[
  {
    "molid": "mol16891",
    "smiles": "COc1cccc(CNCCCNc2ccnc3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc23)c1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1cccc(CNCCCNc2cc[nH+]c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc23)c1[O-]",
        "std_free_energy": -1.1234411001205444,
        "relative_population": 0.08174801537010074
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1cccc(CNCCCNc2ccnc3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc23)c1O",
        "std_free_energy": -2.306094169616699,
        "relative_population": 0.2667453884601615
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      {
        "id": "0_4",
        "charge": 0,
        "smiles": "COc1cccc(C[NH2+]CCCNc2ccnc3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc23)c1[O-]",
        "std_free_energy": -3.1522088050842285,
        "relative_population": 0.6216698957473762
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc(CNCCC[NH2+]c2ccnc3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc23)c1O",
        "std_free_energy": -8.537665367126465,
        "relative_population": 0.27095251014147737
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cccc(CNCCCNc2cc[nH+]c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc23)c1O",
        "std_free_energy": -8.100107192993164,
        "relative_population": 0.17492991221274476
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "COc1cccc(C[NH2+]CCCNc2ccnc3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc23)c1O",
        "std_free_energy": -9.203071594238281,
        "relative_population": 0.5270786578599121
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]