[
  {
    "molid": "mol3321",
    "smiles": "N=C(NN)Nc1ccc(N)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N=C(N[NH3+])Nc1ccc(N)cc1",
        "std_free_energy": -7.216856479644775,
        "relative_population": 0.08176257047334545
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N=C(NN)Nc1ccc([NH3+])cc1",
        "std_free_energy": -7.35111665725708,
        "relative_population": 0.09351106231511065
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NNC(=[NH2+])Nc1ccc(N)cc1",
        "std_free_energy": -9.528088569641113,
        "relative_population": 0.8247263672115439
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "NNC(=[NH2+])Nc1ccc([NH3+])cc1",
        "std_free_energy": -1.7585481405258179,
        "relative_population": 0.8929722149951871
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "N=C(N[NH3+])Nc1ccc([NH3+])cc1",
        "std_free_energy": 0.7728512287139893,
        "relative_population": 0.0710338196639376
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "[NH2+]=C(N[NH3+])Nc1ccc([NH3+])cc1",
        "std_free_energy": 2.4762845039367676,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.48,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.3,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]