[
  {
    "molid": "mol15648",
    "smiles": "CCc1cc(-c2ccccc2)nnc1NCCN1CCOCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1cc(-c2ccccc2)nnc1NCCN1CCOCC1",
        "std_free_energy": -5.824172019958496,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1",
        "std_free_energy": -6.5495924949646,
        "relative_population": 0.842341566379232
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCc1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1",
        "std_free_energy": -4.159796237945557,
        "relative_population": 0.07719921864093739
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CCc1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1",
        "std_free_energy": 0.5644879937171936,
        "relative_population": 0.18677549150754214
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      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CCc1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1",
        "std_free_energy": -0.18810218572616577,
        "relative_population": 0.39642921274166765
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      {
        "id": "2_5",
        "charge": 2,
        "smiles": "CCc1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1",
        "std_free_energy": -0.23571696877479553,
        "relative_population": 0.41576170761259856
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.0799999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.07999992370606,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.37,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]