[
  {
    "molid": "mol4781",
    "smiles": "Cn1cnc(=O)c2nccnc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cnc(=O)c2nccnc21",
        "std_free_energy": -7.820442199707031,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cnc(=O)c2[nH+]ccnc21",
        "std_free_energy": 3.0913801193237305,
        "relative_population": 0.25284874703075855
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cnc(=O)c2ncc[nH+]c21",
        "std_free_energy": 2.784452199935913,
        "relative_population": 0.34368288679885817
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1c[nH+]c(=O)c2nccnc21",
        "std_free_energy": 2.6240735054016113,
        "relative_population": 0.40346836617038334
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]