[
  {
    "molid": "mol4394",
    "smiles": "Nc1cc(N)c2cccnc2c1O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Nc1cc(N)c2cccnc2c1O",
        "std_free_energy": -5.658885955810547,
        "relative_population": 0.9705532706718405
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cc([NH3+])c(O)c2ncccc12",
        "std_free_energy": -5.008335590362549,
        "relative_population": 0.2812505168844153
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cc([NH3+])c2cccnc2c1O",
        "std_free_energy": -5.037527084350586,
        "relative_population": 0.2895816471249975
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cc(N)c2ccc[nH+]c2c1O",
        "std_free_energy": -5.430864334106445,
        "relative_population": 0.4291362789668625
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1cc([NH3+])c2cccnc2c1O",
        "std_free_energy": 2.7622392177581787,
        "relative_population": 0.6354306176704204
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Nc1cc([NH3+])c(O)c2[nH+]cccc12",
        "std_free_energy": 4.498692989349365,
        "relative_population": 0.11192725323034301
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Nc1cc([NH3+])c2ccc[nH+]c2c1O",
        "std_free_energy": 3.6865408420562744,
        "relative_population": 0.25214423448061934
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cc(N)c2cccnc2c1[O-]",
        "std_free_energy": 4.298331260681152,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.83,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.96000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.83000004291534,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]