[
  {
    "molid": "mol4708",
    "smiles": "Nc1cnc2ncncc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cnc2ncncc2n1",
        "std_free_energy": -7.309535026550293,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cnc2[nH+]cncc2n1",
        "std_free_energy": -1.4238855838775635,
        "relative_population": 0.29114957070803166
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cnc2ncncc2[nH+]1",
        "std_free_energy": -0.48217448592185974,
        "relative_population": 0.11353668787233596
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1cnc2ncncc2n1",
        "std_free_energy": -1.0003505945205688,
        "relative_population": 0.19062385379310168
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1c[nH+]c2ncncc2n1",
        "std_free_energy": -0.8427925705909729,
        "relative_population": 0.16283608975221045
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1cnc2nc[nH+]cc2n1",
        "std_free_energy": -1.2383818626403809,
        "relative_population": 0.24185379787432035
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.15000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]