[
  {
    "molid": "mol5969",
    "smiles": "N[C@H]1C[C@H](N)C[C@@H](N)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N[C@H]1C[C@H](N)C[C@@H](N)C1",
        "std_free_energy": 0.8519206047058105,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N[C@@H]1C[C@H](N)C[C@@H]([NH3+])C1",
        "std_free_energy": -7.345621109008789,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "NC1C[C@H]([NH3+])C[C@@H]([NH3+])C1",
        "std_free_energy": -9.338220596313477,
        "relative_population": 1.0
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "[NH3+]C1C[C@H]([NH3+])C[C@@H]([NH3+])C1",
        "std_free_energy": -11.109993934631348,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.9,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]