[
  {
    "molid": "mol6330",
    "smiles": "NCCC1CCCCN1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCC[C@H]1CCCCN1",
        "std_free_energy": 1.436452865600586,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CC[C@H]1CCCCN1",
        "std_free_energy": -7.512187480926514,
        "relative_population": 0.3771058684109732
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NCC[C@H]1CCCC[NH2+]1",
        "std_free_energy": -8.0140380859375,
        "relative_population": 0.6228941315890268
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]CC[C@H]1CCCC[NH2+]1",
        "std_free_energy": -13.197892189025879,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.37,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.87,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.79,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.33,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.07,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.81,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]