC(C)(C)C)cc2)n1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c[nH]c(Cc2ccc(OC[C@H](O)C[NH2+]C(C)(C)C)cc2)n1",
        "std_free_energy": -8.654781341552734,
        "relative_population": 0.7606204402506821
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c[nH]c(Cc2ccc(OC[C@H](O)CNC(C)(C)C)cc2)[nH+]1",
        "std_free_energy": -7.498697280883789,
        "relative_population": 0.23937955974931785
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1c[nH]c(Cc2ccc(OC[C@H](O)C[NH2+]C(C)(C)C)cc2)[nH+]1",
        "std_free_energy": -9.855056762695312,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.93,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]