[
  {
    "molid": "mol11546",
    "smiles": "Nc1nc2[nH]nc(-c3ccccc3)nc-2c(=O)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc2[nH]nc(-c3ccccc3)nc-2c(=O)n1",
        "std_free_energy": -6.019611835479736,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc2[nH]nc(-c3ccccc3)[nH+]c-2c(=O)n1",
        "std_free_energy": 3.8513450622558594,
        "relative_population": 0.1086713768372218
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc2[nH]nc(-c3ccccc3)nc-2c(=O)[nH+]1",
        "std_free_energy": 2.7016382217407227,
        "relative_population": 0.34310457270867883
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc2[nH][nH+]c(-c3ccccc3)nc-2c(=O)n1",
        "std_free_energy": 3.955716371536255,
        "relative_population": 0.09790103559854722
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc(=O)c2nc(-c3ccccc3)n[nH]c-2[nH+]1",
        "std_free_energy": 2.735818862915039,
        "relative_population": 0.3315752015470751
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "[NH3+]c1nc2[nH]nc(-c3ccccc3)nc-2c(=O)n1",
        "std_free_energy": 3.76267147064209,
        "relative_population": 0.11874781330847707
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1nc2[n-]nc(-c3ccccc3)nc-2c(=O)n1",
        "std_free_energy": -4.90483283996582,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.77,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]