[
  {
    "molid": "mol4664",
    "smiles": "Nc1cnc2ccccc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cnc2ccccc2n1",
        "std_free_energy": -8.229305267333984,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cnc2ccccc2[nH+]1",
        "std_free_energy": -1.303846836090088,
        "relative_population": 0.33717537674934184
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1c[nH+]c2ccccc2n1",
        "std_free_energy": -1.0951870679855347,
        "relative_population": 0.273675591597717
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1cnc2ccccc2n1",
        "std_free_energy": -1.4472060203552246,
        "relative_population": 0.38914903165294124
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.93,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.87,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.9300001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.90000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.96000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]