[
  {
    "molid": "mol17324",
    "smiles": "Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12",
        "std_free_energy": -4.500982284545898,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+](C)CCCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12",
        "std_free_energy": -7.426115036010742,
        "relative_population": 0.563092423143123
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(CN(C)CCCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12",
        "std_free_energy": -5.348380088806152,
        "relative_population": 0.0705067767526975
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      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCC[NH+]4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12",
        "std_free_energy": -6.745517253875732,
        "relative_population": 0.2851017101778453
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      {
        "id": "2_5",
        "charge": 2,
        "smiles": "Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+](C)CCCC[NH+]4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12",
        "std_free_energy": -7.019428253173828,
        "relative_population": 0.9377122382220445
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]