[
  {
    "molid": "mol26266",
    "smiles": "CNc1ncnc2c1N=C(C)C(C)N2C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ncnc2c1N=C(C)[C@H](C)N2C",
        "std_free_energy": -6.807143211364746,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1ncnc2c1N=C(C)[C@H](C)N2C",
        "std_free_energy": -2.139542818069458,
        "relative_population": 0.22921238602181349
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1[nH+]cnc2c1N=C(C)[C@H](C)N2C",
        "std_free_energy": -1.8930144309997559,
        "relative_population": 0.17913158303586477
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1ncnc2c1[NH+]=C(C)[C@H](C)N2C",
        "std_free_energy": -1.4781914949417114,
        "relative_population": 0.11830874618352083
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1ncnc2c1N=C(C)[C@H](C)[NH+]2C",
        "std_free_energy": -2.2349913120269775,
        "relative_population": 0.25216850068464736
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CNc1nc[nH+]c2c1N=C(C)[C@H](C)N2C",
        "std_free_energy": -2.103865146636963,
        "relative_population": 0.22117878407415364
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.64,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]