[
  {
    "molid": "mol7669",
    "smiles": "Nc1n[nH]c(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1n[nH]c(N)n1",
        "std_free_energy": -6.890178680419922,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(N)[nH+][nH]1",
        "std_free_energy": -0.79286789894104,
        "relative_population": 0.18987655062058678
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1n[nH]c([NH3+])n1",
        "std_free_energy": -1.3612186908721924,
        "relative_population": 0.33519917900889185
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1n[nH]c(N)[nH+]1",
        "std_free_energy": -1.2067679166793823,
        "relative_population": 0.2872273737564668
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])n[nH]1",
        "std_free_energy": -0.781322181224823,
        "relative_population": 0.18769689661405464
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1n[n-]c(N)n1",
        "std_free_energy": 2.630499839782715,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.12,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.97,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.43,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]