[
  {
    "molid": "mol8077",
    "smiles": "CN(C)c1nc(N)c2[nH]c(=O)cnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1nc(N)c2[nH]c(=O)cnc2n1",
        "std_free_energy": -6.778653144836426,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1nc(N)c2[nH]c(=O)c[nH+]c2n1",
        "std_free_energy": 0.30001378059387207,
        "relative_population": 0.06244203801794553
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1nc2ncc(=O)[nH]c2c(N)[nH+]1",
        "std_free_energy": -0.523786187171936,
        "relative_population": 0.14231440111950203
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1nc(N)c2[nH]c(=O)cnc2[nH+]1",
        "std_free_energy": -0.9450305700302124,
        "relative_population": 0.21686674473622544
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[NH+](C)c1nc(N)c2[nH]c(=O)cnc2n1",
        "std_free_energy": -1.5615386962890625,
        "relative_population": 0.4017344152149632
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CN(C)c1nc([NH3+])c2[nH]c(=O)cnc2n1",
        "std_free_energy": -0.7398748397827148,
        "relative_population": 0.17664240091136385
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)c1nc(N)c2[n-]c(=O)cnc2n1",
        "std_free_energy": 2.7117233276367188,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.36,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]