[
  {
    "molid": "mol25459",
    "smiles": "N#Cc1nn(-c2ccncc2)nc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1nn(-c2ccncc2)nc1N",
        "std_free_energy": -5.948945045471191,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#Cc1nn(-c2ccncc2)[nH+]c1N",
        "std_free_energy": 1.3668745756149292,
        "relative_population": 0.12058508638297459
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N#Cc1nn(-c2cc[nH+]cc2)nc1N",
        "std_free_energy": -0.08546817302703857,
        "relative_population": 0.5152737760822576
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N#Cc1[nH+]n(-c2ccncc2)nc1N",
        "std_free_energy": 1.891778826713562,
        "relative_population": 0.07133958507237412
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "N#Cc1nn(-c2ccncc2)nc1[NH3+]",
        "std_free_energy": 0.4797351062297821,
        "relative_population": 0.29280155246239387
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]