[
  {
    "molid": "mol8348",
    "smiles": "CC1=Nc2[nH]nnc2CN1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=Nc2[nH]nnc2CN1",
        "std_free_energy": -6.707097053527832,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=[NH+]c2[nH]nnc2CN1",
        "std_free_energy": -0.21900038421154022,
        "relative_population": 0.5827518661844884
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1=Nc2[nH]n[nH+]c2CN1",
        "std_free_energy": 1.2644695043563843,
        "relative_population": 0.13219678285973976
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC1=Nc2[nH][nH+]nc2CN1",
        "std_free_energy": 0.4960917532444,
        "relative_population": 0.2850513509557718
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1=Nc2[n-]nnc2CN1",
        "std_free_energy": -4.065762519836426,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]