[
  {
    "molid": "mol6775",
    "smiles": "CCOC(=O)NCc1nccnc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)NCc1nccnc1N",
        "std_free_energy": -8.486186981201172,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)NCc1nccnc1[NH3+]",
        "std_free_energy": -0.5520055890083313,
        "relative_population": 0.37527859738631325
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOC(=O)NCc1[nH+]ccnc1N",
        "std_free_energy": -0.34934723377227783,
        "relative_population": 0.3064364280385222
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOC(=O)NCc1ncc[nH+]c1N",
        "std_free_energy": -0.3872840404510498,
        "relative_population": 0.3182849745751645
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]