[
  {
    "molid": "mol8067",
    "smiles": "Cn1c(N)cnc2c(=O)ncnc1-2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(N)cnc2c(=O)ncnc1-2",
        "std_free_energy": -7.343881607055664,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c(N)c[nH+]c2c(=O)ncnc1-2",
        "std_free_energy": 0.3841349482536316,
        "relative_population": 0.22179911949657924
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c([NH3+])cnc2c(=O)ncnc1-2",
        "std_free_energy": 0.9940187335014343,
        "relative_population": 0.12052875074343423
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1c(N)cnc2c(=O)[nH+]cnc1-2",
        "std_free_energy": 0.11142653971910477,
        "relative_population": 0.29133695365245393
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1c(N)cnc2c(=O)nc[nH+]c1-2",
        "std_free_energy": -0.1176416426897049,
        "relative_population": 0.3663351761075325
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.33,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]