[
  {
    "molid": "mol15644",
    "smiles": "OCc1cc(-c2ccccc2)nnc1NCCN1CCOCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OCc1cc(-c2ccccc2)nnc1NCCN1CCOCC1",
        "std_free_energy": -6.152444839477539,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OCc1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1",
        "std_free_energy": -4.290688514709473,
        "relative_population": 0.062195049547657935
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "OCc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1",
        "std_free_energy": -6.952266216278076,
        "relative_population": 0.890562342659338
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      {
        "id": "2_4",
        "charge": 2,
        "smiles": "OCc1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1",
        "std_free_energy": 1.0218563079833984,
        "relative_population": 0.3275342272696159
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      {
        "id": "2_5",
        "charge": 2,
        "smiles": "OCc1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1",
        "std_free_energy": 0.920029878616333,
        "relative_population": 0.36264304005861403
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      {
        "id": "2_6",
        "charge": 2,
        "smiles": "OCc1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1",
        "std_free_energy": 1.079770565032959,
        "relative_population": 0.30910415871307484
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.9899998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.98999977111816,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.81,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]