[
  {
    "molid": "mol16918",
    "smiles": "COc1cccc(CNCCCNc2ccnc3cc(CC(C)C)ccc23)c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc(CNCCCNc2cc[nH+]c3cc(CC(C)C)ccc23)c1[O-]",
        "std_free_energy": -3.1304874420166016,
        "relative_population": 0.49667034352348327
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1cccc(C[NH2+]CCCNc2ccnc3cc(CC(C)C)ccc23)c1[O-]",
        "std_free_energy": -2.7897753715515137,
        "relative_population": 0.35326357257849106
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "COc1cccc(CNCCCNc2ccnc3cc(CC(C)C)ccc23)c1O",
        "std_free_energy": -1.8182876110076904,
        "relative_population": 0.1337171411973298
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc(C[NH2+]CCCNc2ccnc3cc(CC(C)C)ccc23)c1O",
        "std_free_energy": -8.857450485229492,
        "relative_population": 0.3149487965495392
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cccc(CNCCC[NH2+]c2ccnc3cc(CC(C)C)ccc23)c1O",
        "std_free_energy": -9.07835865020752,
        "relative_population": 0.3928069382739346
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cccc(CNCCCNc2cc[nH+]c3cc(CC(C)C)ccc23)c1O",
        "std_free_energy": -8.669920921325684,
        "relative_population": 0.26109400400332106
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]