[
  {
    "molid": "mol17355",
    "smiles": "OB(O)c1cc2cc(CNc3ccc(N4CCOCC4)cc3)ccc2s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OB(O)c1cc2cc(CNc3ccc(N4CCOCC4)cc3)ccc2s1",
        "std_free_energy": -4.024092674255371,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OB(O)c1cc2cc(C[NH2+]c3ccc(N4CCOCC4)cc3)ccc2s1",
        "std_free_energy": 1.3430304527282715,
        "relative_population": 0.2950597680560646
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "OB(O)c1cc2cc(CNc3ccc([NH+]4CCOCC4)cc3)ccc2s1",
        "std_free_energy": 0.4720953702926636,
        "relative_population": 0.7049402319439354
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.39,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]