[
  {
    "molid": "mol8158",
    "smiles": "CC1=Nc2nccnc2CN1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=Nc2nccnc2CN1",
        "std_free_energy": -5.9650139808654785,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=[NH+]c2nccnc2CN1",
        "std_free_energy": -6.001768589019775,
        "relative_population": 0.842428010739956
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1=Nc2[nH+]ccnc2CN1",
        "std_free_energy": -3.283386468887329,
        "relative_population": 0.05558459481821797
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC1=Nc2ncc[nH+]c2CN1",
        "std_free_energy": -3.890329599380493,
        "relative_population": 0.101987394441826
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.26,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]