[
  {
    "molid": "mol17320",
    "smiles": "Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(CN(C)Cc5ccccn5)CC4)c3)c(=O)n12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(CN(C)Cc5ccccn5)CC4)c3)c(=O)n12",
        "std_free_energy": -4.660470008850098,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(CN(C)Cc5ccccn5)CC4)c3)c(=O)n12",
        "std_free_energy": -5.720059871673584,
        "relative_population": 0.07770631252685258
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        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(C[NH+](C)Cc5ccccn5)CC4)c3)c(=O)n12",
        "std_free_energy": -7.02775239944458,
        "relative_population": 0.28732932280600654
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      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+]4CCC(CN(C)Cc5ccccn5)CC4)c3)c(=O)n12",
        "std_free_energy": -7.699803829193115,
        "relative_population": 0.5626627659413046
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+]4CCC(C[NH+](C)Cc5ccccn5)CC4)c3)c(=O)n12",
        "std_free_energy": -6.356523036956787,
        "relative_population": 0.9205111363120256
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]