[
  {
    "molid": "mol16949",
    "smiles": "COc1ccc(F)cc1CNCCCNc1ccnc2cc(CC3CCCCC3)ccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(F)cc1CNCCCNc1ccnc2cc(CC3CCCCC3)ccc12",
        "std_free_energy": -1.3334853649139404,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(F)cc1CNCCC[NH2+]c1ccnc2cc(CC3CCCCC3)ccc12",
        "std_free_energy": -7.679006576538086,
        "relative_population": 0.35013239013248737
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(F)cc1C[NH2+]CCCNc1ccnc2cc(CC3CCCCC3)ccc12",
        "std_free_energy": -7.798712253570557,
        "relative_population": 0.39465699379731317
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(F)cc1CNCCCNc1cc[nH+]c2cc(CC3CCCCC3)ccc12",
        "std_free_energy": -7.362784385681152,
        "relative_population": 0.2552106160701994
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]