[
  {
    "molid": "mol7291",
    "smiles": "Nc1ncc(NC=O)c(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncc(NC=O)c(N)n1",
        "std_free_energy": -6.548478126525879,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(N)c(NC=O)c[nH+]1",
        "std_free_energy": -3.5721795558929443,
        "relative_population": 0.2719769363060694
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ncc(NC=O)c([NH3+])n1",
        "std_free_energy": -2.5542385578155518,
        "relative_population": 0.09827564864889918
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ncc(NC=O)c(N)[nH+]1",
        "std_free_energy": -3.4198615550994873,
        "relative_population": 0.23355071979447925
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])ncc1NC=O",
        "std_free_energy": -3.9483730792999268,
        "relative_population": 0.39619669525055223
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]