[
  {
    "molid": "mol16943",
    "smiles": "COc1ccc(F)cc1CNCCCNc1ccnc2cc(C3CCCCC3)ccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(F)cc1CNCCCNc1ccnc2cc(C3CCCCC3)ccc12",
        "std_free_energy": -1.212252140045166,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(F)cc1CNCCCNc1cc[nH+]c2cc(C3CCCCC3)ccc12",
        "std_free_energy": -7.351489067077637,
        "relative_population": 0.26399146557589415
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(F)cc1C[NH2+]CCCNc1ccnc2cc(C3CCCCC3)ccc12",
        "std_free_energy": -7.8111443519592285,
        "relative_population": 0.41803788406037296
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(F)cc1CNCCC[NH2+]c1ccnc2cc(C3CCCCC3)ccc12",
        "std_free_energy": -7.53753137588501,
        "relative_population": 0.3179706503637329
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]