[
  {
    "molid": "mol5005",
    "smiles": "Nc1ccc2nc3cc(N)ccc3cc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc2nc3cc(N)ccc3cc2c1",
        "std_free_energy": -5.4843268394470215,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc2[nH+]c3cc(N)ccc3cc2c1",
        "std_free_energy": -8.59549331665039,
        "relative_population": 0.3539070801097549
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc2nc3cc([NH3+])ccc3cc2c1",
        "std_free_energy": -8.665576934814453,
        "relative_population": 0.3795999789477773
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccc2cc3cc([NH3+])ccc3nc2c1",
        "std_free_energy": -8.311806678771973,
        "relative_population": 0.2664929409424679
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.11,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.06,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.1099997,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.10999965667725,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.60000038146973,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]