[
  {
    "molid": "mol8014",
    "smiles": "c1cc2cncnc2cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1cc2cncnc2cn1",
        "std_free_energy": -8.282233238220215,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1cc2cnc[nH+]c2cn1",
        "std_free_energy": -0.947706937789917,
        "relative_population": 0.4702783853930091
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1cc2c[nH+]cnc2cn1",
        "std_free_energy": -0.48641109466552734,
        "relative_population": 0.29649459400712874
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1ncc2cc[nH+]cc2n1",
        "std_free_energy": -0.24639442563056946,
        "relative_population": 0.2332270205998623
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1cc2c[nH+]cnc2c[nH+]1",
        "std_free_energy": 11.281954765319824,
        "relative_population": 0.16856294312829567
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "c1cc2c[nH+]c[nH+]c2cn1",
        "std_free_energy": 9.727141380310059,
        "relative_population": 0.7980111859020472
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.69999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.81,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.80999994277954,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]