[
  {
    "molid": "mol9366",
    "smiles": "Cn1nnc2[nH]c(=O)nc(N)c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1nnc2[nH]c(=O)nc(N)c21",
        "std_free_energy": -5.728177070617676,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1nnc2[nH]c(=O)nc([NH3+])c21",
        "std_free_energy": 5.688286304473877,
        "relative_population": 0.11037942232147545
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1[nH+]nc2[nH]c(=O)nc(N)c21",
        "std_free_energy": 4.4929046630859375,
        "relative_population": 0.3647839884191923
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1nnc2[nH]c(=O)[nH+]c(N)c21",
        "std_free_energy": 4.711441516876221,
        "relative_population": 0.2931746516217475
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1n[nH+]c2[nH]c(=O)nc(N)c21",
        "std_free_energy": 4.946930885314941,
        "relative_population": 0.23166193763758472
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1nnc2[n-]c(=O)nc(N)c21",
        "std_free_energy": -3.4406633377075195,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.04,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.94,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]