[
  {
    "molid": "mol9669",
    "smiles": "Cc1n[nH]c2nc(N)nc(=O)c-2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1n[nH]c2nc(N)nc(=O)c-2n1",
        "std_free_energy": -6.743523597717285,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1n[nH]c2[nH+]c(N)nc(=O)c-2n1",
        "std_free_energy": 1.199431300163269,
        "relative_population": 0.13257040108311854
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2c(=O)nc(N)nc-2[nH][nH+]1",
        "std_free_energy": 0.4333803951740265,
        "relative_population": 0.2851925990702803
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1n[nH]c2nc(N)[nH+]c(=O)c-2n1",
        "std_free_energy": 1.329581618309021,
        "relative_population": 0.11639196632679812
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1n[nH]c2nc(N)nc(=O)c-2[nH+]1",
        "std_free_energy": 0.17711545526981354,
        "relative_population": 0.36849593418295046
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1n[nH]c2nc([NH3+])nc(=O)c-2n1",
        "std_free_energy": 1.5082416534423828,
        "relative_population": 0.09734909933685272
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1n[n-]c2nc(N)nc(=O)c-2n1",
        "std_free_energy": -2.577430248260498,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.95,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.14,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]