[
  {
    "molid": "mol8210",
    "smiles": "CNc1cnc2cncnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1cnc2cncnc2n1",
        "std_free_energy": -7.5842742919921875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1cnc2cncnc2n1",
        "std_free_energy": -1.1020420789718628,
        "relative_population": 0.16284037869655815
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1cnc2c[nH+]cnc2n1",
        "std_free_energy": -1.3673713207244873,
        "relative_population": 0.2123210871608758
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1cnc2cnc[nH+]c2n1",
        "std_free_energy": -1.8131115436553955,
        "relative_population": 0.3315703200209167
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1c[nH+]c2cncnc2n1",
        "std_free_energy": -0.9395830631256104,
        "relative_population": 0.13842261504795614
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CNc1cnc2cncnc2[nH+]1",
        "std_free_energy": -1.0517001152038574,
        "relative_population": 0.15484559907369325
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.51,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]