[
  {
    "molid": "mol8176",
    "smiles": "CN(C)c1ncnc2ncc(O)nc12",
    "microspecies": [
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "CN(C)c1ncnc2ncc(O)nc12",
        "std_free_energy": -6.162450790405273,
        "relative_population": 0.9975934658712368
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1[nH+]cnc2ncc(O)nc12",
        "std_free_energy": 2.0714499950408936,
        "relative_population": 0.30182498647789174
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1ncnc2[nH+]cc(O)nc12",
        "std_free_energy": 3.5361549854278564,
        "relative_population": 0.06976569016666398
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CN(C)c1nc[nH+]c2ncc(O)nc12",
        "std_free_energy": 2.3642046451568604,
        "relative_population": 0.2252233742786251
      },
      {
        "id": "1_10",
        "charge": 1,
        "smiles": "CN(C)c1ncnc2ncc(O)[nH+]c12",
        "std_free_energy": 3.4556055068969727,
        "relative_population": 0.0756178088740684
      },
      {
        "id": "1_11",
        "charge": 1,
        "smiles": "C[NH+](C)c1ncnc2ncc(O)nc12",
        "std_free_energy": 1.9897387027740479,
        "relative_population": 0.3275231130174454
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]