[
  {
    "molid": "mol7618",
    "smiles": "Nc1nc(N)nc(CC(=O)O)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc([NH3+])nc(CC(=O)[O-])n1",
        "std_free_energy": -7.096198558807373,
        "relative_population": 0.10549416812702543
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1nc(N)[nH+]c(CC(=O)[O-])n1",
        "std_free_energy": -9.049749374389648,
        "relative_population": 0.7441231077521455
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Nc1nc(CC(=O)[O-])nc(N)[nH+]1",
        "std_free_energy": -7.4260077476501465,
        "relative_population": 0.1467110288313394
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])nc(CC(=O)O)n1",
        "std_free_energy": 2.4969866275787354,
        "relative_population": 0.4305610035942084
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "Nc1nc(CC(=O)O)nc(N)[nH+]1",
        "std_free_energy": 2.9800362586975098,
        "relative_population": 0.2656127409142796
      },
      {
        "id": "1_9",
        "charge": 1,
        "smiles": "Nc1nc(N)[nH+]c(CC(=O)O)n1",
        "std_free_energy": 2.8501429557800293,
        "relative_population": 0.30245505553213625
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]