[
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    "molid": "mol14690",
    "smiles": "CN(C)c1ccc(/C=N/c2ncc3nc[nH]c3n2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ccc(/C=N/c2ncc3nc[nH]c3n2)cc1",
        "std_free_energy": -6.666299819946289,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1ccc(/C=N/c2ncc3nc[nH]c3[nH+]2)cc1",
        "std_free_energy": -1.285901665687561,
        "relative_population": 0.11817834408388352
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        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)c1ccc(/C=N/c2ncc3nc[nH]c3n2)cc1",
        "std_free_energy": -2.51320743560791,
        "relative_population": 0.40322738916479567
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        "id": "1_3",
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        "smiles": "CN(C)c1ccc(/C=[NH+]/c2ncc3nc[nH]c3n2)cc1",
        "std_free_energy": -1.897615909576416,
        "relative_population": 0.21787230142884884
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        "id": "1_4",
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        "smiles": "CN(C)c1ccc(/C=N/c2nc3[nH]cnc3c[nH+]2)cc1",
        "std_free_energy": -1.2143241167068481,
        "relative_population": 0.1100150665473312
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      {
        "id": "1_5",
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        "smiles": "CN(C)c1ccc(/C=N/c2ncc3[nH+]c[nH]c3n2)cc1",
        "std_free_energy": -1.5290436744689941,
        "relative_population": 0.1507068987751409
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.26,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]