[
  {
    "molid": "mol8156",
    "smiles": "Cn1cncc2ncc(=N)nc1-2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cncc2ncc(=N)nc1-2",
        "std_free_energy": -7.197294235229492,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cncc2ncc(=[NH2+])nc1-2",
        "std_free_energy": -1.6327522993087769,
        "relative_population": 0.19510623677824415
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c[nH+]cc2ncc(=N)nc1-2",
        "std_free_energy": -2.104299783706665,
        "relative_population": 0.3126522962937173
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1cncc2[nH+]cc(=N)nc1-2",
        "std_free_energy": -1.4225572347640991,
        "relative_population": 0.15811919536569774
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1cncc2ncc(=N)[nH+]c1-2",
        "std_free_energy": -2.170715093612671,
        "relative_population": 0.3341222715623408
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.33,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]