[
  {
    "molid": "mol7866",
    "smiles": "Nc1nc(N)c2ccccc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(N)c2ccccc2n1",
        "std_free_energy": -5.035250663757324,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])nc2ccccc12",
        "std_free_energy": -7.678325653076172,
        "relative_population": 0.2898624469184952
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])c2ccccc2n1",
        "std_free_energy": -7.852248191833496,
        "relative_population": 0.3449256988695535
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(N)c2ccccc2[nH+]1",
        "std_free_energy": -7.293502330780029,
        "relative_population": 0.1972719368916126
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc2ccccc2c(N)[nH+]1",
        "std_free_energy": -7.132525444030762,
        "relative_population": 0.1679399173203388
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.1199999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.96000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]