[
  {
    "molid": "mol4148",
    "smiles": "CNc1ncnc(N)c1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ncnc(N)c1N",
        "std_free_energy": -5.645854473114014,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1ncnc([NH3+])c1N",
        "std_free_energy": -2.309211015701294,
        "relative_population": 0.1497320576602698
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1[nH+]cnc(N)c1N",
        "std_free_energy": -2.7280099391937256,
        "relative_population": 0.22761289066561063
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH2+]c1ncnc(N)c1N",
        "std_free_energy": -2.75345516204834,
        "relative_population": 0.23347886541562435
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1ncnc(N)c1[NH3+]",
        "std_free_energy": -2.493889093399048,
        "relative_population": 0.18010238454746252
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CNc1nc[nH+]c(N)c1N",
        "std_free_energy": -2.6430509090423584,
        "relative_population": 0.2090738017110326
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.93,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]