[
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    "molid": "mol15621",
    "smiles": "CCN(CC)CCNc1nc(C)cc(Nc2ccc(Cl)cc2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCNc1nc(C)cc(Nc2ccc(Cl)cc2)n1",
        "std_free_energy": -2.249497413635254,
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        "id": "1_1",
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        "smiles": "CCN(CC)CC[NH2+]c1nc(C)cc(Nc2ccc(Cl)cc2)n1",
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        "id": "1_3",
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        "smiles": "CCN(CC)CCNc1nc(C)cc([NH2+]c2ccc(Cl)cc2)n1",
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        "id": "1_4",
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        "smiles": "CC[NH+](CC)CCNc1nc(C)cc(Nc2ccc(Cl)cc2)n1",
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        "relative_population": 0.5061238219207107
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        "id": "1_5",
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        "smiles": "CCN(CC)CCNc1nc(C)cc(Nc2ccc(Cl)cc2)[nH+]1",
        "std_free_energy": -6.5884222984313965,
        "relative_population": 0.056277047355321436
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      {
        "id": "2_5",
        "charge": 2,
        "smiles": "CC[NH+](CC)CC[NH2+]c1nc(C)cc(Nc2ccc(Cl)cc2)n1",
        "std_free_energy": -8.306501388549805,
        "relative_population": 0.24894594197158737
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        "id": "2_7",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCNc1nc(Nc2ccc(Cl)cc2)cc(C)[nH+]1",
        "std_free_energy": -8.701777458190918,
        "relative_population": 0.3696334511463326
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      {
        "id": "2_9",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCNc1nc(C)cc([NH2+]c2ccc(Cl)cc2)n1",
        "std_free_energy": -8.623310089111328,
        "relative_population": 0.3417380380491789
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    ],
    "macro_pka_values": [
      {
        "pka_value": 9.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.6000004,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.69,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.59999990463257,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.6,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]