[
  {
    "molid": "mol19872",
    "smiles": "COc1ccc(CCNCC(O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cc2C)cc1OC",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(CCNC[C@H](O)COc2ccc(-c3[nH]cc(-c4cccs4)[nH+]3)cc2C)cc1OC",
        "std_free_energy": -7.083965301513672,
        "relative_population": 0.1642844459024843
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cc2C)cc1OC",
        "std_free_energy": -8.710654258728027,
        "relative_population": 0.8357155540975157
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(-c3[nH]cc(-c4cccs4)[nH+]3)cc2C)cc1OC",
        "std_free_energy": -4.616379737854004,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.55,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]