[
  {
    "molid": "mol14164",
    "smiles": "CCOC(=O)c1cnc(N)s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)c1cnc(N)s1",
        "std_free_energy": -6.539647102355957,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)c1cnc([NH3+])s1",
        "std_free_energy": 2.126619815826416,
        "relative_population": 0.5348821150514257
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOC(=O)c1c[nH+]c(N)s1",
        "std_free_energy": 2.2663753032684326,
        "relative_population": 0.4651178849485743
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.03999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]