[
  {
    "molid": "mol4707",
    "smiles": "Nc1ncnc2nccnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncnc2nccnc12",
        "std_free_energy": -7.695970058441162,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc[nH+]c2nccnc12",
        "std_free_energy": -1.4233286380767822,
        "relative_population": 0.26137567328001404
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ncnc2[nH+]ccnc12",
        "std_free_energy": -1.2684669494628906,
        "relative_population": 0.223877056226677
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ncnc2ncc[nH+]c12",
        "std_free_energy": -0.6203309893608093,
        "relative_population": 0.11709213282369893
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1[nH+]cnc2nccnc12",
        "std_free_energy": -1.2193548679351807,
        "relative_population": 0.2131476170620861
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "[NH3+]c1ncnc2nccnc12",
        "std_free_energy": -1.0750601291656494,
        "relative_population": 0.1845075206075239
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.454,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.50999999046326,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.55999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]