[
  {
    "molid": "mol3336",
    "smiles": "Nc1cc(N)c(O)c(N)c1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1cc(N)c(O)c(N)c1",
        "std_free_energy": -5.508962631225586,
        "relative_population": 0.9996289453624814
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cc(N)c(O)c([NH3+])c1",
        "std_free_energy": -4.1609649658203125,
        "relative_population": 0.4282379751795724
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cc([NH3+])cc(N)c1O",
        "std_free_energy": -4.449851036071777,
        "relative_population": 0.5716718443642831
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Nc1cc([NH3+])c(O)c([NH3+])c1",
        "std_free_energy": 2.500744342803955,
        "relative_population": 0.34110104886217013
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Nc1cc([NH3+])cc([NH3+])c1O",
        "std_free_energy": 1.8436180353164673,
        "relative_population": 0.6580658957631299
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "[NH3+]c1cc([NH3+])c(O)c([NH3+])c1",
        "std_free_energy": 5.1225714683532715,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cc(N)c([O-])c(N)c1",
        "std_free_energy": 3.915379047393799,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.8,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.09999990463257,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.0,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.3,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "OCHEM"
      }
    ]
  }
]