[
  {
    "molid": "mol8129",
    "smiles": "Nc1nc(N)c2ncc(=O)[nH]c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(N)c2ncc(=O)[nH]c2n1",
        "std_free_energy": -7.02907657623291,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(N)c2ncc(=O)[nH]c2[nH+]1",
        "std_free_energy": -0.9719401597976685,
        "relative_population": 0.22751731278620568
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc2[nH]c(=O)cnc2c(N)[nH+]1",
        "std_free_energy": -1.0577746629714966,
        "relative_population": 0.2479087757626167
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])c2ncc(=O)[nH]c2n1",
        "std_free_energy": -1.226830244064331,
        "relative_population": 0.29357009048950533
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])nc2[nH]c(=O)cnc12",
        "std_free_energy": -0.7232388257980347,
        "relative_population": 0.17742092233137496
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1nc(N)c2[nH+]cc(=O)[nH]c2n1",
        "std_free_energy": 0.474056214094162,
        "relative_population": 0.05358289863029728
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1nc(N)c2ncc(=O)[n-]c2n1",
        "std_free_energy": 1.577709436416626,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.89,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.74,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]