[
  {
    "molid": "mol5034",
    "smiles": "Nc1nc2ccccc2c2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc2ccccc2c2ccccc12",
        "std_free_energy": -4.854470252990723,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1nc2ccccc2c2ccccc12",
        "std_free_energy": -5.120808124542236,
        "relative_population": 0.2635668173848647
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1[nH+]c2ccccc2c2ccccc12",
        "std_free_energy": -6.148319721221924,
        "relative_population": 0.7364331826151354
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.23,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.3099999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.30999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.26999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.23000001907349,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]