[
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    "molid": "mol17953",
    "smiles": "CCN(CC)CCCNc1c2ccccc2nc2sc(SC)nc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
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        "std_free_energy": -2.1451287269592285,
        "relative_population": 1.0
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        "smiles": "CC[NH+](CC)CCCNc1c2ccccc2nc2sc(SC)nc12",
        "std_free_energy": -8.838196754455566,
        "relative_population": 0.7646253935284684
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        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)CCC[NH2+]c1c2ccccc2nc2sc(SC)nc12",
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        "id": "2_2",
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        "smiles": "CC[NH+](CC)CCCNc1c2ccccc2nc2sc(SC)[nH+]c12",
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        "id": "2_3",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCCNc1c2ccccc2[nH+]c2sc(SC)nc12",
        "std_free_energy": -4.303840637207031,
        "relative_population": 0.6619346394852802
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        "id": "2_4",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCC[NH2+]c1c2ccccc2nc2sc(SC)nc12",
        "std_free_energy": -3.434474468231201,
        "relative_population": 0.2774943715259764
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      {
        "id": "3_1",
        "charge": 3,
        "smiles": "CC[NH+](CC)CCCNc1c2ccccc2[nH+]c2sc(SC)[nH+]c12",
        "std_free_energy": 14.82715892791748,
        "relative_population": 0.964063714407601
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    ],
    "macro_pka_values": [
      {
        "pka_value": 7.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 12.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.0,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]