[
  {
    "molid": "mol8055",
    "smiles": "Cc1nc2c(OC(C)C)nc(N)nc2n(CCO)c1=O",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2c(OC(C)C)nc(N)[nH+]c2n(CCO)c1=O",
        "std_free_energy": 2.470954418182373,
        "relative_population": 0.284701928009309
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1[nH+]c2c(OC(C)C)nc(N)nc2n(CCO)c1=O",
        "std_free_energy": 2.4202980995178223,
        "relative_population": 0.2994954079345475
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc2c(OC(C)C)nc([NH3+])nc2n(CCO)c1=O",
        "std_free_energy": 3.173253297805786,
        "relative_population": 0.14105415387972223
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc2c(OC(C)C)[nH+]c(N)nc2n(CCO)c1=O",
        "std_free_energy": 2.5065410137176514,
        "relative_population": 0.2747485101764214
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1nc2c(OC(C)C)[nH+]c(N)[nH+]c2n(CCO)c1=O",
        "std_free_energy": 17.08025550842285,
        "relative_population": 0.10105715913137109
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1[nH+]c2c(OC(C)C)nc(N)[nH+]c2n(CCO)c1=O",
        "std_free_energy": 16.22402000427246,
        "relative_population": 0.2379169808606222
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "Cc1[nH+]c2c(OC(C)C)nc([NH3+])nc2n(CCO)c1=O",
        "std_free_energy": 15.946623802185059,
        "relative_population": 0.3139764537357217
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "Cc1[nH+]c2c(OC(C)C)[nH+]c(N)nc2n(CCO)c1=O",
        "std_free_energy": 16.099937438964844,
        "relative_population": 0.2693480361998447
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.74,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]