[
  {
    "molid": "mol4665",
    "smiles": "Nc1cccc2nccnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cccc2nccnc12",
        "std_free_energy": -9.852106094360352,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cccc2[nH+]ccnc12",
        "std_free_energy": 0.8739277124404907,
        "relative_population": 0.18831226465660378
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cccc2ncc[nH+]c12",
        "std_free_energy": 0.7608010172843933,
        "relative_population": 0.21086713902818136
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1cccc2nccnc12",
        "std_free_energy": -0.28626710176467896,
        "relative_population": 0.6008205963152149
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.6199999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.61999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]