[
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    "molid": "mol2663",
    "smiles": "COc1ccc2ncc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2ncc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1",
        "std_free_energy": -3.053070068359375,
        "relative_population": 1.0
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        "id": "1_1",
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        "smiles": "COc1ccc2ncc(=O)n(CCN3CCC(NCc4cc5c(c[nH+]4)OCCO5)CC3)c2c1",
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        "id": "1_2",
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        "smiles": "COc1ccc2ncc(=O)n(CC[NH+]3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1",
        "std_free_energy": -7.37654972076416,
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      {
        "id": "1_3",
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        "smiles": "COc1ccc2ncc(=O)n(CCN3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2c1",
        "std_free_energy": -7.896854400634766,
        "relative_population": 0.5285935254128385
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1ccc2[nH+]cc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1",
        "std_free_energy": -5.619512557983398,
        "relative_population": 0.054210678584139506
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      {
        "id": "2_4",
        "charge": 2,
        "smiles": "COc1ccc2ncc(=O)n(CC[NH+]3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2c1",
        "std_free_energy": -7.306572914123535,
        "relative_population": 0.8948161523257895
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      {
        "id": "2_6",
        "charge": 2,
        "smiles": "COc1ccc2ncc(=O)n(CC[NH+]3CCC(NCc4cc5c(c[nH+]4)OCCO5)CC3)c2c1",
        "std_free_energy": -4.796821117401123,
        "relative_population": 0.07273818475936177
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      },
      {
        "pka_value": 5.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Manchester"
      }
    ]
  }
]