[
  {
    "molid": "mol7282",
    "smiles": "Cn1cnc(=O)c(N)c1N",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c[nH+]c(=O)c(N)c1N",
        "std_free_energy": -1.964216709136963,
        "relative_population": 0.49969771061940693
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cnc(=O)c([NH3+])c1N",
        "std_free_energy": -1.2597943544387817,
        "relative_population": 0.24704758802300533
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1cnc(=O)c(N)c1[NH3+]",
        "std_free_energy": -1.284609079360962,
        "relative_population": 0.25325470135758776
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cn1c[nH+]c(=O)c([NH3+])c1N",
        "std_free_energy": 11.464265823364258,
        "relative_population": 0.5915605630241451
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cn1c[nH+]c(=O)c(N)c1[NH3+]",
        "std_free_energy": 12.41207504272461,
        "relative_population": 0.2292824954098795
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cn1cnc(=O)c([NH3+])c1[NH3+]",
        "std_free_energy": 12.658767700195312,
        "relative_population": 0.1791569415659754
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.57,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.6,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]