[
  {
    "molid": "mol7316",
    "smiles": "Nc1ncc(Nc2ccccc2)c(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncc(Nc2ccccc2)c(N)n1",
        "std_free_energy": -5.934158802032471,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ncc(Nc2ccccc2)c([NH3+])n1",
        "std_free_energy": -3.607120990753174,
        "relative_population": 0.19262415790708642
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc(N)c(Nc2ccccc2)c[nH+]1",
        "std_free_energy": -3.58185076713562,
        "relative_population": 0.18781749092314523
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ncc([NH2+]c2ccccc2)c(N)n1",
        "std_free_energy": -2.879248857498169,
        "relative_population": 0.09302504785887594
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1ncc(Nc2ccccc2)c(N)[nH+]1",
        "std_free_energy": -3.6411004066467285,
        "relative_population": 0.1992818865728533
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])ncc1Nc1ccccc1",
        "std_free_energy": -4.13710880279541,
        "relative_population": 0.32725141673803915
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.79,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]