[
  {
    "molid": "mol29583",
    "smiles": "Cn1c(=O)c2c(nc(N)n2C)n(C)c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(=O)c2c(nc(N)n2C)n(C)c1=O",
        "std_free_energy": -6.726104736328125,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c(=O)c2c([nH+]c(N)n2C)n(C)c1=O",
        "std_free_energy": 2.046689510345459,
        "relative_population": 0.3569413392106289
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c(=O)c2c(nc(N)n2C)n(C)c1=[OH+]",
        "std_free_energy": 3.4542794227600098,
        "relative_population": 0.08735511041685307
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1c(=O)c2c(nc([NH3+])n2C)n(C)c1=O",
        "std_free_energy": 1.7694047689437866,
        "relative_population": 0.470999104972238
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1c(=[OH+])c2c(nc(N)n2C)n(C)c1=O",
        "std_free_energy": 3.485092878341675,
        "relative_population": 0.08470444540027999
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1c(=O)c2c(nc([NH-])n2C)n(C)c1=O",
        "std_free_energy": 8.802159309387207,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.3299999237061,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.67,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]