[
  {
    "molid": "mol8321",
    "smiles": "CNc1ncnc2c1ncn2C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ncnc2c1ncn2C",
        "std_free_energy": -7.597116947174072,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1ncnc2c1[nH+]cn2C",
        "std_free_energy": -0.4266117513179779,
        "relative_population": 0.17954800815419183
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1ncnc2c1ncn2C",
        "std_free_energy": -0.785735011100769,
        "relative_population": 0.2571259099351846
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1nc[nH+]c2c1ncn2C",
        "std_free_energy": -0.8226655125617981,
        "relative_population": 0.2667992194161123
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1[nH+]cnc2c1ncn2C",
        "std_free_energy": -0.9283069372177124,
        "relative_population": 0.2965268624945112
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]