[
  {
    "molid": "mol6771",
    "smiles": "CNc1nc(N)cnc1C(N)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nc(N)cnc1C(N)=O",
        "std_free_energy": -8.118191719055176,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1nc(N)cnc1C(N)=O",
        "std_free_energy": -1.179928183555603,
        "relative_population": 0.41212103165743125
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1[nH+]c(N)cnc1C(N)=O",
        "std_free_energy": -0.22915682196617126,
        "relative_population": 0.15926121419471123
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1nc(N)c[nH+]c1C(N)=O",
        "std_free_energy": 0.018937021493911743,
        "relative_population": 0.12426940965677874
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1nc([NH3+])cnc1C(N)=O",
        "std_free_energy": -0.8767840266227722,
        "relative_population": 0.30434834449107867
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]