[
  {
    "molid": "mol4600",
    "smiles": "Nc1ncc2ccccc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncc2ccccc2n1",
        "std_free_energy": -7.036449432373047,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ncc2ccccc2[nH+]1",
        "std_free_energy": -2.3497314453125,
        "relative_population": 0.41875015065216076
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc2ccccc2c[nH+]1",
        "std_free_energy": -2.0452115535736084,
        "relative_population": 0.30881875492487293
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1ncc2ccccc2n1",
        "std_free_energy": -1.9198427200317383,
        "relative_population": 0.2724310944229663
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.8000002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.78000020980835,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.82000017166138,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.80999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.43,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]