[
  {
    "molid": "mol16907",
    "smiles": "COc1cccc(CNCCCNc2ccnc3cc(Cc4cc(C)cc(C)c4)ccc23)c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc(CNCCCNc2ccnc3cc(Cc4cc(C)cc(C)c4)ccc23)c1O",
        "std_free_energy": -2.0700249671936035,
        "relative_population": 0.2989428967928899
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1cccc(C[NH2+]CCCNc2ccnc3cc(Cc4cc(C)cc(C)c4)ccc23)c1[O-]",
        "std_free_energy": -2.858757734298706,
        "relative_population": 0.6578555258441592
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cccc(C[NH2+]CCCNc2ccnc3cc(Cc4cc(C)cc(C)c4)ccc23)c1O",
        "std_free_energy": -8.950200080871582,
        "relative_population": 0.34706563869046264
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "COc1cccc(CNCCCNc2cc[nH+]c3cc(Cc4cc(C)cc(C)c4)ccc23)c1O",
        "std_free_energy": -8.705557823181152,
        "relative_population": 0.27174704850062675
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "COc1cccc(CNCCC[NH2+]c2ccnc3cc(Cc4cc(C)cc(C)c4)ccc23)c1O",
        "std_free_energy": -8.99911880493164,
        "relative_population": 0.364465773293186
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]