[
  {
    "molid": "mol3200",
    "smiles": "NCC(N)CN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCC(N)CN",
        "std_free_energy": -1.2208116054534912,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NCC(N)C[NH3+]",
        "std_free_energy": -7.971065521240234,
        "relative_population": 0.6116262064683022
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NCC([NH3+])CN",
        "std_free_energy": -7.516912460327148,
        "relative_population": 0.3883737935316977
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "NC(C[NH3+])C[NH3+]",
        "std_free_energy": -12.670196533203125,
        "relative_population": 0.9885627583740149
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "[NH3+]CC([NH3+])C[NH3+]",
        "std_free_energy": -5.576595306396484,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.63000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.95,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.59,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.5900002,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.59000015258789,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.94999980926514,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.80000019073486,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.72,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.99,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.72000002861023,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.99000000953674,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.71000003814697,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]