[
  {
    "molid": "mol15445",
    "smiles": "CCc1c(-c2ccccc2)nn(C2CCN(C)CC2)c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1c(-c2ccccc2)nn(C2CC[NH+](C)CC2)c1[O-]",
        "std_free_energy": -6.005922317504883,
        "relative_population": 0.8113054787312824
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        "id": "0_3",
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        "smiles": "CCc1c(-c2ccccc2)nn(C2CCN(C)CC2)c1O",
        "std_free_energy": -4.546873569488525,
        "relative_population": 0.1885938770476451
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        "id": "1_1",
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        "smiles": "CCc1c(-c2ccccc2)nn(C2CC[NH+](C)CC2)c1O",
        "std_free_energy": -5.465338230133057,
        "relative_population": 0.9852065433506629
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      {
        "id": "-1_1",
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        "smiles": "CCc1c(-c2ccccc2)nn(C2CCN(C)CC2)c1[O-]",
        "std_free_energy": 0.009004049003124237,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.15,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.1499996,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.9000001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]