[
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    "molid": "mol14626",
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    "microspecies": [
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        "smiles": "O=C(O)c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1",
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        "smiles": "O=C(O)c1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1",
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        "id": "2_4",
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        "smiles": "O=C(O)c1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1",
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        "id": "2_9",
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        "smiles": "O=C(O)c1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1",
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        "id": "-1_1",
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        "smiles": "O=C([O-])c1cc(-c2ccccc2)nnc1NCCN1CCOCC1",
        "std_free_energy": -10.039281845092773,
        "relative_population": 1.0
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    ],
    "macro_pka_values": [
      {
        "pka_value": 7.07,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.0700002,
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        "charge_state_post": -1,
        "data_source": "OCHEM"
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        "pka_value": 3.33,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.32999992370605,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]