[
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    "molid": "mol18058",
    "smiles": "CN(C)CCN(C)Cc1c2ccccc2c(CN(C)CCN(C)C)c2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCN(C)Cc1c2ccccc2c(CN(C)CCN(C)C)c2ccccc12",
        "std_free_energy": -0.6365197896957397,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CCN(C)Cc1c2ccccc2c(C[NH+](C)CCN(C)C)c2ccccc12",
        "std_free_energy": -7.2709808349609375,
        "relative_population": 0.46829287948174364
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCN(C)Cc1c2ccccc2c(CN(C)CC[NH+](C)C)c2ccccc12",
        "std_free_energy": -7.397979736328125,
        "relative_population": 0.5317071205182563
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      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CN(C)CC[NH+](C)Cc1c2ccccc2c(CN(C)CC[NH+](C)C)c2ccccc12",
        "std_free_energy": -12.853549003601074,
        "relative_population": 0.4841522604798698
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CN(CC[NH+](C)C)Cc1c2ccccc2c(CN(C)CC[NH+](C)C)c2ccccc12",
        "std_free_energy": -11.626705169677734,
        "relative_population": 0.14196145982633057
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      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CN(C)CC[NH+](C)Cc1c2ccccc2c(C[NH+](C)CCN(C)C)c2ccccc12",
        "std_free_energy": -12.594480514526367,
        "relative_population": 0.37365426918547884
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "CN(CC[NH+](C)C)Cc1c2ccccc2c(C[NH+](C)CC[NH+](C)C)c2ccccc12",
        "std_free_energy": -8.466300010681152,
        "relative_population": 0.2509584979935509
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      {
        "id": "3_2",
        "charge": 3,
        "smiles": "CN(C)CC[NH+](C)Cc1c2ccccc2c(C[NH+](C)CC[NH+](C)C)c2ccccc12",
        "std_free_energy": -9.559806823730469,
        "relative_population": 0.7490415020064491
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.45,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.1,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 4.2,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]