[
  {
    "molid": "mol6997",
    "smiles": "Nc1ncnc(O)c1NCc1ccccc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1ncnc(O)c1NCc1ccccc1",
        "std_free_energy": -7.571695327758789,
        "relative_population": 0.9999971812331856
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc[nH+]c(O)c1NCc1ccccc1",
        "std_free_energy": 1.1978577375411987,
        "relative_population": 0.25320287409294934
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1[nH+]cnc(O)c1NCc1ccccc1",
        "std_free_energy": 1.0747418403625488,
        "relative_population": 0.286376373941365
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1ncnc(O)c1[NH2+]Cc1ccccc1",
        "std_free_energy": 1.175171971321106,
        "relative_population": 0.25901262547099224
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "[NH3+]c1ncnc(O)c1NCc1ccccc1",
        "std_free_energy": 1.4268521070480347,
        "relative_population": 0.20138060440054464
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ncnc([O-])c1NCc1ccccc1",
        "std_free_energy": 1.4789276123046875,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.99,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.74,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]