[
  {
    "molid": "mol16883",
    "smiles": "c1coc(CNCCCNc2ccnc3cc(Cc4ccc5c(c4)OCO5)ccc23)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1coc(CNCCCNc2ccnc3cc(Cc4ccc5c(c4)OCO5)ccc23)c1",
        "std_free_energy": -2.0882949829101562,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1coc(C[NH2+]CCCNc2ccnc3cc(Cc4ccc5c(c4)OCO5)ccc23)c1",
        "std_free_energy": -7.8549041748046875,
        "relative_population": 0.40287615364920304
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1coc(CNCCCNc2cc[nH+]c3cc(Cc4ccc5c(c4)OCO5)ccc23)c1",
        "std_free_energy": -7.4716644287109375,
        "relative_population": 0.27462031133287496
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1coc(CNCCC[NH2+]c2ccnc3cc(Cc4ccc5c(c4)OCO5)ccc23)c1",
        "std_free_energy": -7.632389068603516,
        "relative_population": 0.32250353501792195
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]