[
  {
    "molid": "mol25838",
    "smiles": "COc1ccc(Nc2nc(N)nc(O)n2)cc1OC",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
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        "smiles": "COc1ccc(Nc2nc(N)[nH+]c(O)n2)cc1OC",
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        "smiles": "COc1ccc([NH2+]c2nc(N)nc(O)n2)cc1OC",
        "std_free_energy": 1.8603215217590332,
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        "id": "1_4",
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        "smiles": "COc1ccc(Nc2nc(N)nc(O)[nH+]2)cc1OC",
        "std_free_energy": 2.0762503147125244,
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        "id": "1_5",
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        "smiles": "COc1ccc(Nc2nc(O)nc(N)[nH+]2)cc1OC",
        "std_free_energy": 1.400745153427124,
        "relative_population": 0.27608693054620514
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      {
        "id": "1_9",
        "charge": 1,
        "smiles": "COc1ccc(Nc2nc([NH3+])nc(O)n2)cc1OC",
        "std_free_energy": 1.628592848777771,
        "relative_population": 0.21983298226704917
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      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccc(Nc2nc(N)nc([O-])n2)cc1OC",
        "std_free_energy": 0.9443005323410034,
        "relative_population": 0.8489913836259779
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      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COc1ccc([N-]c2nc(N)nc(O)n2)cc1OC",
        "std_free_energy": 2.67683744430542,
        "relative_population": 0.15013158238165872
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    ],
    "macro_pka_values": [
      {
        "pka_value": 9.78,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.24,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]