[
  {
    "molid": "mol16869",
    "smiles": "COc1cccc(CNCCCNc2ccnc3cc(Oc4ccc(F)cc4)ccc23)c1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1cccc(CNCCCNc2cc[nH+]c3cc(Oc4ccc(F)cc4)ccc23)c1[O-]",
        "std_free_energy": -2.1214261054992676,
        "relative_population": 0.20142610693123392
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1cccc(CNCCCNc2ccnc3cc(Oc4ccc(F)cc4)ccc23)c1O",
        "std_free_energy": -1.8393104076385498,
        "relative_population": 0.151912834829381
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "COc1cccc(C[NH2+]CCCNc2ccnc3cc(Oc4ccc(F)cc4)ccc23)c1[O-]",
        "std_free_energy": -3.2515616416931152,
        "relative_population": 0.6236305560006103
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccc(CNCCCNc2cc[nH+]c3cc(Oc4ccc(F)cc4)ccc23)c1O",
        "std_free_energy": -8.607098579406738,
        "relative_population": 0.2549034790020376
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cccc(C[NH2+]CCCNc2ccnc3cc(Oc4ccc(F)cc4)ccc23)c1O",
        "std_free_energy": -9.159042358398438,
        "relative_population": 0.442671844750426
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cccc(CNCCC[NH2+]c2ccnc3cc(Oc4ccc(F)cc4)ccc23)c1O",
        "std_free_energy": -8.714437484741211,
        "relative_population": 0.28378697399106395
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]