[
  {
    "molid": "mol4849",
    "smiles": "Nc1nc2ncncc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc2ncncc2[nH]1",
        "std_free_energy": -6.577505111694336,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1[nH]c2cncnc2[nH+]1",
        "std_free_energy": -1.2750110626220703,
        "relative_population": 0.2943671477153376
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc2[nH+]cncc2[nH]1",
        "std_free_energy": -0.7803386449813843,
        "relative_population": 0.17949643954837272
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc2nc[nH+]cc2[nH]1",
        "std_free_energy": -1.102970004081726,
        "relative_population": 0.24784083144964425
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "[NH3+]c1nc2ncncc2[nH]1",
        "std_free_energy": -1.2188670635223389,
        "relative_population": 0.2782955812866454
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1nc2ncncc2[n-]1",
        "std_free_energy": -0.20699971914291382,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.38,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.36,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.3599997,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.35999965667725,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.64,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.68,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.6799998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.67999982833862,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]