[
  {
    "molid": "mol4322",
    "smiles": "Nc1cncc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cncc2ccccc12",
        "std_free_energy": -5.138100624084473,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cncc2ccccc12",
        "std_free_energy": -3.2889461517333984,
        "relative_population": 0.2770240902438301
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1c[nH+]cc2ccccc12",
        "std_free_energy": -4.248217582702637,
        "relative_population": 0.7229759097561699
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1c[nH+]cc2ccccc12",
        "std_free_energy": 15.568577766418457,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.26,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.2800002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.26000022888184,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.28000020980835,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.255,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -2.29,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]