[
  {
    "molid": "mol8175",
    "smiles": "CN(C)c1nc(O)nc2nccnc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN(C)c1nc(O)nc2nccnc12",
        "std_free_energy": -7.292306900024414,
        "relative_population": 0.9995785511315243
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1nc(O)[nH+]c2nccnc12",
        "std_free_energy": 1.9540562629699707,
        "relative_population": 0.15167303091873438
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)c1nc(O)nc2nccnc12",
        "std_free_energy": 0.9924097061157227,
        "relative_population": 0.3967766977898225
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1nc(O)nc2[nH+]ccnc12",
        "std_free_energy": 1.697310447692871,
        "relative_population": 0.1960702290988647
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN(C)c1nc(O)nc2ncc[nH+]c12",
        "std_free_energy": 1.8303664922714233,
        "relative_population": 0.17164302124746825
      },
      {
        "id": "1_8",
        "charge": 1,
        "smiles": "CN(C)c1[nH+]c(O)nc2nccnc12",
        "std_free_energy": 2.5470845699310303,
        "relative_population": 0.0838222750771721
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)c1nc([O-])nc2nccnc12",
        "std_free_energy": -2.9147863388061523,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.43,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.72,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]