[
  {
    "molid": "mol9367",
    "smiles": "Cn1nnc2[nH]c(N)nc(=O)c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1nnc2[nH]c(N)nc(=O)c21",
        "std_free_energy": -6.190471172332764,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1nnc2[nH]c(N)[nH+]c(=O)c21",
        "std_free_energy": 3.444362163543701,
        "relative_population": 0.16724297274496971
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1nnc2[nH]c([NH3+])nc(=O)c21",
        "std_free_energy": 4.372188568115234,
        "relative_population": 0.06612991901692021
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1n[nH+]c2[nH]c(N)nc(=O)c21",
        "std_free_energy": 3.3957464694976807,
        "relative_population": 0.175574486207558
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1[nH+]nc2[nH]c(N)nc(=O)c21",
        "std_free_energy": 2.1819047927856445,
        "relative_population": 0.5910526220305522
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1nnc2[n-]c(N)nc(=O)c21",
        "std_free_energy": -3.3143491744995117,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.25,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]