[
  {
    "molid": "mol18790",
    "smiles": "Cc1nc2cc(CNC(=O)Cn3c(C)cnc(NCCc4ccccc4)c3=O)ccc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2cc(CNC(=O)Cn3c(C)cnc(NCCc4ccccc4)c3=O)ccc2[nH]1",
        "std_free_energy": -6.930056571960449,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH]c2ccc(CNC(=O)Cn3c(C)cnc(NCCc4ccccc4)c3=O)cc2[nH+]1",
        "std_free_energy": -5.540461540222168,
        "relative_population": 0.7416551854291391
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2cc(CNC(=O)Cn3c(C)cnc([NH2+]CCc4ccccc4)c3=O)ccc2[nH]1",
        "std_free_energy": -4.176173210144043,
        "relative_population": 0.1895392439969516
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc2cc(CNC(=O)Cn3c(C)c[nH+]c(NCCc4ccccc4)c3=O)ccc2[nH]1",
        "std_free_energy": -3.1628618240356445,
        "relative_population": 0.0688055705739092
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]