[
  {
    "molid": "mol1290",
    "smiles": "c1cc(CCN2CCCC2)ccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1cc(CCN2CCCC2)ccn1",
        "std_free_energy": -1.7532943487167358,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1cc(CC[NH+]2CCCC2)ccn1",
        "std_free_energy": -8.600662231445312,
        "relative_population": 0.9600622469976745
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1cc(CC[NH+]2CCCC2)cc[nH+]1",
        "std_free_energy": -2.9321932792663574,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.27000045776367,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.65,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.65000009536743,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.71,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]