[
  {
    "molid": "mol3780",
    "smiles": "c1ccc(C2CCCCN2)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc([C@H]2CCCCN2)nc1",
        "std_free_energy": -0.2672334313392639,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc([C@H]2CCCC[NH2+]2)nc1",
        "std_free_energy": -9.72098445892334,
        "relative_population": 0.9772151438563537
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1ccc([C@H]2CCCC[NH2+]2)[nH+]c1",
        "std_free_energy": 0.1310425102710724,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.10000038146973,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -0.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]