[
  {
    "molid": "mol8128",
    "smiles": "Nc1nc(N)c2[nH]c(=O)cnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(N)c2[nH]c(=O)cnc2n1",
        "std_free_energy": -6.921364784240723,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(N)c2[nH]c(=O)cnc2[nH+]1",
        "std_free_energy": -0.8541550040245056,
        "relative_population": 0.2460384900730222
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc2ncc(=O)[nH]c2c(N)[nH+]1",
        "std_free_energy": -0.4240696430206299,
        "relative_population": 0.16003661397539748
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(N)c2[nH]c(=O)c[nH+]c2n1",
        "std_free_energy": 0.34356266260147095,
        "relative_population": 0.074274695430789
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])nc2ncc(=O)[nH]c12",
        "std_free_energy": -1.0066782236099243,
        "relative_population": 0.28657813084582795
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])c2[nH]c(=O)cnc2n1",
        "std_free_energy": -0.8000147342681885,
        "relative_population": 0.2330720696749634
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1nc(N)c2[n-]c(=O)cnc2n1",
        "std_free_energy": 2.7700090408325195,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.49,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]