[
  {
    "molid": "mol35901",
    "smiles": "CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1C(C)(C)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1C(C)(C)O",
        "std_free_energy": -5.066422939300537,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOc1cc(Cc2cnc([NH3+])nc2N)cc(OCC)c1C(C)(C)O",
        "std_free_energy": -4.74075174331665,
        "relative_population": 0.29043080386285985
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOc1cc(Cc2c[nH+]c(N)nc2N)cc(OCC)c1C(C)(C)O",
        "std_free_energy": -5.098931789398193,
        "relative_population": 0.4155260871633686
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCOc1cc(Cc2cnc(N)[nH+]c2N)cc(OCC)c1C(C)(C)O",
        "std_free_energy": -4.012684345245361,
        "relative_population": 0.1402319662379703
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      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CCOc1cc(Cc2cnc(N)nc2[NH3+])cc(OCC)c1C(C)(C)O",
        "std_free_energy": -4.048557281494141,
        "relative_population": 0.1453538172907978
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.03999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]