[
  {
    "molid": "mol4931",
    "smiles": "Cn1ncc2c(Nc3ccccc3)ncnc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1ncc2c(Nc3ccccc3)ncnc21",
        "std_free_energy": -7.80039119720459,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1[nH+]cc2c(Nc3ccccc3)ncnc21",
        "std_free_energy": 0.9923180937767029,
        "relative_population": 0.13903235473651301
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1ncc2c(Nc3ccccc3)nc[nH+]c21",
        "std_free_energy": -0.024186275899410248,
        "relative_population": 0.38421836261493697
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1ncc2c([NH2+]c3ccccc3)ncnc21",
        "std_free_energy": 0.8775440454483032,
        "relative_population": 0.1559414665259097
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1ncc2c(Nc3ccccc3)[nH+]cnc21",
        "std_free_energy": 0.15618252754211426,
        "relative_population": 0.3208078161226403
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.49,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.52999997138977,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]