[
  {
    "molid": "mol8253",
    "smiles": "Cn1cnc2nc(N)nc(O)c21",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cn1cnc2nc(N)nc(O)c21",
        "std_free_energy": -7.087519645690918,
        "relative_population": 0.9998992635607186
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cnc2nc([NH3+])nc(O)c21",
        "std_free_energy": 1.4660173654556274,
        "relative_population": 0.22069530246565014
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c[nH+]c2nc(N)nc(O)c21",
        "std_free_energy": 1.0468279123306274,
        "relative_population": 0.3356176217659562
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1cnc2[nH+]c(N)nc(O)c21",
        "std_free_energy": 1.1145942211151123,
        "relative_population": 0.31362756169485
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Cn1cnc2nc(N)[nH+]c(O)c21",
        "std_free_energy": 1.994920015335083,
        "relative_population": 0.13004497841872123
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1cnc2nc(N)nc([O-])c21",
        "std_free_energy": -2.98022723197937,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.95,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.43,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.4300003,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.57,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.5699999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.64000010490417,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]