[
  {
    "molid": "mol5903",
    "smiles": "CC(N)CCN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](N)CCN",
        "std_free_energy": 1.2226557731628418,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H](N)CC[NH3+]",
        "std_free_energy": -8.01630973815918,
        "relative_population": 0.5682343728434465
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@H]([NH3+])CCN",
        "std_free_energy": -7.741658687591553,
        "relative_population": 0.43176562715655353
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[C@H]([NH3+])CC[NH3+]",
        "std_free_energy": -13.222054481506348,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.42,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.72,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]