[
  {
    "molid": "mol18060",
    "smiles": "CN(C)CCNCc1c2ccccc2c(CNCCN(C)C)c2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCNCc1c2ccccc2c(CNCCN(C)C)c2ccccc12",
        "std_free_energy": -0.6695096492767334,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CCNCc1c2ccccc2c(CNCC[NH+](C)C)c2ccccc12",
        "std_free_energy": -7.206449508666992,
        "relative_population": 0.48445916238619613
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        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCNCc1c2ccccc2c(C[NH2+]CCN(C)C)c2ccccc12",
        "std_free_energy": -7.268632888793945,
        "relative_population": 0.5155408376138039
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        "id": "2_1",
        "charge": 2,
        "smiles": "CN(C)CC[NH2+]Cc1c2ccccc2c(C[NH2+]CCN(C)C)c2ccccc12",
        "std_free_energy": -13.067219734191895,
        "relative_population": 0.5268823066991011
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      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+](C)CCNCc1c2ccccc2c(CNCC[NH+](C)C)c2ccccc12",
        "std_free_energy": -11.711604118347168,
        "relative_population": 0.13582422422023316
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CN(C)CC[NH2+]Cc1c2ccccc2c(CNCC[NH+](C)C)c2ccccc12",
        "std_free_energy": -12.620367050170898,
        "relative_population": 0.337014013519766
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      {
        "id": "3_1",
        "charge": 3,
        "smiles": "C[NH+](C)CCNCc1c2ccccc2c(C[NH2+]CC[NH+](C)C)c2ccccc12",
        "std_free_energy": -9.669990539550781,
        "relative_population": 0.05105865767976781
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      {
        "id": "3_2",
        "charge": 3,
        "smiles": "CN(C)CC[NH2+]Cc1c2ccccc2c(C[NH2+]CC[NH+](C)C)c2ccccc12",
        "std_free_energy": -12.592362403869629,
        "relative_population": 0.9489413423202323
      },
      {
        "id": "4_1",
        "charge": 4,
        "smiles": "C[NH+](C)CC[NH2+]Cc1c2ccccc2c(C[NH2+]CC[NH+](C)C)c2ccccc12",
        "std_free_energy": -5.634367942810059,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 5.35,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.9,
        "charge_state_pre": 4,
        "charge_state_post": 3,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]