[
  {
    "molid": "mol8075",
    "smiles": "CN(C)c1nc(N)nc2ncc(=O)[nH]c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1nc(N)nc2ncc(=O)[nH]c12",
        "std_free_energy": -7.037317276000977,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1nc([NH3+])nc2ncc(=O)[nH]c12",
        "std_free_energy": -0.3054288625717163,
        "relative_population": 0.22386188750806807
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1nc(N)[nH+]c2ncc(=O)[nH]c12",
        "std_free_energy": -0.11773037910461426,
        "relative_population": 0.18555119069615925
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1nc(N)nc2[nH+]cc(=O)[nH]c12",
        "std_free_energy": 0.9008603096008301,
        "relative_population": 0.06700318234155317
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[NH+](C)c1nc(N)nc2ncc(=O)[nH]c12",
        "std_free_energy": -0.5282949209213257,
        "relative_population": 0.27974972003423804
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CN(C)c1[nH+]c(N)nc2ncc(=O)[nH]c12",
        "std_free_energy": -0.3908873200416565,
        "relative_population": 0.24383401941998137
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)c1nc(N)nc2ncc(=O)[n-]c12",
        "std_free_energy": 3.012587547302246,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]