[
  {
    "molid": "mol25891",
    "smiles": "Cn1nnc(-c2ccccc2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1nnc(-c2ccccc2)n1",
        "std_free_energy": -6.468052387237549,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1nnc(-c2ccccc2)[nH+]1",
        "std_free_energy": 11.496881484985352,
        "relative_population": 0.17015649870781663
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1nc(-c2ccccc2)n[nH+]1",
        "std_free_energy": 10.217609405517578,
        "relative_population": 0.6115463036466597
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1n[nH+]c(-c2ccccc2)n1",
        "std_free_energy": 11.247742652893066,
        "relative_population": 0.21829719764552363
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.15000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -3.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]