[
  {
    "molid": "mol7639",
    "smiles": "Cn1nnc(N)c1CN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1nnc(N)c1CN",
        "std_free_energy": -6.663464546203613,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1nnc(N)c1C[NH3+]",
        "std_free_energy": -6.170084476470947,
        "relative_population": 0.9928595376890722
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cn1nnc([NH3+])c1C[NH3+]",
        "std_free_energy": 5.568805694580078,
        "relative_population": 0.923246942224176
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.54,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.99,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]