[
  {
    "molid": "mol8066",
    "smiles": "Cn1cnc(=O)c2ncc(N)nc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cnc(=O)c2ncc(N)nc21",
        "std_free_energy": -7.442861557006836,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cnc(=O)c2ncc(N)[nH+]c21",
        "std_free_energy": -0.05124954134225845,
        "relative_population": 0.2789093144330281
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cnc(=O)c2ncc([NH3+])nc21",
        "std_free_energy": 0.05731500685214996,
        "relative_population": 0.25021539900369566
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1c[nH+]c(=O)c2ncc(N)nc21",
        "std_free_energy": -0.19199422001838684,
        "relative_population": 0.3210610749862941
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1cnc(=O)c2[nH+]cc(N)nc21",
        "std_free_energy": 0.5702412128448486,
        "relative_population": 0.14981421157698216
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.33,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.38,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]