[
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    "molid": "mol17323",
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    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12",
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        "relative_population": 1.0
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        "id": "1_2",
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        "smiles": "Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(CN(C)CCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12",
        "std_free_energy": -5.138911247253418,
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        "smiles": "Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+](C)CCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12",
        "std_free_energy": -7.595691680908203,
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        "id": "1_5",
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        "smiles": "Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCC[NH+]4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12",
        "std_free_energy": -6.678596496582031,
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        "id": "1_6",
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        "smiles": "Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12",
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        "id": "2_15",
        "charge": 2,
        "smiles": "Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+](C)CCC[NH+]4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12",
        "std_free_energy": -6.308010101318359,
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]