[
  {
    "molid": "mol8080",
    "smiles": "CCOC(=O)c1nc2c(OC(C)C)nc(N)nc2n(C)c1=O",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)c1nc2c(OC(C)C)[nH+]c(N)nc2n(C)c1=O",
        "std_free_energy": 4.517923831939697,
        "relative_population": 0.39657237483871455
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOC(=O)c1[nH+]c2c(OC(C)C)nc(N)nc2n(C)c1=O",
        "std_free_energy": 4.900977611541748,
        "relative_population": 0.2703736196888422
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOC(=O)c1nc2c(OC(C)C)nc([NH3+])nc2n(C)c1=O",
        "std_free_energy": 5.878468990325928,
        "relative_population": 0.10172910025272183
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCOC(=O)c1nc2c(OC(C)C)nc(N)[nH+]c2n(C)c1=O",
        "std_free_energy": 5.05695915222168,
        "relative_population": 0.2313249052197214
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CCOC(=O)c1[nH+]c2c(OC(C)C)nc([NH3+])nc2n(C)c1=O",
        "std_free_energy": 16.034284591674805,
        "relative_population": 0.4421891134290291
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CCOC(=O)c1[nH+]c2c(OC(C)C)nc(N)[nH+]c2n(C)c1=O",
        "std_free_energy": 16.516855239868164,
        "relative_population": 0.2729168038167099
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "CCOC(=O)c1[nH+]c2c(OC(C)C)[nH+]c(N)nc2n(C)c1=O",
        "std_free_energy": 16.64752960205078,
        "relative_population": 0.23948544405917102
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -0.46,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]