[
  {
    "molid": "mol4949",
    "smiles": "Cn1ncc2c(NCc3ccco3)ncnc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1ncc2c(NCc3ccco3)ncnc21",
        "std_free_energy": -7.710508346557617,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1[nH+]cc2c(NCc3ccco3)ncnc21",
        "std_free_energy": 0.6911865472793579,
        "relative_population": 0.1616594108967345
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1ncc2c([NH2+]Cc3ccco3)ncnc21",
        "std_free_energy": 0.39082181453704834,
        "relative_population": 0.21829698516628682
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1ncc2c(NCc3ccco3)[nH+]cnc21",
        "std_free_energy": 0.1810067594051361,
        "relative_population": 0.2692583985901196
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1ncc2c(NCc3ccco3)nc[nH+]c21",
        "std_free_energy": -0.08349581807851791,
        "relative_population": 0.35078520534685914
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.79999995231628,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]