[
  {
    "molid": "mol25810",
    "smiles": "Nc1nc(O)nc(Nc2ccccc2)n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1nc(O)nc(Nc2ccccc2)n1",
        "std_free_energy": -7.4046735763549805,
        "relative_population": 0.9999978589196256
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1nc(O)nc(Nc2ccccc2)n1",
        "std_free_energy": 1.014729619026184,
        "relative_population": 0.25578064936653233
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc(O)nc(Nc2ccccc2)[nH+]1",
        "std_free_energy": 0.9304871559143066,
        "relative_population": 0.27826188479210934
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1nc(O)[nH+]c(Nc2ccccc2)n1",
        "std_free_energy": 1.8625202178955078,
        "relative_population": 0.109566277475638
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "Nc1nc(O)nc([NH2+]c2ccccc2)n1",
        "std_free_energy": 1.5010690689086914,
        "relative_population": 0.15727262885081883
      },
      {
        "id": "1_8",
        "charge": 1,
        "smiles": "Nc1nc(Nc2ccccc2)nc(O)[nH+]1",
        "std_free_energy": 1.351235270500183,
        "relative_population": 0.1826943590261306
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1nc([O-])nc(Nc2ccccc2)n1",
        "std_free_energy": -0.4101461172103882,
        "relative_population": 0.8377838500118022
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Nc1nc(O)nc([N-]c2ccccc2)n1",
        "std_free_energy": 1.2397444248199463,
        "relative_population": 0.16091392418621905
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.48,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]