[
  {
    "molid": "mol19951",
    "smiles": "CN[C@@H]1CCN(c2cc(N)nc(NC(C)C)c2)C1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN[C@@H]1CC[NH+](c2cc(N)nc(NC(C)C)c2)C1",
        "std_free_energy": -7.344705581665039,
        "relative_population": 0.16573444844132906
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN[C@@H]1CCN(c2cc([NH3+])nc(NC(C)C)c2)C1",
        "std_free_energy": -6.4354681968688965,
        "relative_population": 0.06676302534352013
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN[C@@H]1CCN(c2cc(N)nc([NH2+]C(C)C)c2)C1",
        "std_free_energy": -7.0319600105285645,
        "relative_population": 0.12122413992919598
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN[C@@H]1CCN(c2cc(N)[nH+]c(NC(C)C)c2)C1",
        "std_free_energy": -7.2340545654296875,
        "relative_population": 0.14837395100836853
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "C[NH2+][C@@H]1CCN(c2cc(N)nc(NC(C)C)c2)C1",
        "std_free_energy": -8.444726943969727,
        "relative_population": 0.49790443527758627
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH2+][C@@H]1CCN(c2cc(N)nc([NH2+]C(C)C)c2)C1",
        "std_free_energy": -11.273499488830566,
        "relative_population": 0.25658275483342585
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "C[NH2+][C@@H]1CCN(c2cc([NH3+])nc(NC(C)C)c2)C1",
        "std_free_energy": -10.053711891174316,
        "relative_population": 0.07576706093163144
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "C[NH2+][C@@H]1CCN(c2cc(N)[nH+]c(NC(C)C)c2)C1",
        "std_free_energy": -12.227033615112305,
        "relative_population": 0.6657973665311852
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]