[
  {
    "molid": "mol8346",
    "smiles": "Nc1nc(N)c2nn[nH]c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(N)c2nn[nH]c2n1",
        "std_free_energy": -6.4637908935546875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(N)c2[nH+]n[nH]c2n1",
        "std_free_energy": 0.9321379661560059,
        "relative_population": 0.19495940216771052
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])c2nn[nH]c2n1",
        "std_free_energy": 2.258591890335083,
        "relative_population": 0.05174549724997228
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc2[nH]nnc2c(N)[nH+]1",
        "std_free_energy": 1.521446704864502,
        "relative_population": 0.10814604738105492
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])nc2[nH]nnc12",
        "std_free_energy": 2.081178665161133,
        "relative_population": 0.061790562588067165
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1nc(N)c2nn[nH]c2[nH+]1",
        "std_free_energy": 1.0030993223190308,
        "relative_population": 0.1816042713814598
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Nc1nc(N)c2n[nH+][nH]c2n1",
        "std_free_energy": 0.20908880233764648,
        "relative_population": 0.40175421923173527
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1nc(N)c2nn[n-]c2n1",
        "std_free_energy": -5.41921854019165,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.58,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.68,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]