[
  {
    "molid": "mol16944",
    "smiles": "COc1ccc(F)cc1CNCCCNc1ccnc2cc(CCC(C)C)ccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(F)cc1CNCCCNc1ccnc2cc(CCC(C)C)ccc12",
        "std_free_energy": -1.4873137474060059,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(F)cc1CNCCCNc1cc[nH+]c2cc(CCC(C)C)ccc12",
        "std_free_energy": -7.348433017730713,
        "relative_population": 0.23627444222826255
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(F)cc1C[NH2+]CCCNc1ccnc2cc(CCC(C)C)ccc12",
        "std_free_energy": -7.812291145324707,
        "relative_population": 0.375722991741493
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(F)cc1CNCCC[NH2+]c1ccnc2cc(CCC(C)C)ccc12",
        "std_free_energy": -7.844450950622559,
        "relative_population": 0.3880025660302445
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]