[
  {
    "molid": "mol8078",
    "smiles": "CN(C)c1nc(N)c2ncc(=O)[nH]c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1nc(N)c2ncc(=O)[nH]c2n1",
        "std_free_energy": -6.889527320861816,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1nc(N)c2ncc(=O)[nH]c2[nH+]1",
        "std_free_energy": -0.5669362545013428,
        "relative_population": 0.12785643674702257
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1nc([NH3+])c2ncc(=O)[nH]c2n1",
        "std_free_energy": -1.2358273267745972,
        "relative_population": 0.2495848952474456
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1nc2[nH]c(=O)cnc2c(N)[nH+]1",
        "std_free_energy": -0.9598850607872009,
        "relative_population": 0.18939918029546582
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[NH+](C)c1nc(N)c2ncc(=O)[nH]c2n1",
        "std_free_energy": -1.6371276378631592,
        "relative_population": 0.37282137961402373
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CN(C)c1nc(N)c2[nH+]cc(=O)[nH]c2n1",
        "std_free_energy": 0.1840079128742218,
        "relative_population": 0.06033810809604228
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)c1nc(N)c2ncc(=O)[n-]c2n1",
        "std_free_energy": 1.7715610265731812,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.81,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.57,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]