[
  {
    "molid": "mol4933",
    "smiles": "Cn1ncc2c(NCc3ccccc3)ncnc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1ncc2c(NCc3ccccc3)ncnc21",
        "std_free_energy": -7.811801433563232,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1ncc2c(NCc3ccccc3)[nH+]cnc21",
        "std_free_energy": -0.22280216217041016,
        "relative_population": 0.29937635053190736
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1[nH+]cc2c(NCc3ccccc3)ncnc21",
        "std_free_energy": 0.5635395646095276,
        "relative_population": 0.13636835984377432
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1ncc2c(NCc3ccccc3)nc[nH+]c21",
        "std_free_energy": -0.34078341722488403,
        "relative_population": 0.3368651609403995
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1ncc2c([NH2+]Cc3ccccc3)ncnc21",
        "std_free_energy": 0.05223214626312256,
        "relative_population": 0.2273901286839189
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.66,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.6600001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.66000008583069,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]