[
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    "molid": "mol2615",
    "smiles": "Cn1cc(C#N)cc1-c1c2c(nn1Cc1ccnc3ccc(Cl)cc13)N(CC1CC1)C(=O)N1CCN=C21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cc(C#N)cc1-c1c2c(nn1Cc1ccnc3ccc(Cl)cc13)N(CC1CC1)C(=O)N1CCN=C21",
        "std_free_energy": -6.206330299377441,
        "relative_population": 1.0
      },
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        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cc(C#N)cc1-c1c2c([nH+]n1Cc1ccnc3ccc(Cl)cc13)N(CC1CC1)C(=O)N1CCN=C21",
        "std_free_energy": -0.15898075699806213,
        "relative_population": 0.1068925884921148
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        "id": "1_2",
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        "smiles": "Cn1cc(C#N)cc1-c1c2c(nn1Cc1ccnc3ccc(Cl)cc13)N(CC1CC1)C(=O)N1CC[NH+]=C21",
        "std_free_energy": -1.903625726699829,
        "relative_population": 0.6118391701508927
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        "id": "1_3",
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        "smiles": "Cn1cc(C#N)cc1-c1c2c(nn1Cc1cc[nH+]c3ccc(Cl)cc13)N(CC1CC1)C(=O)N1CCN=C21",
        "std_free_energy": -1.126465082168579,
        "relative_population": 0.2812682413569924
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      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cn1cc(C#N)cc1-c1c2c(nn1Cc1cc[nH+]c3ccc(Cl)cc13)N(CC1CC1)C(=O)N1CC[NH+]=C21",
        "std_free_energy": 6.678558826446533,
        "relative_population": 0.932446383744828
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cn1cc(C#N)cc1-c1c2c([nH+]n1Cc1ccnc3ccc(Cl)cc13)N(CC1CC1)C(=O)N1CC[NH+]=C21",
        "std_free_energy": 9.349838256835938,
        "relative_population": 0.06449142196398405
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    ],
    "macro_pka_values": [
      {
        "pka_value": 5.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      },
      {
        "pka_value": 2.94,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Manchester"
      }
    ]
  }
]