[
  {
    "molid": "mol7400",
    "smiles": "CCOC(=O)c1cnc(C)nc1N(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)c1cnc(C)nc1N(C)C",
        "std_free_energy": -6.8220062255859375,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)c1cnc(C)nc1[NH+](C)C",
        "std_free_energy": 0.19311513006687164,
        "relative_population": 0.3701002758695401
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOC(=O)c1c[nH+]c(C)nc1N(C)C",
        "std_free_energy": 0.10469473153352737,
        "relative_population": 0.4043150429366679
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOC(=O)c1cnc(C)[nH+]c1N(C)C",
        "std_free_energy": 0.6881935000419617,
        "relative_population": 0.22558468119379202
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.54,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]