[
  {
    "molid": "mol16916",
    "smiles": "COc1cccc(CNCCCNc2ccnc3cc(C4CCCCC4)ccc23)c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc(C[NH2+]CCCNc2ccnc3cc(C4CCCCC4)ccc23)c1[O-]",
        "std_free_energy": -2.546541452407837,
        "relative_population": 0.4605216654969517
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1cccc(CNCCCNc2ccnc3cc(C4CCCCC4)ccc23)c1O",
        "std_free_energy": -2.0607752799987793,
        "relative_population": 0.28332473971740896
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "COc1cccc(CNCCCNc2cc[nH+]c3cc(C4CCCCC4)ccc23)c1[O-]",
        "std_free_energy": -1.920149803161621,
        "relative_population": 0.24615668230155524
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc(CNCCC[NH2+]c2ccnc3cc(C4CCCCC4)ccc23)c1O",
        "std_free_energy": -8.835351943969727,
        "relative_population": 0.34304640375642775
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cccc(C[NH2+]CCCNc2ccnc3cc(C4CCCCC4)ccc23)c1O",
        "std_free_energy": -8.900127410888672,
        "relative_population": 0.3660028765709367
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "COc1cccc(CNCCCNc2cc[nH+]c3cc(C4CCCCC4)ccc23)c1O",
        "std_free_energy": -8.575971603393555,
        "relative_population": 0.2646704283424446
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]