[
  {
    "molid": "mol17848",
    "smiles": "CN1CCN(c2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCN(C)CC3)n2)CC1",
    "microspecies": [
      {
        "id": "3_8",
        "charge": 3,
        "smiles": "C[NH+]1CCN(c2nc(Nc3ccc([N+](=O)[O-])cc3)[nH+]c(N3CC[NH+](C)CC3)n2)CC1",
        "std_free_energy": -0.05668087303638458,
        "relative_population": 0.17597759785021727
      },
      {
        "id": "3_14",
        "charge": 3,
        "smiles": "C[NH+]1CCN(c2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CC[NH+](C)CC3)[nH+]2)CC1",
        "std_free_energy": -0.5259312391281128,
        "relative_population": 0.28135214451617685
      },
      {
        "id": "3_17",
        "charge": 3,
        "smiles": "C[NH+]1CCN(c2nc([NH2+]c3ccc([N+](=O)[O-])cc3)nc(N3CC[NH+](C)CC3)n2)CC1",
        "std_free_energy": -0.05587690323591232,
        "relative_population": 0.1758361740338424
      },
      {
        "id": "3_30",
        "charge": 3,
        "smiles": "C[NH+]1CCN(c2nc(Nc3ccc([N+](=O)[O-])cc3)nc([NH+]3CC[NH+](C)CC3)n2)CC1",
        "std_free_energy": -0.7225197553634644,
        "relative_population": 0.342473945858235
      },
      {
        "id": "4_5",
        "charge": 4,
        "smiles": "CN1CCN(c2nc([NH2+]c3ccc([N+](=O)[O-])cc3)nc([NH+]3CC[NH+](C)CC3)[nH+]2)CC1",
        "std_free_energy": 6.010790824890137,
        "relative_population": 0.07129700134759928
      },
      {
        "id": "4_24",
        "charge": 4,
        "smiles": "C[NH+]1CC[NH+](c2nc(Nc3ccc([N+](=O)[O-])cc3)nc([NH+]3CC[NH+](C)CC3)n2)CC1",
        "std_free_energy": 3.514254570007324,
        "relative_population": 0.8655719692880608
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.88,
        "charge_state_pre": 4,
        "charge_state_post": 3,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]