[
  {
    "molid": "mol8045",
    "smiles": "NC1=Nc2nccnc2CN1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC1=Nc2nccnc2CN1",
        "std_free_energy": -4.009232521057129,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC1=[NH+]c2nccnc2CN1",
        "std_free_energy": -8.324335098266602,
        "relative_population": 0.7199261834707887
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC1=Nc2ncc[nH+]c2CN1",
        "std_free_energy": -7.060613632202148,
        "relative_population": 0.2034514126162116
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NC1=Nc2[nH+]ccnc2CN1",
        "std_free_energy": -6.084075927734375,
        "relative_population": 0.0766224039129997
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.68,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]