[
  {
    "molid": "mol16843",
    "smiles": "COc1ccc(F)cc1CNCCCNc1ccnc2cc(Oc3cccc(N(C)C)c3)ccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(F)cc1CNCCCNc1ccnc2cc(Oc3cccc(N(C)C)c3)ccc12",
        "std_free_energy": -1.0756843090057373,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(F)cc1CNCCC[NH2+]c1ccnc2cc(Oc3cccc(N(C)C)c3)ccc12",
        "std_free_energy": -8.26312255859375,
        "relative_population": 0.2937207236300425
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(F)cc1C[NH2+]CCCNc1ccnc2cc(Oc3cccc(N(C)C)c3)ccc12",
        "std_free_energy": -8.588656425476074,
        "relative_population": 0.40673556756068424
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(F)cc1CNCCCNc1ccnc2cc(Oc3cccc([NH+](C)C)c3)ccc12",
        "std_free_energy": -7.2198486328125,
        "relative_population": 0.10347763169631134
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1ccc(F)cc1CNCCCNc1cc[nH+]c2cc(Oc3cccc(N(C)C)c3)ccc12",
        "std_free_energy": -7.858944892883301,
        "relative_population": 0.196066077112962
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]