[
  {
    "molid": "mol4921",
    "smiles": "Nc1ncnc2[nH]ncc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncnc2[nH]ncc12",
        "std_free_energy": -7.727239608764648,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc[nH+]c2[nH]ncc12",
        "std_free_energy": -1.9875266551971436,
        "relative_population": 0.3553956843550467
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ncnc2[nH][nH+]cc12",
        "std_free_energy": -1.3294570446014404,
        "relative_population": 0.18404166312175138
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1[nH+]cnc2[nH]ncc12",
        "std_free_energy": -1.823769450187683,
        "relative_population": 0.3017124970977138
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "[NH3+]c1ncnc2[nH]ncc12",
        "std_free_energy": -1.1822562217712402,
        "relative_population": 0.15885015542548817
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ncnc2[n-]ncc12",
        "std_free_energy": 2.157064437866211,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.88,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.84,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.5900002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.59000015258789,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]