[
  {
    "molid": "mol5749",
    "smiles": "Cc1cc(N=Nc2ccc(C)c(N=Nc3cc(C)c(N)cc3N)c2)c(N)cc1N",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(N=Nc2ccc(C)c(N=Nc3cc(C)c(N)cc3[NH3+])c2)c(N)cc1N",
        "std_free_energy": -1.5016906261444092,
        "relative_population": 0.2268649323224279
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(N=Nc2cc([NH+]=Nc3cc(C)c(N)cc3N)ccc2C)c(N)cc1N",
        "std_free_energy": -0.013647042214870453,
        "relative_population": 0.05122928005529451
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(N=Nc2ccc(C)c(N=Nc3cc(C)c([NH3+])cc3N)c2)c(N)cc1N",
        "std_free_energy": -1.513738989830017,
        "relative_population": 0.22961481606924722
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1cc(N=Nc2cc(N=Nc3cc(C)c(N)cc3[NH3+])ccc2C)c(N)cc1N",
        "std_free_energy": -1.6824461221694946,
        "relative_population": 0.27181191132635524
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Cc1cc(N=Nc2cc(N=Nc3cc(C)c([NH3+])cc3N)ccc2C)c(N)cc1N",
        "std_free_energy": -1.253888726234436,
        "relative_population": 0.17707138010101028
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1cc(N=Nc2ccc(C)c(N=Nc3cc(C)c([NH3+])cc3N)c2)c([NH3+])cc1N",
        "std_free_energy": 5.565402030944824,
        "relative_population": 0.1873693877713004
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "Cc1cc(N=Nc2ccc(C)c(N=Nc3cc(C)c(N)cc3[NH3+])c2)c([NH3+])cc1N",
        "std_free_energy": 6.245413303375244,
        "relative_population": 0.09492344567011068
      },
      {
        "id": "2_10",
        "charge": 2,
        "smiles": "Cc1cc(N=Nc2cc(N=Nc3cc(C)c([NH3+])cc3N)ccc2C)c([NH3+])cc1N",
        "std_free_energy": 5.738924026489258,
        "relative_population": 0.15752119309952647
      },
      {
        "id": "2_25",
        "charge": 2,
        "smiles": "Cc1cc(N=Nc2ccc(C)c(N=Nc3cc(C)c([NH3+])cc3N)c2)c(N)cc1[NH3+]",
        "std_free_energy": 5.514653205871582,
        "relative_population": 0.19712357753337828
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]