[
  {
    "molid": "mol16935",
    "smiles": "COc1cccc(CNCCCNc2ccnc3cc(CC4CCCCC4)ccc23)c1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1cccc(CNCCCNc2ccnc3cc(CC4CCCCC4)ccc23)c1O",
        "std_free_energy": -1.5756983757019043,
        "relative_population": 0.25320557471649935
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "COc1cccc(C[NH2+]CCCNc2ccnc3cc(CC4CCCCC4)ccc23)c1[O-]",
        "std_free_energy": -2.576608896255493,
        "relative_population": 0.6889110948444214
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccc(CNCCC[NH2+]c2ccnc3cc(CC4CCCCC4)ccc23)c1O",
        "std_free_energy": -8.546833992004395,
        "relative_population": 0.28827619443186325
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cccc(CNCCCNc2cc[nH+]c3cc(CC4CCCCC4)ccc23)c1O",
        "std_free_energy": -8.458023071289062,
        "relative_population": 0.2637780706969321
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cccc(C[NH2+]CCCNc2ccnc3cc(CC4CCCCC4)ccc23)c1O",
        "std_free_energy": -8.926409721374512,
        "relative_population": 0.4213630267324875
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]