[
  {
    "molid": "mol4125",
    "smiles": "Nc1cnc(N)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cnc(N)nc1",
        "std_free_energy": -7.887263298034668,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ncc([NH3+])cn1",
        "std_free_energy": -2.4717745780944824,
        "relative_population": 0.42586640487391186
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cnc(N)[nH+]c1",
        "std_free_energy": -1.827898621559143,
        "relative_population": 0.22368744372952257
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cnc([NH3+])nc1",
        "std_free_energy": -2.276855945587158,
        "relative_population": 0.3504461513965656
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1cnc([NH3+])nc1",
        "std_free_energy": 11.153717994689941,
        "relative_population": 0.8062693261011894
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Nc1cnc([NH3+])[nH+]c1",
        "std_free_energy": 13.812905311584473,
        "relative_population": 0.05644295721185315
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "Nc1c[nH+]c(N)[nH+]c1",
        "std_free_energy": 13.176482200622559,
        "relative_population": 0.10666079217483473
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.93,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.63,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 0.99,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]