[
  {
    "molid": "mol6370",
    "smiles": "Nc1ccnc(O)c1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1ccnc(O)c1",
        "std_free_energy": -7.520132541656494,
        "relative_population": 0.9999995361295794
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccnc(O)c1",
        "std_free_energy": -0.12304623425006866,
        "relative_population": 0.4337719328822244
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cc[nH+]c(O)c1",
        "std_free_energy": -0.38952428102493286,
        "relative_population": 0.5662280671177756
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1cc[nH+]c(O)c1",
        "std_free_energy": 18.775049209594727,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccnc([O-])c1",
        "std_free_energy": 5.038449764251709,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 13.54,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 13.539999961853,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.65000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -5.1399998664856,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]