[
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    "molid": "mol2638",
    "smiles": "COc1ccc2ncc(F)c(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2ncc(F)c(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1",
        "std_free_energy": -2.4954071044921875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2ncc(F)c(CCN3CCC(NCc4cc5c(c[nH+]4)OCCO5)CC3)c2n1",
        "std_free_energy": -6.386741638183594,
        "relative_population": 0.09484025629530504
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc2ncc(F)c(CCN3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2n1",
        "std_free_energy": -7.878125190734863,
        "relative_population": 0.4213978992299277
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1ccc2ncc(F)c(CC[NH+]3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1",
        "std_free_energy": -7.863245010375977,
        "relative_population": 0.4151738448559866
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      {
        "id": "2_2",
        "charge": 2,
        "smiles": "COc1ccc2ncc(F)c(CC[NH+]3CCC(NCc4cc5c(c[nH+]4)OCCO5)CC3)c2n1",
        "std_free_energy": -5.000192642211914,
        "relative_population": 0.0978508132984067
      },
      {
        "id": "2_9",
        "charge": 2,
        "smiles": "COc1ccc2ncc(F)c(CC[NH+]3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2n1",
        "std_free_energy": -7.129003047943115,
        "relative_population": 0.8224226298999809
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      },
      {
        "pka_value": 5.83,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Manchester"
      }
    ]
  }
]