[
  {
    "molid": "mol17317",
    "smiles": "Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCN(CCN5CCOCC5)CC4)c3)c(=O)n12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCN(CCN5CCOCC5)CC4)c3)c(=O)n12",
        "std_free_energy": -6.363519668579102,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CC[NH+](CCN5CCOCC5)CC4)c3)c(=O)n12",
        "std_free_energy": -7.174328804016113,
        "relative_population": 0.40725470367003813
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+]4CCN(CCN5CCOCC5)CC4)c3)c(=O)n12",
        "std_free_energy": -7.042331218719482,
        "relative_population": 0.3568948540591226
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCN(CC[NH+]5CCOCC5)CC4)c3)c(=O)n12",
        "std_free_energy": -6.5300726890563965,
        "relative_population": 0.21383029412091742
      },
      {
        "id": "2_11",
        "charge": 2,
        "smiles": "Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+]4CCN(CC[NH+]5CCOCC5)CC4)c3)c(=O)n12",
        "std_free_energy": -4.815396308898926,
        "relative_population": 0.952131853878227
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]