[
  {
    "molid": "mol4357",
    "smiles": "Nc1ccnc2c(O)cccc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1ccnc2c(O)cccc12",
        "std_free_energy": -4.454388618469238,
        "relative_population": 0.05003374321956648
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Nc1cc[nH+]c2c([O-])cccc12",
        "std_free_energy": -7.397910118103027,
        "relative_population": 0.9497693273878222
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccnc2c(O)cccc12",
        "std_free_energy": -7.887905597686768,
        "relative_population": 0.43493011530052433
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cc[nH+]c2c(O)cccc12",
        "std_free_energy": -8.149669647216797,
        "relative_population": 0.5650698846993427
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1cc[nH+]c2c(O)cccc12",
        "std_free_energy": 21.217697143554688,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccnc2c([O-])cccc12",
        "std_free_energy": 1.16627836227417,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.71,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.710000038147,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.9099998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.90999984741211,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.71000003814697,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]