[
  {
    "molid": "mol4925",
    "smiles": "Cn1ncc2c(N)ncnc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1ncc2c(N)ncnc21",
        "std_free_energy": -7.766998291015625,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1[nH+]cc2c(N)ncnc21",
        "std_free_energy": -0.5808773040771484,
        "relative_population": 0.16369590586277336
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1ncc2c([NH3+])ncnc21",
        "std_free_energy": -0.7198166251182556,
        "relative_population": 0.18809549671363648
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1ncc2c(N)[nH+]cnc21",
        "std_free_energy": -1.3238816261291504,
        "relative_population": 0.3441283836780667
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1ncc2c(N)nc[nH+]c21",
        "std_free_energy": -1.2001583576202393,
        "relative_population": 0.3040802137455234
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.32,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.3200002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.32000017166138,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]