[
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    "molid": "mol36694",
    "smiles": "CO/N=C(\\C)CC(C)(C)NCCNC(C)(C)C/C(C)=N/O",
    "microspecies": [
      {
        "id": "0_1",
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        "smiles": "CO/N=C(\\C)CC(C)(C)NCC[NH2+]C(C)(C)C/C(C)=N/[O-]",
        "std_free_energy": -1.8968393802642822,
        "relative_population": 0.32642858702099964
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        "id": "0_3",
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        "smiles": "CO/N=C(\\C)CC(C)(C)NCCNC(C)(C)C/C(C)=N/O",
        "std_free_energy": -2.153317928314209,
        "relative_population": 0.42186685302393534
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      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CO/N=C(\\C)CC(C)(C)[NH2+]CCNC(C)(C)C/C(C)=N/[O-]",
        "std_free_energy": -1.6363837718963623,
        "relative_population": 0.25157863222894133
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        "id": "1_5",
        "charge": 1,
        "smiles": "CO/N=C(\\C)CC(C)(C)NCC[NH2+]C(C)(C)C/C(C)=N/O",
        "std_free_energy": -8.690083503723145,
        "relative_population": 0.5214544581442015
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      {
        "id": "1_7",
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        "smiles": "CO/N=C(\\C)CC(C)(C)[NH2+]CCNC(C)(C)C/C(C)=N/O",
        "std_free_energy": -8.561762809753418,
        "relative_population": 0.4586563551532494
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    ],
    "macro_pka_values": [
      {
        "pka_value": 9.38000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]