[
  {
    "molid": "mol3616",
    "smiles": "Cc1cnccc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnccc1N",
        "std_free_energy": -3.8604745864868164,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c[nH+]ccc1N",
        "std_free_energy": -9.372291564941406,
        "relative_population": 0.6224349021374017
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cnccc1[NH3+]",
        "std_free_energy": -8.872395515441895,
        "relative_population": 0.37756509786259823
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.43,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.1499996,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.44999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]