[
  {
    "molid": "mol6239",
    "smiles": "NCC(N)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC[C@H](N)c1ccccc1",
        "std_free_energy": -2.0093419551849365,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC[C@H]([NH3+])c1ccccc1",
        "std_free_energy": -7.635658264160156,
        "relative_population": 0.45158889198814994
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N[C@@H](C[NH3+])c1ccccc1",
        "std_free_energy": -7.829911231994629,
        "relative_population": 0.54841110801185
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]C[C@H]([NH3+])c1ccccc1",
        "std_free_energy": -6.8559370040893555,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.757,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.76,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]