[
  {
    "molid": "mol8081",
    "smiles": "CCOC(=O)c1nc2c(OC)nc(N)nc2n(C)c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)c1nc2c(OC)nc(N)nc2n(C)c1=O",
        "std_free_energy": -6.737673759460449,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)c1nc2c(OC)[nH+]c(N)nc2n(C)c1=O",
        "std_free_energy": 4.2467546463012695,
        "relative_population": 0.4042052982163362
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOC(=O)c1[nH+]c2c(OC)nc(N)nc2n(C)c1=O",
        "std_free_energy": 4.711410999298096,
        "relative_population": 0.2539828029473078
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOC(=O)c1nc2c(OC)nc([NH3+])nc2n(C)c1=O",
        "std_free_energy": 5.661954879760742,
        "relative_population": 0.09817216070891162
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCOC(=O)c1nc2c(OC)nc(N)[nH+]c2n(C)c1=O",
        "std_free_energy": 4.752986907958984,
        "relative_population": 0.2436397381274443
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -0.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]