[
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    "molid": "mol584",
    "smiles": "CN(C)CCNc1cc(-c2ccc(N3CCN(C)CC3)cc2)nc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCNc1cc(-c2ccc(N3CCN(C)CC3)cc2)nc2ccccc12",
        "std_free_energy": -3.2844607830047607,
        "relative_population": 1.0
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        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CCNc1cc(-c2ccc(N3CC[NH+](C)CC3)cc2)nc2ccccc12",
        "std_free_energy": -7.560873985290527,
        "relative_population": 0.12292205066537577
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        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCNc1cc(-c2ccc(N3CCN(C)CC3)cc2)[nH+]c2ccccc12",
        "std_free_energy": -8.206331253051758,
        "relative_population": 0.23439499095093252
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN1CCN(c2ccc(-c3cc(NCC[NH+](C)C)c4ccccc4n3)cc2)CC1",
        "std_free_energy": -8.317437171936035,
        "relative_population": 0.26193951195235
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN(C)CC[NH2+]c1cc(-c2ccc(N3CCN(C)CC3)cc2)nc2ccccc12",
        "std_free_energy": -8.336800575256348,
        "relative_population": 0.2670609768431822
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      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CN(C)CCNc1cc(-c2ccc([NH+]3CCN(C)CC3)cc2)nc2ccccc12",
        "std_free_energy": -7.482732772827148,
        "relative_population": 0.1136824695881595
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.94,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]