[
  {
    "molid": "mol35495",
    "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": 0.8912819623947144,
        "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": -7.429943084716797,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "N[C@H]1C[C@@H]([NH3+])C[C@@H]([NH3+])C1",
        "std_free_energy": -9.643264770507812,
        "relative_population": 1.0
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "[NH3+][C@H]1C[C@@H]([NH3+])C[C@@H]([NH3+])C1",
        "std_free_energy": -11.409221649169922,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.06999969482422,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.76000022888184,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]