[
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    "molid": "mol31976",
    "smiles": "Oc1nc2c(O)ccc(CCNCCSCCCOCCc3ccccn3)c2s1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[O-]c1nc2c(O)ccc(CCNCCSCCCOCCc3cccc[nH+]3)c2s1",
        "std_free_energy": -4.06019926071167,
        "relative_population": 0.14248645588303188
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        "id": "0_4",
        "charge": 0,
        "smiles": "[O-]c1ccc(CC[NH2+]CCSCCCOCCc2ccccn2)c2sc(O)nc12",
        "std_free_energy": -4.0985941886901855,
        "relative_population": 0.1480635948990151
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        "id": "0_6",
        "charge": 0,
        "smiles": "[O-]c1nc2c(O)ccc(CC[NH2+]CCSCCCOCCc3ccccn3)c2s1",
        "std_free_energy": -5.5972137451171875,
        "relative_population": 0.6626595991084012
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        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1nc2c(O)ccc(CC[NH2+]CCSCCCOCCc3ccccn3)c2s1",
        "std_free_energy": -6.164246082305908,
        "relative_population": 0.8888122126218819
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      {
        "id": "1_8",
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        "smiles": "Oc1nc2c(O)ccc(CCNCCSCCCOCCc3cccc[nH+]3)c2s1",
        "std_free_energy": -3.7146973609924316,
        "relative_population": 0.07673341389351883
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]