[
  {
    "molid": "mol3592",
    "smiles": "c1cncc([C@@H]2CCCCN2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1cncc([C@@H]2CCCCN2)c1",
        "std_free_energy": 0.9047255516052246,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1cncc([C@@H]2CCCC[NH2+]2)c1",
        "std_free_energy": -10.146071434020996,
        "relative_population": 0.9955861689115323
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1c[nH+]cc([C@@H]2CCCC[NH2+]2)c1",
        "std_free_energy": -1.3908543586730957,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.21,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.80999994277954,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]