[
  {
    "molid": "mol16913",
    "smiles": "COc1cccc(CNCCCNc2ccnc3cc(Cc4ccc(F)cc4)ccc23)c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc(C[NH2+]CCCNc2ccnc3cc(Cc4ccc(F)cc4)ccc23)c1[O-]",
        "std_free_energy": -2.911142587661743,
        "relative_population": 0.48489601082422445
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1cccc(CNCCCNc2cc[nH+]c3cc(Cc4ccc(F)cc4)ccc23)c1[O-]",
        "std_free_energy": -2.2974839210510254,
        "relative_population": 0.2625064860965902
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      {
        "id": "0_4",
        "charge": 0,
        "smiles": "COc1cccc(CNCCCNc2ccnc3cc(Cc4ccc(F)cc4)ccc23)c1O",
        "std_free_energy": -2.193066358566284,
        "relative_population": 0.23647872074627282
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc(CNCCC[NH2+]c2ccnc3cc(Cc4ccc(F)cc4)ccc23)c1O",
        "std_free_energy": -8.8365478515625,
        "relative_population": 0.31583518707330877
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cccc(CNCCCNc2cc[nH+]c3cc(Cc4ccc(F)cc4)ccc23)c1O",
        "std_free_energy": -8.63652229309082,
        "relative_population": 0.2585773716341688
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "COc1cccc(C[NH2+]CCCNc2ccnc3cc(Cc4ccc(F)cc4)ccc23)c1O",
        "std_free_energy": -9.091529846191406,
        "relative_population": 0.4075658489988926
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]