[
  {
    "molid": "mol16887",
    "smiles": "COc1ccc(F)cc1CNCCCNc1ccnc2cc(-c3ccc(C(F)(F)F)cc3)ccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(F)cc1CNCCCNc1ccnc2cc(-c3ccc(C(F)(F)F)cc3)ccc12",
        "std_free_energy": -1.7334849834442139,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(F)cc1C[NH2+]CCCNc1ccnc2cc(-c3ccc(C(F)(F)F)cc3)ccc12",
        "std_free_energy": -8.094932556152344,
        "relative_population": 0.40983903515528597
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(F)cc1CNCCCNc1cc[nH+]c2cc(-c3ccc(C(F)(F)F)cc3)ccc12",
        "std_free_energy": -7.767284393310547,
        "relative_population": 0.2953367771323126
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(F)cc1CNCCC[NH2+]c1ccnc2cc(-c3ccc(C(F)(F)F)cc3)ccc12",
        "std_free_energy": -7.765547275543213,
        "relative_population": 0.29482418771240143
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]