[
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    "molid": "mol2640",
    "smiles": "COc1ccc2ncc(F)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2ncc(F)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1",
        "std_free_energy": -4.224340438842773,
        "relative_population": 1.0
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2ncc(F)c(CC[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)CO3)c2n1",
        "std_free_energy": -7.557600975036621,
        "relative_population": 0.8337834049353352
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        "id": "1_3",
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        "smiles": "COc1ccc2ncc(F)c(CC[C@@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)CO3)c2n1",
        "std_free_energy": -5.479581832885742,
        "relative_population": 0.10437127774020365
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "COc1ccc2ncc(F)c(CC[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)CO3)c2[nH+]1",
        "std_free_energy": 0.41240841150283813,
        "relative_population": 0.3613824812163089
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      {
        "id": "2_4",
        "charge": 2,
        "smiles": "COc1ccc2[nH+]cc(F)c(CC[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)CO3)c2n1",
        "std_free_energy": 0.717238187789917,
        "relative_population": 0.26642882264378753
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "COc1ccc2ncc(F)c(CC[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(c[nH+]4)OCCO5)CO3)c2n1",
        "std_free_energy": 0.45126622915267944,
        "relative_population": 0.347609277973501
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      },
      {
        "pka_value": 2.73,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Manchester"
      }
    ]
  }
]