[
  {
    "molid": "mol19880",
    "smiles": "COc1ccc(CCNCC(O)COc2ccc(-c3nc(C(C)=O)c(C)[nH]3)cc2)cc1OC",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(-c3nc(C(C)=O)c(C)[nH]3)cc2)cc1OC",
        "std_free_energy": -8.801797866821289,
        "relative_population": 0.8547500077815887
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(CCNC[C@H](O)COc2ccc(-c3[nH]c(C)c(C(C)=O)[nH+]3)cc2)cc1OC",
        "std_free_energy": -7.029445171356201,
        "relative_population": 0.1452499922184112
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(-c3[nH]c(C)c(C(C)=O)[nH+]3)cc2)cc1OC",
        "std_free_energy": -3.5928971767425537,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]