[
  {
    "molid": "mol4543",
    "smiles": "Nc1nc2ccccc2s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc2ccccc2s1",
        "std_free_energy": -6.228051662445068,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1[nH+]c2ccccc2s1",
        "std_free_energy": -0.8598803877830505,
        "relative_population": 0.455379639548904
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1nc2ccccc2s1",
        "std_free_energy": -1.0388379096984863,
        "relative_population": 0.544620360451096
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.51,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.5100002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.51000022888184,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]