[
  {
    "molid": "mol4919",
    "smiles": "Cc1n[nH]c2c(NCc3ccco3)ncnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1n[nH]c2c(NCc3ccco3)ncnc12",
        "std_free_energy": -7.066239356994629,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+][nH]c2c(NCc3ccco3)ncnc12",
        "std_free_energy": -0.984708309173584,
        "relative_population": 0.12649944749100567
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1n[nH]c2c(NCc3ccco3)[nH+]cnc12",
        "std_free_energy": -1.667060375213623,
        "relative_population": 0.2502824315840958
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1n[nH]c2c([NH2+]Cc3ccco3)ncnc12",
        "std_free_energy": -1.5247480869293213,
        "relative_population": 0.21708255484226097
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1n[nH]c2c(NCc3ccco3)nc[nH+]c12",
        "std_free_energy": -2.1511573791503906,
        "relative_population": 0.4061355660826375
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.8400002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.84000015258789,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]